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 0.585 0.462 0.480- 48 2.05 3 2.05 4 2.07 5 2.25
2 0.303 0.528 0.452- 46 1.01 11 1.46 12 1.46
3 0.650 0.356 0.423- 15 1.45 16 1.45 1 2.05
4 0.622 0.450 0.613- 13 1.46 14 1.46 1 2.07
5 0.599 0.594 0.411- 10 1.53 9 1.54 6 1.55 1 2.25
6 0.588 0.677 0.472- 18 1.10 17 1.11 5 1.55 7 1.55
7 0.682 0.702 0.508- 20 1.10 19 1.10 8 1.55 6 1.55
8 0.747 0.636 0.463- 21 1.10 22 1.10 9 1.53 7 1.55
9 0.697 0.603 0.381- 23 1.10 24 1.11 8 1.53 5 1.54
10 0.533 0.592 0.334- 26 1.10 27 1.10 25 1.11 5 1.53
11 0.301 0.600 0.517- 29 1.09 30 1.10 28 1.11 2 1.46
12 0.228 0.467 0.461- 33 1.10 31 1.10 32 1.11 2 1.46
13 0.602 0.521 0.676- 35 1.10 36 1.11 34 1.11 4 1.46
14 0.606 0.363 0.652- 37 1.10 39 1.11 38 1.11 4 1.46
15 0.745 0.343 0.440- 42 1.10 41 1.11 40 1.11 3 1.45
16 0.624 0.334 0.333- 43 1.10 44 1.11 45 1.11 3 1.45
17 0.561 0.731 0.431- 6 1.11
18 0.539 0.667 0.526- 6 1.10
19 0.698 0.771 0.489- 7 1.10
20 0.686 0.699 0.581- 7 1.10
21 0.812 0.667 0.447- 8 1.10
22 0.761 0.580 0.508- 8 1.10
23 0.725 0.541 0.352- 9 1.10
24 0.700 0.654 0.328- 9 1.11
25 0.539 0.654 0.295- 10 1.11
26 0.463 0.587 0.357- 10 1.10
27 0.545 0.536 0.288- 10 1.10
28 0.297 0.577 0.587- 11 1.11
29 0.240 0.638 0.504- 11 1.09
30 0.358 0.645 0.510- 11 1.10
31 0.166 0.505 0.447- 12 1.10
32 0.222 0.439 0.529- 12 1.11
33 0.234 0.412 0.412- 12 1.10
34 0.533 0.521 0.700- 13 1.11
35 0.616 0.587 0.647- 13 1.10
36 0.646 0.515 0.735- 13 1.11
37 0.621 0.310 0.603- 14 1.10
38 0.537 0.354 0.676- 14 1.11
39 0.651 0.353 0.710- 14 1.11
40 0.788 0.381 0.394- 15 1.11
41 0.761 0.271 0.431- 15 1.11
42 0.761 0.362 0.509- 15 1.10
43 0.552 0.346 0.324- 16 1.10
44 0.636 0.263 0.320- 16 1.11
45 0.660 0.372 0.281- 16 1.11
46 0.361 0.493 0.458- 2 1.01
47 0.460 0.352 0.487- 48 0.97
48 0.460 0.411 0.460- 47 0.97 1 2.05
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)
0.585068320 0.462116400 0.480430150
0.303450820 0.527969660 0.451790750
0.650252950 0.356246500 0.423447240
0.622105970 0.450409630 0.612784840
0.599289060 0.594213420 0.410998570
0.587654060 0.676537420 0.472323120
0.681736950 0.702001880 0.507617650
0.747342260 0.635981820 0.463256210
0.697216930 0.602694400 0.380757230
0.532702360 0.591795100 0.333910420
0.300945590 0.599597700 0.517166870
0.227944110 0.467099320 0.460581980
0.602487830 0.521454570 0.676033950
0.606335620 0.362787830 0.651814980
0.744582000 0.342806240 0.439759210
0.623724350 0.334039790 0.332869300
0.560914810 0.731444140 0.430933360
0.538639020 0.666527290 0.525918630
0.697883890 0.771040110 0.488684780
0.686017600 0.699266970 0.580762770
0.811947930 0.666761280 0.447121380
0.761345790 0.579587710 0.508404490
0.725376060 0.541455100 0.351747110
0.699860720 0.654143130 0.327678310
0.539124180 0.653909110 0.294587440
0.463116750 0.586872350 0.356656200
0.545320620 0.535616750 0.288395160
0.297297290 0.576837920 0.587266160
0.240309200 0.637976150 0.503905080
0.358014220 0.644921080 0.510039840
0.166116400 0.504571860 0.446508660
0.221671310 0.438683380 0.528883080
0.234228310 0.412108100 0.412226350
0.532510380 0.520855700 0.700387750
0.615794010 0.587295270 0.646688260
0.645922270 0.514721780 0.735405080
0.620608590 0.310024430 0.602850010
0.536922010 0.353850450 0.676138130
0.651048190 0.352771510 0.709663480
0.788184210 0.381118510 0.393566940
0.760933140 0.271287010 0.431384030
0.761210670 0.362092390 0.508657260
0.551824650 0.345725670 0.323804830
0.636414520 0.262557150 0.320117430
0.660388720 0.372462910 0.281140470
0.360639840 0.493488270 0.458460640
0.459796520 0.351811480 0.486562040
0.460237360 0.411085930 0.460045150
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)
0.58506832 0.46211640 0.48043015
0.30345082 0.52796966 0.45179075
0.65025295 0.35624650 0.42344724
0.62210597 0.45040963 0.61278484
0.59928906 0.59421342 0.41099857
0.58765406 0.67653742 0.47232312
0.68173695 0.70200188 0.50761765
0.74734226 0.63598182 0.46325621
0.69721693 0.60269440 0.38075723
0.53270236 0.59179510 0.33391042
0.30094559 0.59959770 0.51716687
0.22794411 0.46709932 0.46058198
0.60248783 0.52145457 0.67603395
0.60633562 0.36278783 0.65181498
0.74458200 0.34280624 0.43975921
0.62372435 0.33403979 0.33286930
0.56091481 0.73144414 0.43093336
0.53863902 0.66652729 0.52591863
0.69788389 0.77104011 0.48868478
0.68601760 0.69926697 0.58076277
0.81194793 0.66676128 0.44712138
0.76134579 0.57958771 0.50840449
0.72537606 0.54145510 0.35174711
0.69986072 0.65414313 0.32767831
0.53912418 0.65390911 0.29458744
0.46311675 0.58687235 0.35665620
0.54532062 0.53561675 0.28839516
0.29729729 0.57683792 0.58726616
0.24030920 0.63797615 0.50390508
0.35801422 0.64492108 0.51003984
0.16611640 0.50457186 0.44650866
0.22167131 0.43868338 0.52888308
0.23422831 0.41210810 0.41222635
0.53251038 0.52085570 0.70038775
0.61579401 0.58729527 0.64668826
0.64592227 0.51472178 0.73540508
0.62060859 0.31002443 0.60285001
0.53692201 0.35385045 0.67613813
0.65104819 0.35277151 0.70966348
0.78818421 0.38111851 0.39356694
0.76093314 0.27128701 0.43138403
0.76121067 0.36209239 0.50865726
0.55182465 0.34572567 0.32380483
0.63641452 0.26255715 0.32011743
0.66038872 0.37246291 0.28114047
0.36063984 0.49348827 0.45846064
0.45979652 0.35181148 0.48656204
0.46023736 0.41108593 0.46004515
position of ions in cartesian coordinates (Angst):
8.77602480 6.93174600 7.20645225
4.55176230 7.91954490 6.77686125
9.75379425 5.34369750 6.35170860
9.33158955 6.75614445 9.19177260
8.98933590 8.91320130 6.16497855
8.81481090 10.14806130 7.08484680
10.22605425 10.53002820 7.61426475
11.21013390 9.53972730 6.94884315
10.45825395 9.04041600 5.71135845
7.99053540 8.87692650 5.00865630
4.51418385 8.99396550 7.75750305
3.41916165 7.00648980 6.90872970
9.03731745 7.82181855 10.14050925
9.09503430 5.44181745 9.77722470
11.16873000 5.14209360 6.59638815
9.35586525 5.01059685 4.99303950
8.41372215 10.97166210 6.46400040
8.07958530 9.99790935 7.88877945
10.46825835 11.56560165 7.33027170
10.29026400 10.48900455 8.71144155
12.17921895 10.00141920 6.70682070
11.42018685 8.69381565 7.62606735
10.88064090 8.12182650 5.27620665
10.49791080 9.81214695 4.91517465
8.08686270 9.80863665 4.41881160
6.94675125 8.80308525 5.34984300
8.17980930 8.03425125 4.32592740
4.45945935 8.65256880 8.80899240
3.60463800 9.56964225 7.55857620
5.37021330 9.67381620 7.65059760
2.49174600 7.56857790 6.69762990
3.32506965 6.58025070 7.93324620
3.51342465 6.18162150 6.18339525
7.98765570 7.81283550 10.50581625
9.23691015 8.80942905 9.70032390
9.68883405 7.72082670 11.03107620
9.30912885 4.65036645 9.04275015
8.05383015 5.30775675 10.14207195
9.76572285 5.29157265 10.64495220
11.82276315 5.71677765 5.90350410
11.41399710 4.06930515 6.47076045
11.41816005 5.43138585 7.62985890
8.27736975 5.18588505 4.85707245
9.54621780 3.93835725 4.80176145
9.90583080 5.58694365 4.21710705
5.40959760 7.40232405 6.87690960
6.89694780 5.27717220 7.29843060
6.90356040 6.16628895 6.90067725
--------------------------------------------------------------------------------------------------------
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 610535. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6140. 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 6576 (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 : 212
total energy-change (2. order) : 0.7557178E+03 (-0.3244605E+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 = 8558.91917840
-Hartree energ DENC = -12531.13778978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86139941
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.05079864
eigenvalues EBANDS = -884.96499719
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.71776249 eV
energy without entropy = 755.66696385 energy(sigma->0) = 755.70082961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.7655825E+03 (-0.7251537E+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 = 8558.91917840
-Hartree energ DENC = -12531.13778978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86139941
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02101468
eigenvalues EBANDS = -1650.51773892
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.86476320 eV
energy without entropy = -9.88577789 energy(sigma->0) = -9.87176810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2550366E+03 (-0.2533192E+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 = 8558.91917840
-Hartree energ DENC = -12531.13778978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86139941
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02376440
eigenvalues EBANDS = -1905.55712958
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.90140414 eV
energy without entropy = -264.92516854 energy(sigma->0) = -264.90932561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2040819E+02 (-0.2034139E+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 = 8558.91917840
-Hartree energ DENC = -12531.13778978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86139941
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02057085
eigenvalues EBANDS = -1925.96212459
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.30959271 eV
energy without entropy = -285.33016355 energy(sigma->0) = -285.31644966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.5034110E+00 (-0.5031547E+00)
number of electron 114.0000009 magnetization
augmentation part 11.3670013 magnetization
Broyden mixing:
rms(total) = 0.27668E+01 rms(broyden)= 0.27648E+01
rms(prec ) = 0.32667E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12531.13778978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86139941
PAW double counting = 3898.64911838 -3948.35986481
entropy T*S EENTRO = 0.02036136
eigenvalues EBANDS = -1926.46532605
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -285.81300366 eV
energy without entropy = -285.83336502 energy(sigma->0) = -285.81979078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) : 0.2430438E+02 (-0.4961983E+01)
number of electron 114.0000002 magnetization
augmentation part 10.7679661 magnetization
Broyden mixing:
rms(total) = 0.13774E+01 rms(broyden)= 0.13770E+01
rms(prec ) = 0.15509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
1.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12748.73054703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 386.61402633
PAW double counting = 5721.46392661 -5770.89045591
entropy T*S EENTRO = 0.01874980
eigenvalues EBANDS = -1696.60342394
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261.50862630 eV
energy without entropy = -261.52737611 energy(sigma->0) = -261.51487624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3741038E+01 (-0.1184013E+01)
number of electron 114.0000003 magnetization
augmentation part 10.6090572 magnetization
Broyden mixing:
rms(total) = 0.72346E+00 rms(broyden)= 0.72325E+00
rms(prec ) = 0.79107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
1.2817 2.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12872.68644640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 393.60623563
PAW double counting = 7654.22510720 -7706.15293495
entropy T*S EENTRO = 0.02502663
eigenvalues EBANDS = -1573.40367415
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.76758820 eV
energy without entropy = -257.79261483 energy(sigma->0) = -257.77593041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.9219734E+00 (-0.1577671E+00)
number of electron 114.0000004 magnetization
augmentation part 10.6115687 magnetization
Broyden mixing:
rms(total) = 0.17784E+00 rms(broyden)= 0.17769E+00
rms(prec ) = 0.23613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.2945 1.1452 1.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12934.15039170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 397.18334023
PAW double counting = 9097.07822205 -9151.33907794
entropy T*S EENTRO = 0.02368811
eigenvalues EBANDS = -1512.26049336
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.84561476 eV
energy without entropy = -256.86930287 energy(sigma->0) = -256.85351079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1432976E+00 (-0.3140895E-01)
number of electron 114.0000003 magnetization
augmentation part 10.5925118 magnetization
Broyden mixing:
rms(total) = 0.74901E-01 rms(broyden)= 0.74762E-01
rms(prec ) = 0.12464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
2.2559 1.4357 1.0104 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12962.61544201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.41888447
PAW double counting = 9395.53986483 -9449.93955881
entropy T*S EENTRO = 0.01514968
eigenvalues EBANDS = -1484.74031316
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.70231714 eV
energy without entropy = -256.71746683 energy(sigma->0) = -256.70736704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3163942E-01 (-0.7631281E-02)
number of electron 114.0000003 magnetization
augmentation part 10.5827700 magnetization
Broyden mixing:
rms(total) = 0.60320E-01 rms(broyden)= 0.60277E-01
rms(prec ) = 0.10264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
2.1608 1.6994 1.0402 1.0080 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12974.71376085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.64378049
PAW double counting = 9399.71768304 -9454.02571074
entropy T*S EENTRO = 0.02246176
eigenvalues EBANDS = -1472.93422926
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.67067773 eV
energy without entropy = -256.69313948 energy(sigma->0) = -256.67816498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1615947E-01 (-0.5648018E-02)
number of electron 114.0000003 magnetization
augmentation part 10.5881658 magnetization
Broyden mixing:
rms(total) = 0.83580E-01 rms(broyden)= 0.83352E-01
rms(prec ) = 0.12172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
2.1747 2.1747 1.1017 1.1017 0.7607 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12986.30908485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.76408921
PAW double counting = 9375.48071346 -9429.75923290
entropy T*S EENTRO = 0.02610223
eigenvalues EBANDS = -1461.47620325
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.65451826 eV
energy without entropy = -256.68062049 energy(sigma->0) = -256.66321900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1146236E-01 (-0.5664467E-02)
number of electron 114.0000003 magnetization
augmentation part 10.5876785 magnetization
Broyden mixing:
rms(total) = 0.28738E-01 rms(broyden)= 0.28410E-01
rms(prec ) = 0.56593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
2.4388 2.4388 1.2788 1.0842 1.0842 0.7213 0.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -12995.94046952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 398.92851349
PAW double counting = 9360.65165827 -9414.84871562
entropy T*S EENTRO = 0.01745827
eigenvalues EBANDS = -1452.07059863
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.64305589 eV
energy without entropy = -256.66051416 energy(sigma->0) = -256.64887532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3357767E-02 (-0.2291184E-02)
number of electron 114.0000003 magnetization
augmentation part 10.5861343 magnetization
Broyden mixing:
rms(total) = 0.30003E-01 rms(broyden)= 0.29961E-01
rms(prec ) = 0.46132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
3.0059 2.6126 1.3470 1.0905 1.0905 1.0810 0.7028 0.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13011.57641750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.16545489
PAW double counting = 9337.04787624 -9391.13827333
entropy T*S EENTRO = 0.02036784
eigenvalues EBANDS = -1436.77780411
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.63969813 eV
energy without entropy = -256.66006597 energy(sigma->0) = -256.64648741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2738384E-02 (-0.1112020E-02)
number of electron 114.0000003 magnetization
augmentation part 10.5852250 magnetization
Broyden mixing:
rms(total) = 0.32375E-01 rms(broyden)= 0.32339E-01
rms(prec ) = 0.47131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
3.1328 2.5898 1.2057 1.2057 1.1482 1.1482 0.7368 0.7368 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13020.00302770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23774059
PAW double counting = 9317.36519677 -9371.40480206
entropy T*S EENTRO = 0.02566619
eigenvalues EBANDS = -1428.47683137
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.63695974 eV
energy without entropy = -256.66262593 energy(sigma->0) = -256.64551514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.3457854E-02 (-0.6204029E-03)
number of electron 114.0000003 magnetization
augmentation part 10.5848727 magnetization
Broyden mixing:
rms(total) = 0.30102E-01 rms(broyden)= 0.29910E-01
rms(prec ) = 0.39261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
4.1205 2.6081 2.1855 1.4251 0.9996 0.9996 0.9573 0.7142 0.7142 0.6336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13021.87606012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23842215
PAW double counting = 9317.58318088 -9371.62653883
entropy T*S EENTRO = 0.02364523
eigenvalues EBANDS = -1426.60216476
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.64041760 eV
energy without entropy = -256.66406283 energy(sigma->0) = -256.64829934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.9721232E-02 (-0.4620284E-03)
number of electron 114.0000003 magnetization
augmentation part 10.5855408 magnetization
Broyden mixing:
rms(total) = 0.15807E-01 rms(broyden)= 0.15675E-01
rms(prec ) = 0.23358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6699
5.3987 2.6983 2.3109 1.4098 1.4098 1.1082 1.1082 0.9536 0.7234 0.7234
0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13026.51098188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.25616396
PAW double counting = 9320.95030913 -9374.97642163
entropy T*S EENTRO = 0.02458197
eigenvalues EBANDS = -1422.01288822
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.65013883 eV
energy without entropy = -256.67472080 energy(sigma->0) = -256.65833282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7939328E-02 (-0.2014440E-03)
number of electron 114.0000003 magnetization
augmentation part 10.5856185 magnetization
Broyden mixing:
rms(total) = 0.13348E-01 rms(broyden)= 0.13347E-01
rms(prec ) = 0.17726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
5.8586 2.6633 2.4309 1.7391 1.2925 0.7211 0.7211 1.0085 1.0085 0.9694
0.9694 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13028.32226511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.24925737
PAW double counting = 9323.73288716 -9377.74960424
entropy T*S EENTRO = 0.02422540
eigenvalues EBANDS = -1420.21167657
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.65807816 eV
energy without entropy = -256.68230355 energy(sigma->0) = -256.66615329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3445781E-02 (-0.4190402E-04)
number of electron 114.0000003 magnetization
augmentation part 10.5852400 magnetization
Broyden mixing:
rms(total) = 0.53552E-02 rms(broyden)= 0.52533E-02
rms(prec ) = 0.68846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
6.1446 2.7232 2.4020 1.6622 1.2840 1.2840 0.7227 0.7227 1.3098 1.0297
1.0297 0.9164 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13028.68307729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.24174059
PAW double counting = 9326.19542850 -9380.21858212
entropy T*S EENTRO = 0.02376610
eigenvalues EBANDS = -1419.83989756
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66152394 eV
energy without entropy = -256.68529004 energy(sigma->0) = -256.66944597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3679330E-02 (-0.9020538E-04)
number of electron 114.0000003 magnetization
augmentation part 10.5848701 magnetization
Broyden mixing:
rms(total) = 0.23856E-01 rms(broyden)= 0.23801E-01
rms(prec ) = 0.31806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
6.4668 2.6456 2.6456 2.3872 1.5138 1.5138 0.7215 0.7215 0.9850 0.9850
1.0343 1.0343 0.8940 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13028.89516498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23494982
PAW double counting = 9325.06782717 -9379.09469871
entropy T*S EENTRO = 0.02374136
eigenvalues EBANDS = -1419.62095577
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66520327 eV
energy without entropy = -256.68894463 energy(sigma->0) = -256.67311706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.9070557E-03 (-0.2710024E-04)
number of electron 114.0000003 magnetization
augmentation part 10.5849710 magnetization
Broyden mixing:
rms(total) = 0.79574E-02 rms(broyden)= 0.79116E-02
rms(prec ) = 0.10003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
7.3644 3.6954 2.3800 2.3800 1.3336 1.3336 0.7227 0.7227 1.0641 1.0641
1.0615 1.0615 0.9132 0.7761 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13028.98268486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.23344695
PAW double counting = 9325.17625518 -9379.20393639
entropy T*S EENTRO = 0.02372320
eigenvalues EBANDS = -1419.53201224
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66611032 eV
energy without entropy = -256.68983352 energy(sigma->0) = -256.67401806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5899639E-03 (-0.1420997E-04)
number of electron 114.0000003 magnetization
augmentation part 10.5851963 magnetization
Broyden mixing:
rms(total) = 0.52137E-02 rms(broyden)= 0.52054E-02
rms(prec ) = 0.68768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6841
7.3251 3.7222 2.3814 2.3814 1.3176 1.3176 1.0476 1.0476 1.0820 1.0820
0.7234 0.7234 0.9363 0.6682 0.6682 0.5222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13028.97518288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22868959
PAW double counting = 9325.44111283 -9379.46932615
entropy T*S EENTRO = 0.02374298
eigenvalues EBANDS = -1419.53483450
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66670029 eV
energy without entropy = -256.69044327 energy(sigma->0) = -256.67461462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3729113E-03 (-0.1733414E-05)
number of electron 114.0000003 magnetization
augmentation part 10.5852345 magnetization
Broyden mixing:
rms(total) = 0.48560E-02 rms(broyden)= 0.48555E-02
rms(prec ) = 0.64986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
7.5332 4.1674 2.5478 2.5478 1.8233 1.4418 1.4418 1.1870 1.1870 0.7220
0.7220 1.0462 1.0462 0.9302 0.9302 0.5264 0.7132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13028.98820727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22869713
PAW double counting = 9325.33010934 -9379.35816219
entropy T*S EENTRO = 0.02374354
eigenvalues EBANDS = -1419.52235160
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66707320 eV
energy without entropy = -256.69081674 energy(sigma->0) = -256.67498771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6111990E-03 (-0.1086458E-04)
number of electron 114.0000003 magnetization
augmentation part 10.5852500 magnetization
Broyden mixing:
rms(total) = 0.54599E-02 rms(broyden)= 0.54134E-02
rms(prec ) = 0.72462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7932
7.7251 4.7896 2.5191 2.5191 2.1262 1.1996 1.1996 0.7218 0.7218 1.2531
1.2531 1.0767 1.0767 1.0229 0.8295 0.8587 0.8587 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13029.01463995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22967838
PAW double counting = 9324.91179601 -9378.93805452
entropy T*S EENTRO = 0.02398910
eigenvalues EBANDS = -1419.49955126
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66768440 eV
energy without entropy = -256.69167350 energy(sigma->0) = -256.67568077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8555130E-04 (-0.3187242E-05)
number of electron 114.0000003 magnetization
augmentation part 10.5852562 magnetization
Broyden mixing:
rms(total) = 0.37609E-02 rms(broyden)= 0.37608E-02
rms(prec ) = 0.48762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7803
7.7727 4.8392 2.5415 2.5415 2.0815 1.5250 1.5250 0.7218 0.7218 1.0858
1.0858 1.3019 1.0456 1.0456 1.1008 0.9786 0.5270 0.7259 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13029.01844823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22913800
PAW double counting = 9325.19309170 -9379.22048333
entropy T*S EENTRO = 0.02392393
eigenvalues EBANDS = -1419.49408986
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66776995 eV
energy without entropy = -256.69169388 energy(sigma->0) = -256.67574459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4876023E-04 (-0.1544361E-05)
number of electron 114.0000003 magnetization
augmentation part 10.5852608 magnetization
Broyden mixing:
rms(total) = 0.99793E-03 rms(broyden)= 0.95077E-03
rms(prec ) = 0.12740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7933
7.9418 5.2346 2.5362 2.5362 1.8674 1.8674 1.5433 1.5433 0.7219 0.7219
1.1810 1.1810 0.9942 0.9942 0.8972 0.8972 0.9757 0.8528 0.8528 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13029.03109329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22850771
PAW double counting = 9325.04981438 -9379.07781661
entropy T*S EENTRO = 0.02381369
eigenvalues EBANDS = -1419.48014244
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66781871 eV
energy without entropy = -256.69163240 energy(sigma->0) = -256.67575661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.5018686E-04 (-0.6514489E-06)
number of electron 114.0000003 magnetization
augmentation part 10.5852368 magnetization
Broyden mixing:
rms(total) = 0.82671E-03 rms(broyden)= 0.82485E-03
rms(prec ) = 0.11193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
8.0669 5.5800 2.5864 2.4620 2.4620 2.2595 1.5160 1.5160 1.2820 1.2820
0.7219 0.7219 0.9896 0.9896 1.0260 1.0260 0.9606 0.5269 0.8578 0.7528
0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13029.05124344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22880366
PAW double counting = 9325.10757386 -9379.13521594
entropy T*S EENTRO = 0.02381456
eigenvalues EBANDS = -1419.46069944
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66786890 eV
energy without entropy = -256.69168345 energy(sigma->0) = -256.67580708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4151886E-04 (-0.3049939E-06)
number of electron 114.0000003 magnetization
augmentation part 10.5851926 magnetization
Broyden mixing:
rms(total) = 0.47340E-03 rms(broyden)= 0.47312E-03
rms(prec ) = 0.64670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
8.1841 5.8938 3.2988 2.5126 2.2504 1.5804 1.5804 1.4217 1.4217 1.4537
0.7219 0.7219 1.0052 1.0052 1.0272 1.0272 1.0140 1.0140 0.9376 0.7742
0.7742 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13029.06657319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22903821
PAW double counting = 9325.10062604 -9379.12800973
entropy T*S EENTRO = 0.02382174
eigenvalues EBANDS = -1419.44591133
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66791042 eV
energy without entropy = -256.69173215 energy(sigma->0) = -256.67585100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9367636E-05 (-0.9384133E-07)
number of electron 114.0000003 magnetization
augmentation part 10.5851926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.54295032
Ewald energy TEWEN = 8558.91917840
-Hartree energ DENC = -13029.06785088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.22903215
PAW double counting = 9325.02548034 -9379.05274236
entropy T*S EENTRO = 0.02383277
eigenvalues EBANDS = -1419.44476965
atomic energy EATOM = 5271.15696913
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.66791978 eV
energy without entropy = -256.69175255 energy(sigma->0) = -256.67586404
--------------------------------------------------------------------------------------------------------
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)
1-110.4914 2 -71.8107 3 -72.1068 4 -72.3687 5 -58.6970
6 -58.1773 7 -58.0582 8 -58.0565 9 -58.1905 10 -57.9443
11 -58.0037 12 -57.9660 13 -58.4751 14 -58.3919 15 -58.2711
16 -58.2377 17 -41.2381 18 -41.3675 19 -41.1739 20 -41.2198
21 -41.2159 22 -41.1683 23 -41.3715 24 -41.2897 25 -41.2043
26 -41.0856 27 -41.2464 28 -40.7113 29 -40.8745 30 -41.0257
31 -40.7728 32 -40.5915 33 -40.8359 34 -41.0234 35 -41.4204
36 -41.1378 37 -41.2426 38 -40.9949 39 -41.1070 40 -40.8630
41 -40.9455 42 -41.1244 43 -41.0711 44 -40.9447 45 -40.8570
46 -41.8284 47 -43.5521 48 -79.1774
E-fermi : -3.8804 XC(G=0): -1.4810 alpha+bet : -0.8165
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3191 2.00000
2 -25.1144 2.00000
3 -24.9553 2.00000
4 -24.9192 2.00000
5 -24.8835 2.00000
6 -22.8499 2.00000
7 -21.3902 2.00000
8 -21.3519 2.00000
9 -21.1124 2.00000
10 -20.5087 2.00000
11 -18.0472 2.00000
12 -17.1881 2.00000
13 -16.7527 2.00000
14 -16.6009 2.00000
15 -16.3174 2.00000
16 -15.6873 2.00000
17 -14.4726 2.00000
18 -14.4537 2.00000
19 -14.0371 2.00000
20 -13.5670 2.00000
21 -12.9374 2.00000
22 -12.0825 2.00000
23 -11.2560 2.00000
24 -11.1357 2.00000
25 -11.0198 2.00000
26 -10.7176 2.00000
27 -10.5309 2.00000
28 -10.2405 2.00000
29 -10.1934 2.00000
30 -10.0898 2.00000
31 -9.9758 2.00000
32 -9.8564 2.00000
33 -9.7879 2.00000
34 -9.7618 2.00000
35 -9.6781 2.00000
36 -9.4752 2.00000
37 -8.8053 2.00000
38 -8.7453 2.00000
39 -8.6097 2.00000
40 -8.4597 2.00000
41 -8.3832 2.00000
42 -8.2337 2.00000
43 -8.0805 2.00000
44 -7.9416 2.00000
45 -7.8720 2.00000
46 -7.8182 2.00000
47 -7.8000 2.00000
48 -7.6926 2.00000
49 -7.3603 2.00000
50 -7.2703 2.00000
51 -7.0095 2.00000
52 -6.7113 2.00000
53 -6.1100 2.00000
54 -6.0226 2.00000
55 -4.4282 2.00075
56 -4.0626 2.02645
57 -4.0376 1.97280
58 -1.1652 -0.00000
59 -0.3107 -0.00000
60 -0.0978 -0.00000
61 0.1601 -0.00000
62 0.2297 -0.00000
63 0.3499 -0.00000
64 0.3862 -0.00000
65 0.6177 -0.00000
66 0.7199 -0.00000
67 0.7745 -0.00000
68 0.8287 -0.00000
69 0.8715 -0.00000
70 0.9565 -0.00000
71 1.0082 -0.00000
72 1.0930 -0.00000
73 1.1672 -0.00000
74 1.2034 -0.00000
75 1.3154 -0.00000
76 1.3550 -0.00000
77 1.3997 -0.00000
78 1.4269 -0.00000
79 1.4845 0.00000
80 1.5458 0.00000
81 1.6306 0.00000
82 1.7578 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
-24.660 -0.011 0.000 0.002 0.008 7.364 0.005 -0.000
-0.011 -24.624 -0.005 -0.005 0.010 0.005 7.348 0.002
0.000 -0.005 -24.637 -0.001 0.037 -0.000 0.002 7.354
0.002 -0.005 -0.001 -24.675 -0.002 -0.001 0.002 0.000
0.008 0.010 0.037 -0.002 -24.653 -0.003 -0.005 -0.017
7.364 0.005 -0.000 -0.001 -0.003 2.506 -0.002 0.001
0.005 7.348 0.002 0.002 -0.005 -0.002 2.514 -0.001
-0.000 0.002 7.354 0.000 -0.017 0.001 -0.001 2.509
-0.001 0.002 0.000 7.372 0.001 -0.001 -0.001 -0.001
-0.003 -0.005 -0.017 0.001 7.361 0.000 0.002 0.007
-0.001 -0.001 0.001 -0.001 -0.003 -0.001 -0.000 -0.000
0.001 0.002 -0.002 0.002 0.008 0.001 -0.000 0.001
-0.004 0.002 0.001 0.000 0.001 0.001 0.003 0.000
0.000 -0.001 0.003 -0.004 0.000 -0.000 -0.001 -0.003
-0.001 0.000 0.003 0.002 -0.004 0.001 -0.000 -0.003
-0.006 0.001 0.001 0.000 0.001 0.001 0.006 0.001
0.000 -0.002 0.006 -0.005 0.001 -0.001 -0.002 -0.006
-0.003 0.000 0.004 0.003 -0.007 0.002 -0.001 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 -0.001 0.000 0.000 0.000 0.016 -0.005 -0.001 0.003 0.004 -0.002 -0.001 0.083 0.020 -0.084 -0.049
-0.001 2.004 -0.000 -0.001 0.000 -0.005 0.016 -0.002 -0.003 0.002 -0.001 -0.000 -0.142 0.004 0.022 0.086
0.000 -0.000 2.004 0.000 0.000 -0.001 -0.002 0.020 0.004 0.001 0.002 0.001 0.003 0.130 0.042 -0.003
0.000 -0.001 0.000 2.002 0.000 0.003 -0.003 0.004 0.011 0.002 -0.003 0.000 0.020 0.103 -0.049 -0.012
0.000 0.000 0.000 0.000 2.003 0.004 0.002 0.001 0.002 0.014 -0.005 -0.004 -0.082 0.045 -0.050 0.048
0.016 -0.005 -0.001 0.003 0.004 0.079 -0.025 -0.010 0.032 0.032 -0.008 -0.001 0.155 0.053 -0.356 -0.045
-0.005 0.016 -0.002 -0.003 0.002 -0.025 0.065 -0.006 -0.013 0.015 -0.011 0.003 -0.350 -0.095 0.070 0.099
-0.001 -0.002 0.020 0.004 0.001 -0.010 -0.006 0.107 0.022 0.004 0.013 0.000 0.075 0.431 0.192 -0.029
0.003 -0.003 0.004 0.011 0.002 0.032 -0.013 0.022 0.078 0.021 -0.005 0.006 0.045 0.213 -0.091 -0.014
0.004 0.002 0.001 0.002 0.014 0.032 0.015 0.004 0.021 0.094 -0.044 0.003 -0.127 0.113 -0.254 0.029
-0.002 -0.001 0.002 -0.003 -0.005 -0.008 -0.011 0.013 -0.005 -0.044 1.730 0.085 -0.032 -0.018 0.101 0.066
-0.001 -0.000 0.001 0.000 -0.004 -0.001 0.003 0.000 0.006 0.003 0.085 0.012 -0.064 0.014 -0.008 0.022
0.083 -0.142 0.003 0.020 -0.082 0.155 -0.350 0.075 0.045 -0.127 -0.032 -0.064 3.798 0.034 -0.063 -1.129
0.020 0.004 0.130 0.103 0.045 0.053 -0.095 0.431 0.213 0.113 -0.018 0.014 0.034 3.730 0.138 -0.040
-0.084 0.022 0.042 -0.049 -0.050 -0.356 0.070 0.192 -0.091 -0.254 0.101 -0.008 -0.063 0.138 3.311 0.014
-0.049 0.086 -0.003 -0.012 0.048 -0.045 0.099 -0.029 -0.014 0.029 0.066 0.022 -1.129 -0.040 0.014 0.364
-0.012 -0.001 -0.078 -0.062 -0.027 -0.016 0.031 -0.129 -0.067 -0.036 -0.005 -0.004 -0.040 -1.145 -0.090 0.020
0.053 -0.012 -0.027 0.030 0.033 0.110 -0.016 -0.063 0.031 0.090 -0.031 0.003 0.013 -0.090 -1.051 -0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------