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 2024.08.18 21:20:49
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.664 0.479 0.595- 2 1.04 3 1.04
2 0.684 0.457 0.656- 1 1.04
3 0.696 0.448 0.549- 1 1.04
4 0.153 0.516 0.368- 25 1.10
5 0.210 0.609 0.367- 25 1.10
6 0.223 0.517 0.293- 25 1.10
7 0.113 0.547 0.657- 26 1.10
8 0.152 0.636 0.598- 26 1.10
9 0.109 0.549 0.539- 26 1.10
10 0.421 0.428 0.295- 27 1.10
11 0.421 0.338 0.373- 27 1.10
12 0.348 0.407 0.360- 27 1.10
13 0.544 0.281 0.575- 28 1.10
14 0.540 0.351 0.476- 28 1.11
15 0.570 0.391 0.578- 28 1.09
16 0.249 0.688 0.504- 29 1.10
17 0.307 0.666 0.591- 29 1.10
18 0.332 0.654 0.477- 29 1.10
19 0.443 0.621 0.559- 30 1.10
20 0.453 0.556 0.658- 30 1.10
21 0.515 0.552 0.575- 30 1.10
22 0.327 0.443 0.641- 24 1.10
23 0.312 0.376 0.547- 24 1.11
24 0.331 0.442 0.568- 22 1.10 23 1.11 32 1.89 31 1.90
25 0.206 0.535 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.141 0.563 0.597- 7 1.10 9 1.10 8 1.10 34 1.43
27 0.403 0.407 0.361- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.532 0.348 0.549- 15 1.09 13 1.10 14 1.11 36 1.40
29 0.290 0.644 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.461 0.558 0.586- 19 1.10 21 1.10 20 1.10 31 1.85
31 0.422 0.458 0.536- 35 1.66 36 1.66 30 1.85 24 1.90
32 0.265 0.523 0.527- 34 1.67 33 1.67 29 1.88 24 1.89
33 0.247 0.489 0.424- 25 1.42 32 1.67
34 0.201 0.511 0.595- 26 1.43 32 1.67
35 0.429 0.467 0.426- 27 1.43 31 1.66
36 0.468 0.375 0.577- 28 1.40 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.664286330 0.478788870 0.595272420
0.683638210 0.457471150 0.655937910
0.695753250 0.447998560 0.549071520
0.153109450 0.516469110 0.367907270
0.210115350 0.608579330 0.366922840
0.222576840 0.516882420 0.293123210
0.112960500 0.546811550 0.657388640
0.151856900 0.635520430 0.597743530
0.108826850 0.548958480 0.538694150
0.421415650 0.428357540 0.294899100
0.420998060 0.338069980 0.372510720
0.348145730 0.407185130 0.359984700
0.543535770 0.281029820 0.574559500
0.540454950 0.351149570 0.475608870
0.569983140 0.391196620 0.577873780
0.249139610 0.688017770 0.504487700
0.307204430 0.665518360 0.590744450
0.331719580 0.654486900 0.477181770
0.443132300 0.621181320 0.558760500
0.452734930 0.556059830 0.658473930
0.515476820 0.552224420 0.574870200
0.327315590 0.443459680 0.641275750
0.312467150 0.376000190 0.547291900
0.331047070 0.442392070 0.567803040
0.206142240 0.535409620 0.360644320
0.141185170 0.563264040 0.596583080
0.403235600 0.406752780 0.360724210
0.531859410 0.348253960 0.548886000
0.290443900 0.643711340 0.524373210
0.461225620 0.557769650 0.585938540
0.422017820 0.457574470 0.535804120
0.265362900 0.523009920 0.526501970
0.246865710 0.489496380 0.423541260
0.200642940 0.510814050 0.595309420
0.428937500 0.467035120 0.426129390
0.468442770 0.375426510 0.577086660
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
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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 = 2 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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
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 36
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.66428633 0.47878887 0.59527242
0.68363821 0.45747115 0.65593791
0.69575325 0.44799856 0.54907152
0.15310945 0.51646911 0.36790727
0.21011535 0.60857933 0.36692284
0.22257684 0.51688242 0.29312321
0.11296050 0.54681155 0.65738864
0.15185690 0.63552043 0.59774353
0.10882685 0.54895848 0.53869415
0.42141565 0.42835754 0.29489910
0.42099806 0.33806998 0.37251072
0.34814573 0.40718513 0.35998470
0.54353577 0.28102982 0.57455950
0.54045495 0.35114957 0.47560887
0.56998314 0.39119662 0.57787378
0.24913961 0.68801777 0.50448770
0.30720443 0.66551836 0.59074445
0.33171958 0.65448690 0.47718177
0.44313230 0.62118132 0.55876050
0.45273493 0.55605983 0.65847393
0.51547682 0.55222442 0.57487020
0.32731559 0.44345968 0.64127575
0.31246715 0.37600019 0.54729190
0.33104707 0.44239207 0.56780304
0.20614224 0.53540962 0.36064432
0.14118517 0.56326404 0.59658308
0.40323560 0.40675278 0.36072421
0.53185941 0.34825396 0.54888600
0.29044390 0.64371134 0.52437321
0.46122562 0.55776965 0.58593854
0.42201782 0.45757447 0.53580412
0.26536290 0.52300992 0.52650197
0.24686571 0.48949638 0.42354126
0.20064294 0.51081405 0.59530942
0.42893750 0.46703512 0.42612939
0.46844277 0.37542651 0.57708666
position of ions in cartesian coordinates (Angst):
13.28572660 7.18183305 8.92908630
13.67276420 6.86206725 9.83906865
13.91506500 6.71997840 8.23607280
3.06218900 7.74703665 5.51860905
4.20230700 9.12868995 5.50384260
4.45153680 7.75323630 4.39684815
2.25921000 8.20217325 9.86082960
3.03713800 9.53280645 8.96615295
2.17653700 8.23437720 8.08041225
8.42831300 6.42536310 4.42348650
8.41996120 5.07104970 5.58766080
6.96291460 6.10777695 5.39977050
10.87071540 4.21544730 8.61839250
10.80909900 5.26724355 7.13413305
11.39966280 5.86794930 8.66810670
4.98279220 10.32026655 7.56731550
6.14408860 9.98277540 8.86116675
6.63439160 9.81730350 7.15772655
8.86264600 9.31771980 8.38140750
9.05469860 8.34089745 9.87710895
10.30953640 8.28336630 8.62305300
6.54631180 6.65189520 9.61913625
6.24934300 5.64000285 8.20937850
6.62094140 6.63588105 8.51704560
4.12284480 8.03114430 5.40966480
2.82370340 8.44896060 8.94874620
8.06471200 6.10129170 5.41086315
10.63718820 5.22380940 8.23329000
5.80887800 9.65567010 7.86559815
9.22451240 8.36654475 8.78907810
8.44035640 6.86361705 8.03706180
5.30725800 7.84514880 7.89752955
4.93731420 7.34244570 6.35311890
4.01285880 7.66221075 8.92964130
8.57875000 7.00552680 6.39194085
9.36885540 5.63139765 8.65629990
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 541222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4066. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2524
Maximum index for augmentation-charges 2266 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6888888E+03 (-0.2069574E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8363.22071183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.16795472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.02454521
eigenvalues EBANDS = -543.78448227
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.88878722 eV
energy without entropy = 688.86424201 energy(sigma->0) = 688.88060548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5851231E+03 (-0.5283196E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8363.22071183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.16795472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02521670
eigenvalues EBANDS = -1128.85784037
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.76566720 eV
energy without entropy = 103.79088390 energy(sigma->0) = 103.77407277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2506821E+03 (-0.2481916E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8363.22071183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.16795472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01034196
eigenvalues EBANDS = -1379.57545024
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.91638401 eV
energy without entropy = -146.92672597 energy(sigma->0) = -146.91983133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2224785E+02 (-0.2214470E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8363.22071183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.16795472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01668205
eigenvalues EBANDS = -1401.82963845
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.16423213 eV
energy without entropy = -169.18091418 energy(sigma->0) = -169.16979282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4799844E+00 (-0.4787975E+00)
number of electron 87.0000021 magnetization 30.9695110
augmentation part 4.2738108 magnetization 30.1110464
Broyden mixing:
rms(total) = 0.41628E+01 rms(broyden)= 0.41605E+01
rms(prec ) = 0.43353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8363.22071183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.16795472
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01683591
eigenvalues EBANDS = -1402.30977675
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.64421657 eV
energy without entropy = -169.66105247 energy(sigma->0) = -169.64982854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9961822E+02 (-0.2467887E+02)
number of electron 87.0000023 magnetization 26.4335094
augmentation part 3.8805006 magnetization 25.1249184
Broyden mixing:
rms(total) = 0.20379E+01 rms(broyden)= 0.20369E+01
rms(prec ) = 0.21235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8564.73192077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.15049292
PAW double counting = 4231.74479174 -4211.28936839
entropy T*S EENTRO = 0.02568120
eigenvalues EBANDS = -1195.89678889
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.02599161 eV
energy without entropy = -70.05167281 energy(sigma->0) = -70.03455201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4957898E+02 (-0.3975498E+01)
number of electron 87.0000022 magnetization 22.4224562
augmentation part 3.6031026 magnetization 21.1773918
Broyden mixing:
rms(total) = 0.12893E+01 rms(broyden)= 0.12890E+01
rms(prec ) = 0.13282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
1.0546 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8671.66392040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.66419962
PAW double counting = 5746.73738586 -5727.03604913
entropy T*S EENTRO = 0.02157314
eigenvalues EBANDS = -1102.29928545
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.60497577 eV
energy without entropy = -119.62654891 energy(sigma->0) = -119.61216682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1479819E+02 (-0.6697612E+00)
number of electron 87.0000022 magnetization 16.8842928
augmentation part 3.5855481 magnetization 15.7097817
Broyden mixing:
rms(total) = 0.82674E+00 rms(broyden)= 0.82667E+00
rms(prec ) = 0.85084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
1.7260 1.1293 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8712.31192441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.17334880
PAW double counting = 6653.60939781 -6633.80164619
entropy T*S EENTRO = 0.01772061
eigenvalues EBANDS = -1068.06118375
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40316652 eV
energy without entropy = -134.42088714 energy(sigma->0) = -134.40907340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2970334E+02 (-0.1318567E+01)
number of electron 87.0000021 magnetization 13.7477843
augmentation part 3.5982403 magnetization 12.6207255
Broyden mixing:
rms(total) = 0.40997E+00 rms(broyden)= 0.40982E+00
rms(prec ) = 0.42029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.1873 1.3436 0.7597 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8749.40077062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.27230123
PAW double counting = 7460.46980920 -7440.48981093
entropy T*S EENTRO = 0.02176106
eigenvalues EBANDS = -1039.95091395
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.10650342 eV
energy without entropy = -164.12826448 energy(sigma->0) = -164.11375710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1217469E+02 (-0.6017971E+00)
number of electron 87.0000021 magnetization 9.9673084
augmentation part 3.5711515 magnetization 8.8862541
Broyden mixing:
rms(total) = 0.31180E+00 rms(broyden)= 0.31169E+00
rms(prec ) = 0.32083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
1.9604 1.9604 0.8681 0.8681 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8763.50174757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.25771489
PAW double counting = 7605.45451311 -7585.42267125
entropy T*S EENTRO = 0.02683811
eigenvalues EBANDS = -1030.06695971
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.28119184 eV
energy without entropy = -176.30802995 energy(sigma->0) = -176.29013787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7763974E+01 (-0.4095578E+00)
number of electron 87.0000021 magnetization 6.3028138
augmentation part 3.5432084 magnetization 5.2559136
Broyden mixing:
rms(total) = 0.20388E+00 rms(broyden)= 0.20374E+00
rms(prec ) = 0.20890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
2.6162 2.6162 1.1685 0.8814 0.7287 0.6104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8765.02389644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.21212292
PAW double counting = 7494.39302540 -7474.27445031
entropy T*S EENTRO = 0.03239753
eigenvalues EBANDS = -1030.35548566
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04516598 eV
energy without entropy = -184.07756350 energy(sigma->0) = -184.05596515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4180106E+01 (-0.2057025E+00)
number of electron 87.0000021 magnetization 4.5673283
augmentation part 3.5420348 magnetization 3.5874347
Broyden mixing:
rms(total) = 0.12714E+00 rms(broyden)= 0.12707E+00
rms(prec ) = 0.13168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
3.3519 2.3036 1.4268 0.8953 0.8953 0.6237 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.13987416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.72608533
PAW double counting = 7417.83931545 -7397.63171369
entropy T*S EENTRO = 0.03061859
eigenvalues EBANDS = -1030.02082418
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.22527207 eV
energy without entropy = -188.25589066 energy(sigma->0) = -188.23547827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1332887E+01 (-0.3527261E-01)
number of electron 87.0000020 magnetization 2.8802049
augmentation part 3.5385151 magnetization 2.0273151
Broyden mixing:
rms(total) = 0.83586E-01 rms(broyden)= 0.83481E-01
rms(prec ) = 0.86943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
4.3782 2.0347 1.8071 0.9598 0.9598 0.8531 0.6195 0.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8768.73465659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.61104093
PAW double counting = 7399.61215845 -7379.42496573
entropy T*S EENTRO = 0.02667922
eigenvalues EBANDS = -1027.61953550
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.55815863 eV
energy without entropy = -189.58483785 energy(sigma->0) = -189.56705170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.9105145E+00 (-0.1543267E-01)
number of electron 87.0000020 magnetization 2.0917974
augmentation part 3.5424195 magnetization 1.2978395
Broyden mixing:
rms(total) = 0.52732E-01 rms(broyden)= 0.52649E-01
rms(prec ) = 0.55338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
5.1859 2.0252 2.0252 1.0518 1.0518 0.8285 0.8285 0.6270 0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8768.19093032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.57774035
PAW double counting = 7354.45197679 -7334.25932369
entropy T*S EENTRO = 0.03005269
eigenvalues EBANDS = -1028.04930954
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.46867313 eV
energy without entropy = -190.49872582 energy(sigma->0) = -190.47869069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4872510E+00 (-0.4301449E-02)
number of electron 87.0000020 magnetization 1.7115221
augmentation part 3.5380218 magnetization 0.8975123
Broyden mixing:
rms(total) = 0.41439E-01 rms(broyden)= 0.41411E-01
rms(prec ) = 0.43974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
5.5283 1.9575 1.9575 1.1638 1.0011 1.0011 0.7112 0.6201 0.6799 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8768.81280815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.12496925
PAW double counting = 7351.64195012 -7331.45813607
entropy T*S EENTRO = 0.02960693
eigenvalues EBANDS = -1027.45262679
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.95592412 eV
energy without entropy = -190.98553105 energy(sigma->0) = -190.96579310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3038332E+00 (-0.1100943E-02)
number of electron 87.0000020 magnetization 1.2105683
augmentation part 3.5388446 magnetization 0.4188639
Broyden mixing:
rms(total) = 0.25748E-01 rms(broyden)= 0.25731E-01
rms(prec ) = 0.27459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
6.0878 2.2916 2.2916 1.4613 1.0137 1.0137 0.7811 0.7811 0.6163 0.6930
0.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8768.30814655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.78454315
PAW double counting = 7342.03619917 -7321.85070602
entropy T*S EENTRO = 0.03034188
eigenvalues EBANDS = -1027.92310956
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.25975733 eV
energy without entropy = -191.29009921 energy(sigma->0) = -191.26987129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4141017E+00 (-0.1576697E-02)
number of electron 87.0000020 magnetization 1.0642611
augmentation part 3.5382817 magnetization 0.2766438
Broyden mixing:
rms(total) = 0.15809E-01 rms(broyden)= 0.15786E-01
rms(prec ) = 0.17376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
6.3990 2.7207 2.2005 1.7542 1.0307 1.0307 0.7288 0.7288 0.8641 0.7481
0.6322 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8767.91734636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.36585964
PAW double counting = 7343.57997091 -7323.39706749
entropy T*S EENTRO = 0.02979680
eigenvalues EBANDS = -1028.30619312
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67385904 eV
energy without entropy = -191.70365584 energy(sigma->0) = -191.68379130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1564372E+00 (-0.3009811E-03)
number of electron 87.0000020 magnetization 0.9895084
augmentation part 3.5375730 magnetization 0.1913915
Broyden mixing:
rms(total) = 0.94500E-02 rms(broyden)= 0.94244E-02
rms(prec ) = 0.10219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
6.5705 3.0200 2.0223 1.8815 1.1053 1.1053 0.7002 0.7002 0.8508 0.8508
0.7795 0.6199 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8767.61480826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.20385394
PAW double counting = 7347.89711535 -7327.71235936
entropy T*S EENTRO = 0.03001964
eigenvalues EBANDS = -1028.60523817
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.83029627 eV
energy without entropy = -191.86031591 energy(sigma->0) = -191.84030282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.9302443E-01 (-0.1195774E-03)
number of electron 87.0000020 magnetization 0.9254455
augmentation part 3.5380641 magnetization 0.1288755
Broyden mixing:
rms(total) = 0.52458E-02 rms(broyden)= 0.52419E-02
rms(prec ) = 0.59491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
6.7903 3.5228 1.8942 1.8080 1.8080 1.0123 1.0123 0.7039 0.7039 0.8286
0.8286 0.7133 0.6212 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8767.19553679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.09432551
PAW double counting = 7350.54750157 -7330.35987504
entropy T*S EENTRO = 0.03022492
eigenvalues EBANDS = -1029.01108146
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.92332070 eV
energy without entropy = -191.95354562 energy(sigma->0) = -191.93339567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8508460E-01 (-0.1094256E-03)
number of electron 87.0000020 magnetization 0.9025968
augmentation part 3.5380717 magnetization 0.1072815
Broyden mixing:
rms(total) = 0.27630E-02 rms(broyden)= 0.27598E-02
rms(prec ) = 0.33216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
6.9492 3.8740 2.0544 2.0544 1.7495 1.0896 1.0896 0.7120 0.7120 0.8771
0.8771 0.7274 0.7274 0.6177 0.6363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.94876040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00624916
PAW double counting = 7355.34786812 -7335.15961301
entropy T*S EENTRO = 0.03025620
eigenvalues EBANDS = -1029.25552595
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.00840530 eV
energy without entropy = -192.03866150 energy(sigma->0) = -192.01849070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1570410E-01 (-0.2375410E-04)
number of electron 87.0000020 magnetization 0.8944321
augmentation part 3.5377883 magnetization 0.0979743
Broyden mixing:
rms(total) = 0.12668E-02 rms(broyden)= 0.12655E-02
rms(prec ) = 0.18060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
7.0076 4.0047 2.2252 2.2252 1.6775 1.1033 1.1033 0.7107 0.7107 0.8895
0.8895 0.8322 0.8322 0.6924 0.6178 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.85390448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98947282
PAW double counting = 7356.69382115 -7336.50580260
entropy T*S EENTRO = 0.03019982
eigenvalues EBANDS = -1029.34901670
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02410941 eV
energy without entropy = -192.05430923 energy(sigma->0) = -192.03417601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2975496E-02 (-0.9063955E-05)
number of electron 87.0000020 magnetization 0.8925041
augmentation part 3.5377876 magnetization 0.0962344
Broyden mixing:
rms(total) = 0.85059E-03 rms(broyden)= 0.84986E-03
rms(prec ) = 0.12737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
7.0343 4.1230 2.3103 2.3103 1.6100 1.3801 1.0962 1.0962 0.9808 0.7112
0.7112 0.7834 0.7834 0.7645 0.7001 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.75243401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98305915
PAW double counting = 7356.30177812 -7336.11376537
entropy T*S EENTRO = 0.03020273
eigenvalues EBANDS = -1029.44704612
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02708490 eV
energy without entropy = -192.05728763 energy(sigma->0) = -192.03715248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8569783E-03 (-0.2977676E-05)
number of electron 87.0000020 magnetization 0.8919855
augmentation part 3.5378259 magnetization 0.0959181
Broyden mixing:
rms(total) = 0.52921E-03 rms(broyden)= 0.52889E-03
rms(prec ) = 0.88973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
7.0504 4.1928 2.3654 2.3654 1.7433 1.7433 1.0919 1.0919 1.0714 0.7114
0.7114 0.9342 0.8014 0.8014 0.7298 0.6687 0.6214 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.70476449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98161377
PAW double counting = 7355.96408849 -7335.77632092
entropy T*S EENTRO = 0.03020712
eigenvalues EBANDS = -1029.49388642
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02794188 eV
energy without entropy = -192.05814900 energy(sigma->0) = -192.03801092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4800836E-03 (-0.2946569E-05)
number of electron 87.0000020 magnetization 0.8921047
augmentation part 3.5378320 magnetization 0.0958623
Broyden mixing:
rms(total) = 0.32443E-03 rms(broyden)= 0.32427E-03
rms(prec ) = 0.56010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
7.0536 4.3169 2.6301 2.3357 1.9673 1.9673 1.0949 1.0949 1.1756 0.7110
0.7110 0.8978 0.8456 0.8456 0.7474 0.7474 0.6582 0.6184 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.65335905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.98034196
PAW double counting = 7355.35097643 -7335.16351674
entropy T*S EENTRO = 0.03019925
eigenvalues EBANDS = -1029.54418440
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02842196 eV
energy without entropy = -192.05862121 energy(sigma->0) = -192.03848838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.1973027E-03 (-0.8384129E-06)
number of electron 87.0000020 magnetization 0.8923827
augmentation part 3.5378240 magnetization 0.0962022
Broyden mixing:
rms(total) = 0.25235E-03 rms(broyden)= 0.25229E-03
rms(prec ) = 0.40507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
7.0575 4.4211 3.1023 2.1622 2.1622 1.7486 1.1282 1.1282 1.2173 1.2173
0.7110 0.7110 0.9740 0.8068 0.8068 0.7421 0.7421 0.6435 0.6195 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.62271497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97941991
PAW double counting = 7355.16486260 -7334.97748924
entropy T*S EENTRO = 0.03019828
eigenvalues EBANDS = -1029.57401644
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02861927 eV
energy without entropy = -192.05881755 energy(sigma->0) = -192.03868536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.3770048E-03 (-0.9729703E-06)
number of electron 87.0000020 magnetization 0.8928450
augmentation part 3.5378138 magnetization 0.0967007
Broyden mixing:
rms(total) = 0.18404E-03 rms(broyden)= 0.18394E-03
rms(prec ) = 0.26477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
7.0609 4.5991 3.4944 2.3471 2.3471 1.7302 1.7302 1.0898 1.0898 1.1376
0.9617 0.9617 0.7111 0.7111 0.7937 0.7937 0.7204 0.7204 0.6171 0.6280
0.6280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.59838506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97839330
PAW double counting = 7355.26657377 -7335.07917225
entropy T*S EENTRO = 0.03019338
eigenvalues EBANDS = -1029.59771999
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02899627 eV
energy without entropy = -192.05918965 energy(sigma->0) = -192.03906073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.2168960E-03 (-0.2681156E-06)
number of electron 87.0000020 magnetization 0.8930597
augmentation part 3.5378133 magnetization 0.0968335
Broyden mixing:
rms(total) = 0.13458E-03 rms(broyden)= 0.13438E-03
rms(prec ) = 0.17490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
7.0570 5.0653 3.8952 2.4194 2.4194 1.8174 1.8174 1.1540 1.1540 1.1579
1.1579 0.9964 0.7107 0.7107 0.8194 0.8194 0.7695 0.7094 0.7094 0.6360
0.6167 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.58533417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97771004
PAW double counting = 7355.33488339 -7335.14745961
entropy T*S EENTRO = 0.03019422
eigenvalues EBANDS = -1029.61032763
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02921317 eV
energy without entropy = -192.05940738 energy(sigma->0) = -192.03927791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.6735374E-04 (-0.5721717E-07)
number of electron 87.0000020 magnetization 0.8931789
augmentation part 3.5378279 magnetization 0.0969441
Broyden mixing:
rms(total) = 0.72313E-04 rms(broyden)= 0.72174E-04
rms(prec ) = 0.10561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
7.0411 6.0195 4.0976 2.6012 2.2802 1.9262 1.9262 1.3124 1.3124 1.1203
1.1203 0.7108 0.7108 0.9609 0.9609 0.8143 0.8143 0.7421 0.7421 0.6727
0.6255 0.6215 0.6148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.58091117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97725850
PAW double counting = 7355.32375036 -7335.13631611
entropy T*S EENTRO = 0.03020005
eigenvalues EBANDS = -1029.61438274
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02928052 eV
energy without entropy = -192.05948057 energy(sigma->0) = -192.03934720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.1810425E-04 ( 0.2199960E-07)
number of electron 87.0000020 magnetization 0.8931629
augmentation part 3.5378341 magnetization 0.0969590
Broyden mixing:
rms(total) = 0.68067E-04 rms(broyden)= 0.68036E-04
rms(prec ) = 0.88513E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
7.0163 6.6733 4.1723 2.7770 2.1393 2.1393 1.8151 1.2708 1.2708 1.1248
1.1248 1.0527 1.0527 0.7107 0.7107 0.8545 0.8073 0.8073 0.7508 0.7237
0.6728 0.6209 0.6209 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.58288088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97716722
PAW double counting = 7355.36177327 -7335.17434790
entropy T*S EENTRO = 0.03020242
eigenvalues EBANDS = -1029.61233334
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02929862 eV
energy without entropy = -192.05950104 energy(sigma->0) = -192.03936610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2241783E-05 ( 0.6362930E-07)
number of electron 87.0000020 magnetization 0.8931629
augmentation part 3.5378341 magnetization 0.0969590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5798.54287878
-Hartree energ DENC = -8766.58600946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.97723185
PAW double counting = 7355.38809416 -7335.20067374
entropy T*S EENTRO = 0.03020075
eigenvalues EBANDS = -1029.60926501
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.02930087 eV
energy without entropy = -192.05950162 energy(sigma->0) = -192.03936778
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -73.3009 2 -43.2686 3 -43.2299 4 -41.5075 5 -41.5959
6 -41.5118 7 -41.4597 8 -41.4919 9 -41.4563 10 -41.3775
11 -41.4088 12 -41.2216 13 -41.4647 14 -41.4278 15 -41.4722
16 -41.5138 17 -41.4535 18 -41.4181 19 -41.2272 20 -41.2775
21 -41.1445 22 -41.4889 23 -41.4855 24 -57.5543 25 -59.2573
26 -59.1951 27 -59.0572 28 -59.2043 29 -57.6513 30 -57.4011
31 -93.1446 32 -93.1592 33 -79.8096 34 -79.6810 35 -79.8024
36 -80.0295
E-fermi : -5.5855 XC(G=0): -0.9423 alpha+bet : -0.4834
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9393 1.00000
2 -24.6904 1.00000
3 -24.3758 1.00000
4 -24.2538 1.00000
5 -20.8319 1.00000
6 -17.2896 1.00000
7 -16.8492 1.00000
8 -16.4896 1.00000
9 -16.2755 1.00000
10 -16.2156 1.00000
11 -16.0737 1.00000
12 -15.9752 1.00000
13 -12.5378 1.00000
14 -12.2273 1.00000
15 -11.4453 1.00000
16 -11.3098 1.00000
17 -11.1842 1.00000
18 -10.6440 1.00000
19 -10.5645 1.00000
20 -10.5216 1.00000
21 -10.4796 1.00000
22 -10.2584 1.00000
23 -10.1789 1.00000
24 -10.1140 1.00000
25 -9.9614 1.00000
26 -9.7564 1.00000
27 -9.3209 1.00000
28 -9.1791 1.00000
29 -8.9964 1.00000
30 -8.9136 1.00000
31 -8.7646 1.00000
32 -8.4546 1.00000
33 -7.6277 1.00000
34 -7.4789 1.00000
35 -7.3242 1.00000
36 -7.2066 1.00000
37 -7.0596 1.00000
38 -6.8707 1.00000
39 -6.6368 1.00000
40 -6.3062 1.00000
41 -6.0916 1.00101
42 -6.0229 1.00418
43 -5.8147 1.03440
44 -5.6999 0.90698
45 -0.5900 -0.00000
46 -0.3495 -0.00000
47 -0.0388 0.00000
48 0.1315 0.00000
49 0.3210 0.00000
50 0.3889 0.00000
51 0.4919 0.00000
52 0.5524 0.00000
53 0.6094 0.00000
54 0.6367 0.00000
55 0.6704 0.00000
56 0.7964 0.00000
57 0.8249 0.00000
58 0.9022 0.00000
59 0.9898 0.00000
60 0.9972 0.00000
61 1.0803 0.00000
62 1.0938 0.00000
63 1.1420 0.00000
64 1.2075 0.00000
65 1.2275 0.00000
66 1.2596 0.00000
67 1.3424 0.00000
68 1.4185 0.00000
69 1.4510 0.00000
70 1.4852 0.00000
71 1.5526 0.00000
72 1.5658 0.00000
73 1.5999 0.00000
74 1.6360 0.00000
75 1.6483 0.00000
76 1.7344 0.00000
77 1.7675 0.00000
78 1.8093 0.00000
79 1.8670 0.00000
80 1.8848 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9592 1.00000
2 -24.6959 1.00000
3 -24.3850 1.00000
4 -24.2586 1.00000
5 -19.6672 1.00000
6 -17.2941 1.00000
7 -16.8502 1.00000
8 -16.4913 1.00000
9 -16.2679 1.00000
10 -16.2172 1.00000
11 -16.0794 1.00000
12 -15.9799 1.00000
13 -12.5394 1.00000
14 -12.2290 1.00000
15 -11.4457 1.00000
16 -11.3112 1.00000
17 -10.8534 1.00000
18 -10.6430 1.00000
19 -10.5660 1.00000
20 -10.5243 1.00000
21 -10.4714 1.00000
22 -10.2580 1.00000
23 -10.1802 1.00000
24 -10.1103 1.00000
25 -9.9636 1.00000
26 -9.7592 1.00000
27 -9.3201 1.00000
28 -9.1798 1.00000
29 -8.9961 1.00000
30 -8.9173 1.00000
31 -8.7678 1.00000
32 -8.4615 1.00000
33 -7.4946 1.00000
34 -7.4728 1.00000
35 -7.2161 1.00000
36 -6.9047 1.00000
37 -6.8761 1.00000
38 -6.6415 1.00000
39 -6.3305 1.00000
40 -6.1162 1.00057
41 -6.0326 1.00347
42 -5.8781 1.02926
43 -5.7770 1.02014
44 -4.1460 -0.00000
45 -0.5103 -0.00000
46 -0.3145 -0.00000
47 -0.0285 0.00000
48 0.1389 0.00000
49 0.3284 0.00000
50 0.4131 0.00000
51 0.5387 0.00000
52 0.5657 0.00000
53 0.6301 0.00000
54 0.6693 0.00000
55 0.7045 0.00000
56 0.8275 0.00000
57 0.8442 0.00000
58 0.9286 0.00000
59 1.0056 0.00000
60 1.0435 0.00000
61 1.1014 0.00000
62 1.1226 0.00000
63 1.1826 0.00000
64 1.2244 0.00000
65 1.2506 0.00000
66 1.2912 0.00000
67 1.3923 0.00000
68 1.4523 0.00000
69 1.4855 0.00000
70 1.5289 0.00000
71 1.5931 0.00000
72 1.5949 0.00000
73 1.6393 0.00000
74 1.6758 0.00000
75 1.7077 0.00000
76 1.7578 0.00000
77 1.8074 0.00000
78 1.8248 0.00000
79 1.8886 0.00000
80 1.9260 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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
14.048 16.871 0.003 -0.001 -0.004 0.013 -0.004 -0.016
16.871 20.264 0.004 -0.001 -0.005 0.016 -0.005 -0.020
0.003 0.004 -7.401 -0.007 -0.089 -10.275 -0.011 -0.142
-0.001 -0.001 -0.007 -7.325 0.003 -0.011 -10.152 0.005
-0.004 -0.005 -0.089 0.003 -7.356 -0.142 0.005 -10.203
0.013 0.016 -10.275 -0.011 -0.142 -13.617 -0.017 -0.224
-0.004 -0.005 -0.011 -10.152 0.005 -0.017 -13.421 0.007
-0.016 -0.020 -0.142 0.005 -10.203 -0.224 0.007 -13.504
pseudopotential strength for first ion, spin component: 2
13.698 16.445 0.004 -0.001 -0.006 0.014 -0.004 -0.018
16.445 19.743 0.006 -0.002 -0.007 0.017 -0.005 -0.023
0.004 0.006 -7.083 0.001 0.100 -9.770 0.001 0.162
-0.001 -0.002 0.001 -7.248 0.008 0.001 -10.034 0.012
-0.006 -0.007 0.100 0.008 -7.138 0.162 0.012 -9.858
0.014 0.017 -9.770 0.001 0.162 -12.819 0.003 0.259
-0.004 -0.005 0.001 -10.034 0.012 0.003 -13.237 0.019
-0.018 -0.023 0.162 0.012 -9.858 0.259 0.019 -12.959
total augmentation occupancy for first ion, spin component: 1
5.956 -2.471 -0.778 0.224 0.986 0.206 -0.058 -0.258
-2.471 1.226 0.700 -0.199 -0.880 -0.132 0.037 0.163
-0.778 0.700 1.482 -0.014 -0.573 -0.132 -0.006 0.138
0.224 -0.199 -0.014 2.333 -0.030 -0.006 -0.439 0.023
0.986 -0.880 -0.573 -0.030 1.785 0.138 0.022 -0.210
0.206 -0.132 -0.132 -0.006 0.138 0.019 0.002 -0.023
-0.058 0.037 -0.006 -0.439 0.022 0.002 0.083 -0.006
-0.258 0.163 0.138 0.023 -0.210 -0.023 -0.006 0.032
total augmentation occupancy for first ion, spin component: 2
-0.274 0.184 0.001 0.003 0.020 -0.010 0.002 0.010
0.184 -0.091 -0.007 -0.002 -0.018 0.007 -0.002 -0.007
0.001 -0.007 0.596 0.017 0.458 -0.005 -0.000 -0.010
0.003 -0.002 0.017 0.006 0.012 -0.000 0.011 -0.001
0.020 -0.018 0.458 0.012 0.355 -0.010 -0.001 0.000
-0.010 0.007 -0.005 -0.000 -0.010 -0.001 -0.000 0.001
0.002 -0.002 -0.000 0.011 -0.001 -0.000 -0.004 0.000
0.010 -0.007 -0.010 -0.001 0.000 0.001 0.000 -0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald 3056.59692 962.85965 1779.08345 -1077.79600 240.97020 328.22876
Hartree 3880.82305 2169.04075 2716.74315 -859.58417 198.54939 281.40293
E(xc) -341.02331 -341.89331 -340.80174 -0.76348 0.01752 0.03717
Local -7830.31718 -4051.71222 -5369.78436 1915.82930 -437.92782 -608.28174
n-local -127.63389 -131.19872 -131.98006 -1.12158 1.79219 1.99682
augment 16.91202 18.51932 17.44833 1.13415 -0.27974 -0.44775
Kinetic 1331.52033 1364.02327 1317.11183 23.56208 -2.68230 -2.97239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7735867 -4.0127749 -5.8309283 1.2603093 0.4394425 -0.0362013
in kB -2.4116638 -1.4287060 -2.0760403 0.4487198 0.1564589 -0.0128891
external PRESSURE = -1.9721367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.100E+03 -.575E+02 -.191E+02 0.754E+02 0.775E+02 0.135E+02 0.249E+02 -.201E+02 0.554E+01 0.438E-03 -.214E-03 0.774E-04
-.426E+02 0.158E+02 -.657E+02 0.450E+02 -.178E+02 0.717E+02 -.238E+01 0.196E+01 -.606E+01 0.822E-04 -.674E-04 0.619E-04
-.599E+02 0.247E+02 0.437E+02 0.637E+02 -.275E+02 -.482E+02 -.392E+01 0.285E+01 0.461E+01 0.877E-04 -.781E-04 -.259E-04
0.854E+02 0.118E+02 0.253E+02 -.908E+02 -.133E+02 -.248E+02 0.533E+01 0.144E+01 -.513E+00 -.857E-04 0.424E-05 -.323E-04
0.213E+02 -.754E+02 0.319E+02 -.209E+02 0.809E+02 -.315E+02 -.382E+00 -.549E+01 -.397E+00 -.527E-04 0.548E-04 -.597E-04
0.521E+01 0.821E+01 0.867E+02 -.352E+01 -.964E+01 -.919E+02 -.168E+01 0.142E+01 0.518E+01 -.383E-04 0.184E-04 -.422E-04
0.617E+02 0.546E+01 -.638E+02 -.646E+02 -.674E+01 0.684E+02 0.289E+01 0.126E+01 -.466E+01 -.731E-04 0.255E-04 0.337E-05
0.266E+02 -.768E+02 -.174E+02 -.255E+02 0.822E+02 0.175E+02 -.102E+01 -.541E+01 -.125E+00 -.742E-04 0.339E-04 0.109E-04
0.764E+02 0.241E+01 0.354E+02 -.796E+02 -.351E+01 -.397E+02 0.328E+01 0.108E+01 0.432E+01 -.891E-04 0.181E-04 -.184E-04
-.260E+02 -.503E+01 0.879E+02 0.278E+02 0.669E+01 -.929E+02 -.184E+01 -.165E+01 0.505E+01 0.391E-04 -.131E-04 -.688E-04
-.203E+02 0.813E+02 0.268E+02 0.221E+02 -.865E+02 -.260E+02 -.176E+01 0.517E+01 -.834E+00 0.356E-04 -.576E-04 -.620E-04
0.513E+02 0.273E+02 0.425E+02 -.570E+02 -.272E+02 -.426E+02 0.568E+01 -.683E-01 0.710E-01 -.301E-04 -.278E-04 -.571E-04
-.370E+02 0.786E+02 -.235E+02 0.379E+02 -.837E+02 0.253E+02 -.124E+01 0.503E+01 -.197E+01 0.971E-04 -.605E-04 0.244E-04
-.457E+02 0.236E+02 0.641E+02 0.464E+02 -.235E+02 -.692E+02 -.943E+00 -.241E+00 0.532E+01 0.949E-04 -.432E-04 -.843E-04
-.667E+02 -.115E+02 -.268E+02 0.713E+02 0.155E+02 0.294E+02 -.403E+01 -.340E+01 -.228E+01 0.105E-03 -.346E-04 0.245E-04
0.417E+02 -.734E+02 0.144E+02 -.457E+02 0.767E+02 -.158E+02 0.396E+01 -.327E+01 0.143E+01 -.559E-04 0.326E-04 -.230E-04
-.161E+02 -.536E+02 -.609E+02 0.178E+02 0.552E+02 0.657E+02 -.165E+01 -.164E+01 -.485E+01 -.220E-04 0.280E-04 0.401E-04
-.416E+02 -.509E+02 0.392E+02 0.457E+02 0.517E+02 -.427E+02 -.406E+01 -.819E+00 0.349E+01 -.138E-04 0.334E-04 -.399E-04
-.690E+01 -.780E+02 0.709E+01 0.514E+01 0.828E+02 -.909E+01 0.177E+01 -.474E+01 0.204E+01 -.643E-05 0.345E-04 0.674E-05
-.855E+01 -.230E+02 -.802E+02 0.778E+01 0.230E+02 0.855E+02 0.773E+00 0.995E-01 -.529E+01 0.192E-05 0.144E-04 0.754E-04
-.739E+02 -.287E+02 -.481E+01 0.793E+02 0.285E+02 0.404E+01 -.537E+01 0.384E+00 0.788E+00 0.538E-04 0.266E-05 0.112E-04
0.895E+01 0.164E+02 -.860E+02 -.930E+01 -.164E+02 0.913E+02 0.406E+00 -.234E-01 -.527E+01 -.105E-04 -.147E-04 0.633E-04
0.296E+02 0.824E+02 -.326E+01 -.312E+02 -.871E+02 0.185E+01 0.178E+01 0.474E+01 0.142E+01 -.329E-04 -.515E-04 0.180E-05
0.279E+02 0.818E+02 -.996E+02 -.264E+02 -.793E+02 0.974E+02 -.152E+01 -.247E+01 0.223E+01 -.515E-04 -.668E-04 0.826E-04
0.153E+03 -.655E+02 0.197E+03 -.157E+03 0.682E+02 -.201E+03 0.356E+01 -.272E+01 0.439E+01 -.186E-03 0.559E-04 -.153E-03
0.223E+03 -.850E+02 -.708E+02 -.229E+03 0.881E+02 0.711E+02 0.527E+01 -.319E+01 -.342E+00 -.459E-03 0.220E-03 0.273E-04
0.207E+01 0.124E+03 0.213E+03 -.494E+01 -.128E+03 -.218E+03 0.292E+01 0.379E+01 0.465E+01 0.952E-04 -.690E-04 -.209E-03
-.196E+03 0.137E+03 0.150E+02 0.203E+03 -.140E+03 -.171E+02 -.591E+01 0.193E+01 0.186E+01 0.389E-03 -.194E-03 -.475E-04
-.581E+01 -.177E+03 -.165E+02 0.522E+01 0.174E+03 0.165E+02 0.597E+00 0.304E+01 -.132E-01 -.939E-04 0.151E-03 -.678E-05
-.886E+02 -.136E+03 -.824E+02 0.875E+02 0.135E+03 0.809E+02 0.113E+01 0.173E+01 0.151E+01 0.205E-04 0.683E-04 0.997E-04
-.358E+01 -.209E+02 -.669E+02 0.392E+01 0.243E+02 0.676E+02 -.731E+00 -.305E+01 -.759E+00 0.106E-04 -.149E-04 -.239E-04
-.239E+01 -.294E+02 -.481E+02 0.346E+01 0.320E+02 0.482E+02 -.103E+01 -.257E+01 -.834E-01 -.106E-03 0.530E-04 -.105E-03
0.685E+02 0.138E+03 0.144E+03 -.529E+02 -.168E+03 -.147E+03 -.156E+02 0.291E+02 0.348E+01 -.420E-03 -.701E-04 -.472E-03
0.124E+03 0.112E+03 -.204E+03 -.116E+03 -.137E+03 0.224E+03 -.790E+01 0.259E+02 -.196E+02 -.549E-03 0.117E-03 0.108E-03
-.154E+03 -.116E+03 0.171E+03 0.171E+03 0.145E+03 -.176E+03 -.165E+02 -.283E+02 0.580E+01 0.957E-04 -.565E-04 -.427E-03
-.140E+02 0.180E+03 -.189E+03 -.497E+01 -.192E+03 0.214E+03 0.182E+02 0.107E+02 -.252E+02 0.196E-03 -.217E-03 0.108E-03
-----------------------------------------------------------------------------------------------
-.300E+01 -.126E+02 0.152E+02 0.533E-13 -.284E-13 0.568E-13 0.299E+01 0.126E+02 -.151E+02 -.607E-03 -.385E-03 -.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.28573 7.18183 8.92909 0.042777 -0.048602 -0.119968
13.67276 6.86207 9.83907 0.002721 -0.027510 -0.014903
13.91507 6.71998 8.23607 -0.102012 0.061256 0.133117
3.06219 7.74704 5.51861 0.006034 -0.011345 0.023542
4.20231 9.12869 5.50384 0.014702 -0.005241 0.018031
4.45154 7.75324 4.39685 0.005887 -0.008744 -0.009709
2.25921 8.20217 9.86083 0.037604 -0.022995 0.005798
3.03714 9.53281 8.96615 0.038111 -0.013854 -0.004955
2.17654 8.23438 8.08041 0.030313 -0.023054 -0.015647
8.42831 6.42536 4.42349 0.012080 0.017519 0.042182
8.41996 5.07105 5.58766 -0.013665 -0.007868 -0.010559
6.96291 6.10778 5.39977 -0.015749 0.015757 0.044684
10.87072 4.21545 8.61839 -0.287315 -0.059482 -0.177588
10.80910 5.26724 7.13413 -0.330375 -0.125518 0.220752
11.39966 5.86795 8.66811 0.596970 0.613468 0.288754
4.98279 10.32027 7.56732 -0.001213 -0.031640 -0.001217
6.14409 9.98278 8.86117 0.015953 0.000400 0.010223
6.63439 9.81730 7.15773 0.027845 0.017588 -0.011915
8.86265 9.31772 8.38141 0.016977 0.071233 0.031485
9.05470 8.34090 9.87711 0.005964 0.096090 -0.025056
10.30954 8.28337 8.62305 0.032320 0.150849 0.008557
6.54631 6.65190 9.61914 0.058512 -0.033731 0.003882
6.24934 5.64000 8.20938 0.120920 0.010441 0.003221
6.62094 6.63588 8.51705 -0.036732 0.024053 0.014588
4.12284 8.03114 5.40966 0.029763 -0.014043 0.026622
2.82370 8.44896 8.94875 0.062061 -0.029122 -0.002540
8.06471 6.10129 5.41086 0.053071 -0.016735 0.041771
10.63719 5.22381 8.23329 0.502500 -0.325725 -0.298593
5.80888 9.65567 7.86560 0.008988 -0.032598 -0.001732
9.22451 8.36654 8.78908 0.004556 0.101587 -0.012813
8.44036 6.86362 8.03706 -0.391639 0.366953 -0.064176
5.30726 7.84515 7.89753 0.040890 -0.023305 0.019855
4.93731 7.34245 6.35312 0.051322 -0.000322 0.006367
4.01286 7.66221 8.92964 0.054873 -0.007393 -0.012122
8.57875 7.00553 6.39194 0.111078 -0.091638 -0.048041
9.36886 5.63140 8.65630 -0.806091 -0.586728 -0.111896
-----------------------------------------------------------------------------------
total drift: -0.003421 0.004128 0.023384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -192.0293008660 eV
energy without entropy= -192.0595016183 energy(sigma->0) = -192.03936778
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %