vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:17:30
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 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= 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 Zr_sv 04Jan2005
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
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
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 Ba_sv 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= 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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (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 0.213 0.533 0.787- 15 2.56 16 2.57 18 3.21 20 3.40 17 3.46
2 0.287 0.467 0.287- 16 2.56 15 2.57 19 3.21 17 3.40 20 3.46
3 0.787 0.033 0.213- 14 2.56 13 2.57 17 3.21 19 3.40 18 3.46
4 0.713 0.967 0.713- 13 2.56 14 2.57 20 3.21 18 3.40 19 3.46
5 0.787 0.467 0.213- 15 2.56 16 2.57 17 3.21 19 3.40 18 3.46
6 0.713 0.533 0.713- 16 2.56 15 2.57 20 3.21 18 3.40 19 3.46
7 0.213 0.967 0.787- 14 2.56 13 2.57 18 3.21 20 3.40 17 3.46
8 0.287 0.033 0.287- 13 2.56 14 2.57 19 3.21 17 3.40 20 3.46
9 0.994 0.250 0.562- 14 2.55 15 2.55 17 3.19 19 3.24
10 0.506 0.750 0.062- 13 2.55 16 2.55 20 3.19 18 3.24
11 0.006 0.750 0.438- 14 2.55 15 2.55 18 3.19 20 3.24
12 0.494 0.250 0.938- 13 2.55 16 2.55 19 3.19 17 3.24
13 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.10 18 4.10
14 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 19 4.10 20 4.10
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 19 4.10 20 4.10
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.10 18 4.10
17 0.047 0.250 0.010- 9 3.19 5 3.21 3 3.21 12 3.24 2 3.40 8 3.40 7 3.46 1 3.46
13 4.10 16 4.10
18 0.953 0.750 0.990- 11 3.19 7 3.21 1 3.21 10 3.24 6 3.40 4 3.40 3 3.46 5 3.46
13 4.10 16 4.10
19 0.547 0.250 0.490- 12 3.19 8 3.21 2 3.21 9 3.24 5 3.40 3 3.40 6 3.46 4 3.46
14 4.10 15 4.10
20 0.453 0.750 0.510- 10 3.19 6 3.21 4 3.21 11 3.24 1 3.40 7 3.40 2 3.46 8 3.46
14 4.10 15 4.10
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.213233930 0.532646690 0.786755550
0.286766070 0.467353310 0.286755550
0.786766070 0.032646690 0.213244450
0.713233930 0.967353310 0.713244450
0.786766070 0.467353310 0.213244450
0.713233930 0.532646690 0.713244450
0.213233930 0.967353310 0.786755550
0.286766070 0.032646690 0.286755550
0.993974660 0.250000000 0.561527730
0.506025340 0.750000000 0.061527730
0.006025340 0.750000000 0.438472270
0.493974660 0.250000000 0.938472270
0.500000000 0.000000000 0.000000000
0.000000000 0.000000000 0.500000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.047194480 0.250000000 0.009578400
0.952805520 0.750000000 0.990421600
0.547194480 0.250000000 0.490421600
0.452805520 0.750000000 0.509578400
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 4.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 8.000000
0.500000 0.333333 0.250000 4.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 4.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 4.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 4.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 8.000000
0.069767 0.033196 0.035420 4.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 4.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.500000 0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 0.250000 0.02083333 7 t-inv F
0.250000 0.000000 0.250000 0.02083333 8 t-inv F
0.500000 0.000000 0.250000 0.02083333 9 t-inv F
0.000000 0.333333 0.250000 0.02083333 10 t-inv F
0.250000 0.333333 0.250000 0.02083333 11 t-inv F
0.500000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 0.000000 0.500000 0.02083333 13 t-inv F
0.250000 0.000000 0.500000 0.02083333 14 t-inv F
0.500000 0.000000 0.500000 0.02083333 15 t-inv F
0.000000 0.333333 0.500000 0.02083333 16 t-inv F
0.250000 0.333333 0.500000 0.02083333 17 t-inv F
0.500000 0.333333 0.500000 0.02083333 18 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.000000 -0.333333 0.000000 0.02083333 4 t-inv F
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
-0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
-0.500000 -0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 -0.250000 0.02083333 7 t-inv F
-0.250000 0.000000 -0.250000 0.02083333 8 t-inv F
0.250000 0.000000 -0.250000 0.02083333 8 t-inv F
-0.250000 0.000000 0.250000 0.02083333 8 t-inv F
-0.500000 0.000000 -0.250000 0.02083333 9 t-inv F
0.000000 -0.333333 -0.250000 0.02083333 10 t-inv F
0.000000 0.333333 -0.250000 0.02083333 10 t-inv F
0.000000 -0.333333 0.250000 0.02083333 10 t-inv F
-0.250000 -0.333333 -0.250000 0.02083333 11 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 11 t-inv F
-0.250000 0.333333 0.250000 0.02083333 11 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 0.333333 -0.250000 0.02083333 11 t-inv F
-0.500000 -0.333333 -0.250000 0.02083333 12 t-inv F
-0.500000 0.333333 -0.250000 0.02083333 12 t-inv F
0.500000 -0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 0.000000 -0.500000 0.02083333 14 t-inv F
0.000000 -0.333333 -0.500000 0.02083333 16 t-inv F
-0.250000 -0.333333 -0.500000 0.02083333 17 t-inv F
-0.250000 0.333333 -0.500000 0.02083333 17 t-inv F
0.250000 -0.333333 0.500000 0.02083333 17 t-inv F
-0.500000 -0.333333 -0.500000 0.02083333 18 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 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 = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
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= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 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 = 0; SIGMA = 0.05 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 = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
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
LIBXC = F Libxc
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= T 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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 48
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.083
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.083
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.167
0.06976672 0.03319604 0.03541987 0.083
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.083
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.083
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.083
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.167
0.50000000 0.33333333 0.25000000 0.083
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.083
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21323393 0.53264669 0.78675555
0.28676607 0.46735331 0.28675555
0.78676607 0.03264669 0.21324445
0.71323393 0.96735331 0.71324445
0.78676607 0.46735331 0.21324445
0.71323393 0.53264669 0.71324445
0.21323393 0.96735331 0.78675555
0.28676607 0.03264669 0.28675555
0.99397466 0.25000000 0.56152773
0.50602534 0.75000000 0.06152773
0.00602534 0.75000000 0.43847227
0.49397466 0.25000000 0.93847227
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04719448 0.25000000 0.00957840
0.95280552 0.75000000 0.99042160
0.54719448 0.25000000 0.49042160
0.45280552 0.75000000 0.50957840
position of ions in cartesian coordinates (Angst):
1.52819234 5.34849628 5.55306690
2.05517815 4.69286206 2.02397397
5.63854864 0.32781711 1.50511896
5.11156283 9.71354123 5.03421189
5.63854864 4.69286206 1.50511896
5.11156283 5.34849628 5.03421189
1.52819234 9.71354123 5.55306690
2.05517815 0.32781711 2.02397397
7.12355893 2.51033959 3.96336708
3.62655254 7.53101875 0.43427415
0.04318205 7.53101875 3.09481878
3.54018844 2.51033959 6.62391171
3.58337049 0.00000000 0.00000000
0.00000000 0.00000000 3.52909293
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.33823061 2.51033959 0.06760613
6.82851037 7.53101875 6.99057973
3.92160110 2.51033959 3.46148680
3.24513988 7.53101875 3.59669906
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 9 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 10 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 11 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 12 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 13 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 14 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 15 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 16 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 17 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 18 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 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 74511. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 39378. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 2949. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6032442E+03 (-0.5427999E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.01216918
eigenvalues EBANDS = -577.37621065
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.24423593 eV
energy without entropy = 603.25640511 energy(sigma->0) = 603.25032052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.7023698E+03 (-0.6917707E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.75816535
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.12554958 eV
energy without entropy = -99.12554958 energy(sigma->0) = -99.12554958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.4000380E+02 (-0.3994498E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.76196875
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.12935299 eV
energy without entropy = -139.12935299 energy(sigma->0) = -139.12935299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.3464556E+00 (-0.3464329E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.10842430
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.47580854 eV
energy without entropy = -139.47580854 energy(sigma->0) = -139.47580854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) :-0.5869172E-02 (-0.5869132E-02)
number of electron 160.0000075 magnetization
augmentation part -16.1244449 magnetization
Broyden mixing:
rms(total) = 0.31448E+01 rms(broyden)= 0.31445E+01
rms(prec ) = 0.36337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.11429347
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.48167771 eV
energy without entropy = -139.48167771 energy(sigma->0) = -139.48167771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.1174554E+02 (-0.3229505E+01)
number of electron 160.0000066 magnetization
augmentation part -15.2566070 magnetization
Broyden mixing:
rms(total) = 0.16101E+01 rms(broyden)= 0.16099E+01
rms(prec ) = 0.16558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
1.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.09429730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.09277266
PAW double counting = 10951.54003894 -10842.16972599
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.46707389
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.73613767 eV
energy without entropy = -127.73613767 energy(sigma->0) = -127.73613767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.2837397E-01 (-0.2642104E+00)
number of electron 160.0000062 magnetization
augmentation part -15.3001723 magnetization
Broyden mixing:
rms(total) = 0.87163E+00 rms(broyden)= 0.87152E+00
rms(prec ) = 0.89710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
1.2151 2.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2111.48374955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.69953344
PAW double counting = 13472.81186154 -13366.32263584
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1362.83166914
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76451165 eV
energy without entropy = -127.76451165 energy(sigma->0) = -127.76451165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.6337494E-01 (-0.8052781E-01)
number of electron 160.0000061 magnetization
augmentation part -15.4833121 magnetization
Broyden mixing:
rms(total) = 0.15081E+00 rms(broyden)= 0.15075E+00
rms(prec ) = 0.20397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.3757 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2123.99892420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.79113365
PAW double counting = 16364.71577331 -16254.92492831
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1354.77308894
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82788659 eV
energy without entropy = -127.82788659 energy(sigma->0) = -127.82788659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) : 0.5019482E-01 (-0.2802292E-01)
number of electron 160.0000061 magnetization
augmentation part -15.3708361 magnetization
Broyden mixing:
rms(total) = 0.46151E-01 rms(broyden)= 0.46126E-01
rms(prec ) = 0.56426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.2648 1.3802 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2119.15884196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.81088291
PAW double counting = 16200.63936721 -16091.86112831
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1358.57011953
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77769177 eV
energy without entropy = -127.77769177 energy(sigma->0) = -127.77769177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.5953722E-03 (-0.1700448E-02)
number of electron 160.0000061 magnetization
augmentation part -15.3966526 magnetization
Broyden mixing:
rms(total) = 0.20741E-01 rms(broyden)= 0.20735E-01
rms(prec ) = 0.26303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
2.6513 2.2840 1.0531 1.0531 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.44712842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.89098357
PAW double counting = 16131.98441008 -16022.78834138
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78035889
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77828714 eV
energy without entropy = -127.77828714 energy(sigma->0) = -127.77828714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.1883770E-02 (-0.2720112E-03)
number of electron 160.0000061 magnetization
augmentation part -15.3911532 magnetization
Broyden mixing:
rms(total) = 0.12594E-01 rms(broyden)= 0.12593E-01
rms(prec ) = 0.14511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.5704 2.3431 1.2205 1.0956 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.73515628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.02009474
PAW double counting = 16151.85316244 -16042.35808291
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.92233680
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.78017091 eV
energy without entropy = -127.78017091 energy(sigma->0) = -127.78017091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) : 0.4729802E-04 (-0.5362741E-04)
number of electron 160.0000061 magnetization
augmentation part -15.3849839 magnetization
Broyden mixing:
rms(total) = 0.35320E-02 rms(broyden)= 0.35309E-02
rms(prec ) = 0.38642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
2.6208 2.6208 1.4399 1.4399 0.9808 0.9808 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.41543108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01306887
PAW double counting = 16141.12898283 -16031.71796432
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.15092782
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.78012362 eV
energy without entropy = -127.78012362 energy(sigma->0) = -127.78012362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.4359079E-04 (-0.6407616E-05)
number of electron 160.0000061 magnetization
augmentation part -15.3860325 magnetization
Broyden mixing:
rms(total) = 0.25653E-02 rms(broyden)= 0.25653E-02
rms(prec ) = 0.30905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.8963 2.3172 1.9390 1.2362 1.2362 0.8918 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.50421861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01623326
PAW double counting = 16127.97567436 -16018.56978742
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.06021670
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.78016721 eV
energy without entropy = -127.78016721 energy(sigma->0) = -127.78016721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) : 0.6143273E-06 (-0.4379077E-05)
number of electron 160.0000061 magnetization
augmentation part -15.3847112 magnetization
Broyden mixing:
rms(total) = 0.64391E-03 rms(broyden)= 0.64367E-03
rms(prec ) = 0.76673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
3.0456 2.5966 1.7197 1.7197 1.2387 1.2387 0.8882 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.42968738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01786417
PAW double counting = 16133.50061002 -16024.11726478
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.11383653
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.78016659 eV
energy without entropy = -127.78016659 energy(sigma->0) = -127.78016659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.8633833E-07 (-0.4635669E-06)
number of electron 160.0000061 magnetization
augmentation part -15.3847112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.45933341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01876201
PAW double counting = 16132.12012429 -16022.73469544
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.08717203
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.78016668 eV
energy without entropy = -127.78016668 energy(sigma->0) = -127.78016668
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.4081 2 -86.4081 3 -86.4081 4 -86.4081 5 -86.4081
6 -86.4081 7 -86.4081 8 -86.4081 9 -86.4250 10 -86.4250
11 -86.4250 12 -86.4250 13 -80.2909 14 -80.2909 15 -80.2909
16 -80.2909 17 -35.0635 18 -35.0635 19 -35.0635 20 -35.0635
E-fermi : 3.9474 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9473915207
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.2821 2.00000
2 -45.2818 2.00000
3 -45.2816 2.00000
4 -45.2814 2.00000
5 -23.3443 2.00000
6 -23.3415 2.00000
7 -23.3384 2.00000
8 -23.3378 2.00000
9 -23.3291 2.00000
10 -23.3288 2.00000
11 -23.3248 2.00000
12 -23.3238 2.00000
13 -23.3224 2.00000
14 -23.3216 2.00000
15 -23.3129 2.00000
16 -23.3122 2.00000
17 -22.8557 2.00000
18 -22.8492 2.00000
19 -22.8473 2.00000
20 -22.8436 2.00000
21 -8.9187 2.00000
22 -8.5703 2.00000
23 -8.5397 2.00000
24 -8.4845 2.00000
25 -8.4390 2.00000
26 -8.3863 2.00000
27 -8.2817 2.00000
28 -8.1630 2.00000
29 -8.1604 2.00000
30 -8.0978 2.00000
31 -8.0961 2.00000
32 -8.0489 2.00000
33 -8.0427 2.00000
34 -7.6614 2.00000
35 -7.4023 2.00000
36 -7.3080 2.00000
37 -7.3056 2.00000
38 -7.2579 2.00000
39 -7.2570 2.00000
40 -7.2218 2.00000
41 -7.2195 2.00000
42 -7.1125 2.00000
43 -6.8291 2.00000
44 -6.7735 2.00000
45 -0.6533 2.00000
46 -0.2785 2.00000
47 -0.0264 2.00000
48 0.1527 2.00000
49 0.4072 2.00000
50 0.4168 2.00000
51 0.4618 2.00000
52 0.7041 2.00000
53 0.7384 2.00000
54 0.7392 2.00000
55 1.0773 2.00000
56 1.2220 2.00000
57 1.2339 2.00000
58 1.2773 2.00000
59 1.3334 2.00000
60 1.5236 2.00000
61 1.5312 2.00000
62 1.7318 2.00000
63 1.7654 2.00000
64 1.8038 2.00000
65 1.9678 2.00000
66 2.0384 2.00000
67 2.4188 2.00000
68 2.4566 2.00000
69 2.7857 2.00000
70 2.7944 2.00000
71 2.8451 2.00000
72 3.2154 2.00000
73 3.2735 2.00000
74 3.3153 2.00000
75 3.3269 2.00000
76 3.4268 2.00000
77 3.4954 2.00000
78 3.5630 2.00000
79 3.5900 2.00000
80 3.6042 2.00000
81 4.6564 0.00000
82 4.7424 0.00000
83 4.7950 0.00000
84 4.9213 0.00000
85 6.1310 0.00000
86 6.1362 0.00000
87 6.4315 0.00000
88 6.4973 0.00000
89 6.5773 0.00000
90 6.7095 0.00000
91 6.9406 0.00000
92 7.2442 0.00000
93 7.5114 0.00000
94 7.6108 0.00000
95 7.6268 0.00000
96 7.7476 0.00000
97 7.9579 0.00000
98 7.9595 0.00000
99 8.0804 0.00000
100 8.1481 0.00000
101 8.2288 0.00000
102 8.2571 0.00000
103 8.3868 0.00000
104 8.4715 0.00000
105 8.4983 0.00000
106 8.5818 0.00000
107 8.9568 0.00000
108 9.2120 0.00000
109 9.2976 0.00000
110 9.3354 0.00000
111 9.3525 0.00000
112 9.5046 0.00000
113 9.6166 0.00000
114 10.0084 0.00000
115 10.0163 0.00000
116 10.1260 0.00000
117 10.1634 0.00000
118 10.1885 0.00000
119 10.4044 0.00000
120 10.4070 0.00000
121 10.7152 0.00000
122 11.0016 0.00000
123 11.4550 0.00000
124 11.4865 0.00000
125 11.5935 0.00000
126 11.6199 0.00000
127 11.6619 0.00000
128 11.8028 0.00000
k-point 2 : 0.2500 0.0000 0.0000
band No. band energies occupation
1 -45.2822 2.00000
2 -45.2815 2.00000
3 -45.2815 2.00000
4 -45.2812 2.00000
5 -23.3438 2.00000
6 -23.3418 2.00000
7 -23.3361 2.00000
8 -23.3356 2.00000
9 -23.3273 2.00000
10 -23.3271 2.00000
11 -23.3247 2.00000
12 -23.3245 2.00000
13 -23.3241 2.00000
14 -23.3231 2.00000
15 -23.3156 2.00000
16 -23.3145 2.00000
17 -22.8538 2.00000
18 -22.8487 2.00000
19 -22.8478 2.00000
20 -22.8449 2.00000
21 -8.8289 2.00000
22 -8.6369 2.00000
23 -8.6337 2.00000
24 -8.4616 2.00000
25 -8.4325 2.00000
26 -8.3775 2.00000
27 -8.3469 2.00000
28 -8.2497 2.00000
29 -8.1973 2.00000
30 -8.1457 2.00000
31 -8.1421 2.00000
32 -8.0499 2.00000
33 -7.8313 2.00000
34 -7.5143 2.00000
35 -7.4375 2.00000
36 -7.3071 2.00000
37 -7.3008 2.00000
38 -7.2653 2.00000
39 -7.2004 2.00000
40 -7.1791 2.00000
41 -7.1632 2.00000
42 -7.0779 2.00000
43 -6.9417 2.00000
44 -6.8429 2.00000
45 -0.4369 2.00000
46 -0.0547 2.00000
47 -0.0422 2.00000
48 0.4115 2.00000
49 0.4748 2.00000
50 0.5472 2.00000
51 0.6177 2.00000
52 0.6504 2.00000
53 0.7604 2.00000
54 0.8725 2.00000
55 0.9460 2.00000
56 1.0258 2.00000
57 1.0685 2.00000
58 1.1336 2.00000
59 1.2464 2.00000
60 1.2560 2.00000
61 1.3918 2.00000
62 1.3974 2.00000
63 1.6594 2.00000
64 2.2366 2.00000
65 2.2523 2.00000
66 2.2645 2.00000
67 2.4577 2.00000
68 2.4784 2.00000
69 2.5511 2.00000
70 2.5688 2.00000
71 2.5698 2.00000
72 2.8039 2.00000
73 2.9440 2.00000
74 3.0778 2.00000
75 3.1520 2.00000
76 3.1723 2.00000
77 3.3161 2.00000
78 3.4225 2.00000
79 3.4988 2.00000
80 3.5271 2.00000
81 5.0652 0.00000
82 5.0785 0.00000
83 5.3471 0.00000
84 5.4066 0.00000
85 6.2220 0.00000
86 6.2266 0.00000
87 6.4031 0.00000
88 6.5372 0.00000
89 6.5820 0.00000
90 6.7046 0.00000
91 6.8152 0.00000
92 7.0893 0.00000
93 7.3370 0.00000
94 7.5321 0.00000
95 7.6022 0.00000
96 7.7508 0.00000
97 8.0709 0.00000
98 8.0901 0.00000
99 8.2851 0.00000
100 8.4610 0.00000
101 8.5156 0.00000
102 8.5655 0.00000
103 8.6915 0.00000
104 8.7241 0.00000
105 8.9159 0.00000
106 8.9294 0.00000
107 8.9715 0.00000
108 9.2410 0.00000
109 9.3266 0.00000
110 9.3752 0.00000
111 9.5627 0.00000
112 9.5729 0.00000
113 9.7937 0.00000
114 9.7955 0.00000
115 9.8310 0.00000
116 9.8847 0.00000
117 10.0167 0.00000
118 10.0663 0.00000
119 10.1853 0.00000
120 10.3397 0.00000
121 10.5832 0.00000
122 10.7547 0.00000
123 11.1298 0.00000
124 11.2102 0.00000
125 11.2611 0.00000
126 11.5360 0.00000
127 11.9815 0.00000
128 12.1372 0.00000
k-point 3 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.2816 2.00000
2 -45.2816 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3426 2.00000
6 -23.3426 2.00000
7 -23.3305 2.00000
8 -23.3305 2.00000
9 -23.3302 2.00000
10 -23.3302 2.00000
11 -23.3245 2.00000
12 -23.3245 2.00000
13 -23.3216 2.00000
14 -23.3216 2.00000
15 -23.3199 2.00000
16 -23.3199 2.00000
17 -22.8500 2.00000
18 -22.8500 2.00000
19 -22.8473 2.00000
20 -22.8473 2.00000
21 -8.6999 2.00000
22 -8.6999 2.00000
23 -8.6051 2.00000
24 -8.6051 2.00000
25 -8.3841 2.00000
26 -8.3841 2.00000
27 -8.3504 2.00000
28 -8.3504 2.00000
29 -8.2449 2.00000
30 -8.2449 2.00000
31 -8.0930 2.00000
32 -8.0930 2.00000
33 -7.4736 2.00000
34 -7.4736 2.00000
35 -7.4243 2.00000
36 -7.4243 2.00000
37 -7.3162 2.00000
38 -7.3162 2.00000
39 -7.0837 2.00000
40 -7.0837 2.00000
41 -7.0831 2.00000
42 -7.0831 2.00000
43 -7.0155 2.00000
44 -7.0155 2.00000
45 -0.1355 2.00000
46 -0.1355 2.00000
47 0.3893 2.00000
48 0.3893 2.00000
49 0.6567 2.00000
50 0.6567 2.00000
51 0.7572 2.00000
52 0.7572 2.00000
53 0.8269 2.00000
54 0.8269 2.00000
55 0.9854 2.00000
56 0.9854 2.00000
57 1.0049 2.00000
58 1.0049 2.00000
59 1.2520 2.00000
60 1.2520 2.00000
61 1.3146 2.00000
62 1.3146 2.00000
63 1.4555 2.00000
64 1.4555 2.00000
65 1.9996 2.00000
66 1.9996 2.00000
67 2.3566 2.00000
68 2.3566 2.00000
69 2.6191 2.00000
70 2.6191 2.00000
71 2.7776 2.00000
72 2.7776 2.00000
73 2.9561 2.00000
74 2.9561 2.00000
75 3.0746 2.00000
76 3.0746 2.00000
77 3.1178 2.00000
78 3.1178 2.00000
79 3.3897 2.00000
80 3.3897 2.00000
81 5.6654 0.00000
82 5.6654 0.00000
83 5.7986 0.00000
84 5.7986 0.00000
85 6.0787 0.00000
86 6.0787 0.00000
87 6.3105 0.00000
88 6.3105 0.00000
89 6.4200 0.00000
90 6.4200 0.00000
91 6.8241 0.00000
92 6.8241 0.00000
93 7.5735 0.00000
94 7.5735 0.00000
95 7.9963 0.00000
96 7.9963 0.00000
97 8.3692 0.00000
98 8.3692 0.00000
99 8.4952 0.00000
100 8.4952 0.00000
101 8.8233 0.00000
102 8.8233 0.00000
103 8.9726 0.00000
104 8.9726 0.00000
105 9.0503 0.00000
106 9.0503 0.00000
107 9.3010 0.00000
108 9.3010 0.00000
109 9.4008 0.00000
110 9.4008 0.00000
111 9.4093 0.00000
112 9.4093 0.00000
113 9.5291 0.00000
114 9.5291 0.00000
115 9.6804 0.00000
116 9.6804 0.00000
117 9.9115 0.00000
118 9.9115 0.00000
119 10.3671 0.00000
120 10.3671 0.00000
121 10.3885 0.00000
122 10.3885 0.00000
123 11.0788 0.00000
124 11.0788 0.00000
125 11.7619 0.00000
126 11.7619 0.00000
127 12.0102 0.00000
128 12.0102 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -45.2820 2.00000
2 -45.2819 2.00000
3 -45.2814 2.00000
4 -45.2812 2.00000
5 -23.3396 2.00000
6 -23.3381 2.00000
7 -23.3380 2.00000
8 -23.3373 2.00000
9 -23.3299 2.00000
10 -23.3297 2.00000
11 -23.3288 2.00000
12 -23.3270 2.00000
13 -23.3223 2.00000
14 -23.3220 2.00000
15 -23.3127 2.00000
16 -23.3124 2.00000
17 -22.8541 2.00000
18 -22.8508 2.00000
19 -22.8464 2.00000
20 -22.8445 2.00000
21 -8.8326 2.00000
22 -8.6095 2.00000
23 -8.5306 2.00000
24 -8.5245 2.00000
25 -8.4929 2.00000
26 -8.4477 2.00000
27 -8.2144 2.00000
28 -8.1634 2.00000
29 -8.1454 2.00000
30 -8.1148 2.00000
31 -8.0992 2.00000
32 -8.0878 2.00000
33 -7.8908 2.00000
34 -7.5918 2.00000
35 -7.5643 2.00000
36 -7.3755 2.00000
37 -7.3703 2.00000
38 -7.3238 2.00000
39 -7.2083 2.00000
40 -7.1175 2.00000
41 -7.0874 2.00000
42 -7.0557 2.00000
43 -6.9064 2.00000
44 -6.8571 2.00000
45 -0.4707 2.00000
46 -0.3056 2.00000
47 0.2600 2.00000
48 0.2924 2.00000
49 0.4276 2.00000
50 0.4510 2.00000
51 0.5846 2.00000
52 0.6347 2.00000
53 0.7729 2.00000
54 0.8344 2.00000
55 0.9495 2.00000
56 1.0525 2.00000
57 1.1548 2.00000
58 1.1981 2.00000
59 1.2688 2.00000
60 1.2931 2.00000
61 1.2932 2.00000
62 1.4781 2.00000
63 1.9490 2.00000
64 2.0021 2.00000
65 2.0816 2.00000
66 2.1423 2.00000
67 2.4526 2.00000
68 2.4623 2.00000
69 2.5873 2.00000
70 2.8365 2.00000
71 2.8905 2.00000
72 2.8995 2.00000
73 3.2776 2.00000
74 3.2824 2.00000
75 3.3197 2.00000
76 3.3558 2.00000
77 3.3986 2.00000
78 3.4096 2.00000
79 3.4598 2.00000
80 3.4737 2.00000
81 4.8145 0.00000
82 4.8277 0.00000
83 5.2326 0.00000
84 5.3370 0.00000
85 6.0262 0.00000
86 6.1939 0.00000
87 6.2359 0.00000
88 6.3475 0.00000
89 6.6788 0.00000
90 6.8581 0.00000
91 6.9119 0.00000
92 6.9959 0.00000
93 7.3389 0.00000
94 7.5916 0.00000
95 7.6037 0.00000
96 7.9273 0.00000
97 8.0681 0.00000
98 8.1621 0.00000
99 8.2223 0.00000
100 8.2556 0.00000
101 8.4950 0.00000
102 8.5600 0.00000
103 8.6767 0.00000
104 8.6785 0.00000
105 8.7116 0.00000
106 8.7373 0.00000
107 8.9653 0.00000
108 9.0592 0.00000
109 9.1443 0.00000
110 9.3062 0.00000
111 9.3139 0.00000
112 9.3874 0.00000
113 9.5175 0.00000
114 9.7773 0.00000
115 9.7829 0.00000
116 9.8465 0.00000
117 9.9851 0.00000
118 9.9980 0.00000
119 10.0544 0.00000
120 10.1033 0.00000
121 10.3463 0.00000
122 10.5427 0.00000
123 10.8587 0.00000
124 11.4462 0.00000
125 11.4513 0.00000
126 11.6625 0.00000
127 11.9066 0.00000
128 12.1351 0.00000
k-point 5 : 0.2500 0.3333 0.0000
band No. band energies occupation
1 -45.2821 2.00000
2 -45.2817 2.00000
3 -45.2814 2.00000
4 -45.2813 2.00000
5 -23.3391 2.00000
6 -23.3375 2.00000
7 -23.3359 2.00000
8 -23.3357 2.00000
9 -23.3294 2.00000
10 -23.3294 2.00000
11 -23.3270 2.00000
12 -23.3257 2.00000
13 -23.3244 2.00000
14 -23.3241 2.00000
15 -23.3153 2.00000
16 -23.3148 2.00000
17 -22.8525 2.00000
18 -22.8500 2.00000
19 -22.8470 2.00000
20 -22.8456 2.00000
21 -8.7585 2.00000
22 -8.6367 2.00000
23 -8.5914 2.00000
24 -8.4984 2.00000
25 -8.4696 2.00000
26 -8.4190 2.00000
27 -8.2771 2.00000
28 -8.2427 2.00000
29 -8.2116 2.00000
30 -8.2052 2.00000
31 -8.1981 2.00000
32 -8.1199 2.00000
33 -7.6808 2.00000
34 -7.4402 2.00000
35 -7.4313 2.00000
36 -7.3846 2.00000
37 -7.2755 2.00000
38 -7.2508 2.00000
39 -7.2277 2.00000
40 -7.1601 2.00000
41 -7.1341 2.00000
42 -7.0585 2.00000
43 -7.0093 2.00000
44 -6.9164 2.00000
45 -0.2328 2.00000
46 -0.0719 2.00000
47 0.2304 2.00000
48 0.5098 2.00000
49 0.5606 2.00000
50 0.5938 2.00000
51 0.6327 2.00000
52 0.6717 2.00000
53 0.7440 2.00000
54 0.8889 2.00000
55 0.8918 2.00000
56 1.0236 2.00000
57 1.0377 2.00000
58 1.1507 2.00000
59 1.1575 2.00000
60 1.1852 2.00000
61 1.2939 2.00000
62 1.4801 2.00000
63 1.5346 2.00000
64 1.6220 2.00000
65 2.0361 2.00000
66 2.0908 2.00000
67 2.3828 2.00000
68 2.5239 2.00000
69 2.6625 2.00000
70 2.7526 2.00000
71 2.8000 2.00000
72 2.8912 2.00000
73 2.9174 2.00000
74 3.0467 2.00000
75 3.0600 2.00000
76 3.1664 2.00000
77 3.2660 2.00000
78 3.4040 2.00000
79 3.4269 2.00000
80 3.4467 2.00000
81 5.3210 0.00000
82 5.3766 0.00000
83 5.4288 0.00000
84 5.4649 0.00000
85 6.1127 0.00000
86 6.2323 0.00000
87 6.3253 0.00000
88 6.5040 0.00000
89 6.5958 0.00000
90 6.7226 0.00000
91 6.7390 0.00000
92 6.7663 0.00000
93 7.4354 0.00000
94 7.4831 0.00000
95 7.5602 0.00000
96 8.0349 0.00000
97 8.2158 0.00000
98 8.2529 0.00000
99 8.3579 0.00000
100 8.5614 0.00000
101 8.6502 0.00000
102 8.7733 0.00000
103 8.8230 0.00000
104 8.8478 0.00000
105 8.8729 0.00000
106 8.9541 0.00000
107 8.9929 0.00000
108 9.0478 0.00000
109 9.0984 0.00000
110 9.3555 0.00000
111 9.4461 0.00000
112 9.6002 0.00000
113 9.6718 0.00000
114 9.7509 0.00000
115 9.8254 0.00000
116 9.8326 0.00000
117 9.9891 0.00000
118 10.0618 0.00000
119 10.2607 0.00000
120 10.4192 0.00000
121 10.4236 0.00000
122 10.5811 0.00000
123 10.7684 0.00000
124 10.9934 0.00000
125 11.0652 0.00000
126 11.9152 0.00000
127 11.9717 0.00000
128 12.1854 0.00000
k-point 6 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -45.2817 2.00000
2 -45.2817 2.00000
3 -45.2816 2.00000
4 -45.2816 2.00000
5 -23.3382 2.00000
6 -23.3382 2.00000
7 -23.3307 2.00000
8 -23.3307 2.00000
9 -23.3303 2.00000
10 -23.3303 2.00000
11 -23.3285 2.00000
12 -23.3285 2.00000
13 -23.3212 2.00000
14 -23.3212 2.00000
15 -23.3204 2.00000
16 -23.3204 2.00000
17 -22.8493 2.00000
18 -22.8493 2.00000
19 -22.8480 2.00000
20 -22.8480 2.00000
21 -8.6523 2.00000
22 -8.6523 2.00000
23 -8.5916 2.00000
24 -8.5916 2.00000
25 -8.3706 2.00000
26 -8.3706 2.00000
27 -8.3445 2.00000
28 -8.3445 2.00000
29 -8.2905 2.00000
30 -8.2905 2.00000
31 -8.1962 2.00000
32 -8.1962 2.00000
33 -7.3892 2.00000
34 -7.3892 2.00000
35 -7.3311 2.00000
36 -7.3311 2.00000
37 -7.2276 2.00000
38 -7.2276 2.00000
39 -7.1984 2.00000
40 -7.1984 2.00000
41 -7.1371 2.00000
42 -7.1371 2.00000
43 -7.0612 2.00000
44 -7.0612 2.00000
45 0.0998 2.00000
46 0.0998 2.00000
47 0.3447 2.00000
48 0.3447 2.00000
49 0.7367 2.00000
50 0.7367 2.00000
51 0.8513 2.00000
52 0.8513 2.00000
53 0.8822 2.00000
54 0.8822 2.00000
55 1.0218 2.00000
56 1.0218 2.00000
57 1.0542 2.00000
58 1.0542 2.00000
59 1.1705 2.00000
60 1.1705 2.00000
61 1.3585 2.00000
62 1.3585 2.00000
63 1.4006 2.00000
64 1.4006 2.00000
65 1.6071 2.00000
66 1.6071 2.00000
67 1.7613 2.00000
68 1.7613 2.00000
69 2.8959 2.00000
70 2.8959 2.00000
71 2.9408 2.00000
72 2.9408 2.00000
73 2.9687 2.00000
74 2.9687 2.00000
75 3.0799 2.00000
76 3.0799 2.00000
77 3.1980 2.00000
78 3.1980 2.00000
79 3.3545 2.00000
80 3.3545 2.00000
81 5.8190 0.00000
82 5.8190 0.00000
83 5.9207 0.00000
84 5.9207 0.00000
85 6.1109 0.00000
86 6.1109 0.00000
87 6.2519 0.00000
88 6.2519 0.00000
89 6.3888 0.00000
90 6.3888 0.00000
91 6.4245 0.00000
92 6.4245 0.00000
93 7.8583 0.00000
94 7.8583 0.00000
95 8.1519 0.00000
96 8.1519 0.00000
97 8.2948 0.00000
98 8.2948 0.00000
99 8.4048 0.00000
100 8.4048 0.00000
101 8.7791 0.00000
102 8.7791 0.00000
103 8.9209 0.00000
104 8.9209 0.00000
105 8.9719 0.00000
106 8.9719 0.00000
107 9.1030 0.00000
108 9.1030 0.00000
109 9.3257 0.00000
110 9.3257 0.00000
111 9.5291 0.00000
112 9.5291 0.00000
113 9.7221 0.00000
114 9.7221 0.00000
115 9.8989 0.00000
116 9.8989 0.00000
117 10.0407 0.00000
118 10.0407 0.00000
119 10.2572 0.00000
120 10.2572 0.00000
121 10.8786 0.00000
122 10.8786 0.00000
123 11.3374 0.00000
124 11.3374 0.00000
125 11.7335 0.00000
126 11.7335 0.00000
127 11.8695 0.00000
128 11.8698 0.00000
k-point 7 : 0.0000 0.0000 0.2500
band No. band energies occupation
1 -45.2820 2.00000
2 -45.2816 2.00000
3 -45.2815 2.00000
4 -45.2813 2.00000
5 -23.3437 2.00000
6 -23.3417 2.00000
7 -23.3365 2.00000
8 -23.3356 2.00000
9 -23.3271 2.00000
10 -23.3270 2.00000
11 -23.3249 2.00000
12 -23.3247 2.00000
13 -23.3241 2.00000
14 -23.3231 2.00000
15 -23.3152 2.00000
16 -23.3145 2.00000
17 -22.8540 2.00000
18 -22.8489 2.00000
19 -22.8477 2.00000
20 -22.8446 2.00000
21 -8.8318 2.00000
22 -8.6974 2.00000
23 -8.6327 2.00000
24 -8.5058 2.00000
25 -8.3948 2.00000
26 -8.3834 2.00000
27 -8.3643 2.00000
28 -8.2681 2.00000
29 -8.1366 2.00000
30 -8.1038 2.00000
31 -8.1022 2.00000
32 -8.0500 2.00000
33 -7.8551 2.00000
34 -7.5391 2.00000
35 -7.4179 2.00000
36 -7.3726 2.00000
37 -7.2857 2.00000
38 -7.2744 2.00000
39 -7.2014 2.00000
40 -7.1396 2.00000
41 -7.1280 2.00000
42 -7.0854 2.00000
43 -6.8978 2.00000
44 -6.8711 2.00000
45 -0.4649 2.00000
46 -0.0737 2.00000
47 -0.0554 2.00000
48 0.4170 2.00000
49 0.4778 2.00000
50 0.5301 2.00000
51 0.6062 2.00000
52 0.6213 2.00000
53 0.7592 2.00000
54 0.8453 2.00000
55 0.8984 2.00000
56 1.0211 2.00000
57 1.1131 2.00000
58 1.1842 2.00000
59 1.2488 2.00000
60 1.3002 2.00000
61 1.3800 2.00000
62 1.3929 2.00000
63 1.6457 2.00000
64 2.0854 2.00000
65 2.2661 2.00000
66 2.3026 2.00000
67 2.4076 2.00000
68 2.4138 2.00000
69 2.5544 2.00000
70 2.6324 2.00000
71 2.7091 2.00000
72 2.8162 2.00000
73 2.8828 2.00000
74 3.0278 2.00000
75 3.2449 2.00000
76 3.3057 2.00000
77 3.3536 2.00000
78 3.4452 2.00000
79 3.4559 2.00000
80 3.5029 2.00000
81 5.0285 0.00000
82 5.0925 0.00000
83 5.2357 0.00000
84 5.3809 0.00000
85 6.2442 0.00000
86 6.2543 0.00000
87 6.3510 0.00000
88 6.5609 0.00000
89 6.5994 0.00000
90 6.7338 0.00000
91 6.8179 0.00000
92 7.0522 0.00000
93 7.5133 0.00000
94 7.5822 0.00000
95 7.6213 0.00000
96 7.7321 0.00000
97 7.7732 0.00000
98 7.9476 0.00000
99 8.3535 0.00000
100 8.4733 0.00000
101 8.5153 0.00000
102 8.6714 0.00000
103 8.7731 0.00000
104 8.8664 0.00000
105 8.9277 0.00000
106 9.0033 0.00000
107 9.0546 0.00000
108 9.2710 0.00000
109 9.2960 0.00000
110 9.3018 0.00000
111 9.6030 0.00000
112 9.6073 0.00000
113 9.6350 0.00000
114 9.6679 0.00000
115 9.9253 0.00000
116 9.9567 0.00000
117 9.9593 0.00000
118 10.1799 0.00000
119 10.2170 0.00000
120 10.4436 0.00000
121 10.4866 0.00000
122 10.7278 0.00000
123 10.9677 0.00000
124 11.0140 0.00000
125 11.0912 0.00000
126 11.3764 0.00000
127 12.2140 0.00000
128 12.2206 0.00000
k-point 8 : 0.2500 0.0000 0.2500
band No. band energies occupation
1 -45.2820 2.00000
2 -45.2817 2.00000
3 -45.2816 2.00000
4 -45.2814 2.00000
5 -23.3433 2.00000
6 -23.3420 2.00000
7 -23.3366 2.00000
8 -23.3355 2.00000
9 -23.3288 2.00000
10 -23.3281 2.00000
11 -23.3245 2.00000
12 -23.3243 2.00000
13 -23.3234 2.00000
14 -23.3220 2.00000
15 -23.3154 2.00000
16 -23.3146 2.00000
17 -22.8525 2.00000
18 -22.8486 2.00000
19 -22.8479 2.00000
20 -22.8456 2.00000
21 -8.7969 2.00000
22 -8.7553 2.00000
23 -8.7516 2.00000
24 -8.4919 2.00000
25 -8.4143 2.00000
26 -8.3765 2.00000
27 -8.3449 2.00000
28 -8.2472 2.00000
29 -8.1397 2.00000
30 -8.0905 2.00000
31 -8.0616 2.00000
32 -8.0599 2.00000
33 -7.7724 2.00000
34 -7.5141 2.00000
35 -7.4854 2.00000
36 -7.4723 2.00000
37 -7.3383 2.00000
38 -7.2568 2.00000
39 -7.1455 2.00000
40 -7.0667 2.00000
41 -7.0442 2.00000
42 -6.9922 2.00000
43 -6.9565 2.00000
44 -6.9102 2.00000
45 -0.4051 2.00000
46 -0.0907 2.00000
47 -0.0288 2.00000
48 0.4018 2.00000
49 0.4041 2.00000
50 0.5027 2.00000
51 0.6034 2.00000
52 0.6766 2.00000
53 0.7893 2.00000
54 0.8153 2.00000
55 0.9962 2.00000
56 1.0044 2.00000
57 1.0332 2.00000
58 1.2266 2.00000
59 1.2659 2.00000
60 1.3443 2.00000
61 1.4119 2.00000
62 1.6517 2.00000
63 1.6853 2.00000
64 2.0505 2.00000
65 2.1204 2.00000
66 2.2527 2.00000
67 2.2679 2.00000
68 2.3997 2.00000
69 2.4754 2.00000
70 2.5329 2.00000
71 2.5618 2.00000
72 2.6361 2.00000
73 2.6478 2.00000
74 3.1052 2.00000
75 3.1260 2.00000
76 3.2018 2.00000
77 3.2620 2.00000
78 3.3312 2.00000
79 3.3548 2.00000
80 3.5442 2.00000
81 4.7457 0.00000
82 5.7199 0.00000
83 5.7320 0.00000
84 5.7590 0.00000
85 5.8102 0.00000
86 6.1804 0.00000
87 6.3388 0.00000
88 6.3414 0.00000
89 6.6608 0.00000
90 6.7913 0.00000
91 6.8395 0.00000
92 7.0106 0.00000
93 7.5631 0.00000
94 7.6247 0.00000
95 7.6916 0.00000
96 7.7078 0.00000
97 8.0756 0.00000
98 8.1795 0.00000
99 8.4392 0.00000
100 8.5506 0.00000
101 8.6924 0.00000
102 8.8516 0.00000
103 8.8934 0.00000
104 9.0011 0.00000
105 9.0740 0.00000
106 9.0780 0.00000
107 9.2118 0.00000
108 9.2784 0.00000
109 9.3912 0.00000
110 9.4304 0.00000
111 9.5291 0.00000
112 9.5744 0.00000
113 9.5812 0.00000
114 9.6435 0.00000
115 9.7797 0.00000
116 9.9196 0.00000
117 9.9900 0.00000
118 10.0261 0.00000
119 10.1773 0.00000
120 10.2966 0.00000
121 10.4222 0.00000
122 11.1586 0.00000
123 11.2955 0.00000
124 11.3343 0.00000
125 11.4743 0.00000
126 11.5936 0.00000
127 11.6001 0.00000
128 11.9956 0.00000
k-point 9 : 0.5000 0.0000 0.2500
band No. band energies occupation
1 -45.2817 2.00000
2 -45.2817 2.00000
3 -45.2814 2.00000
4 -45.2814 2.00000
5 -23.3426 2.00000
6 -23.3426 2.00000
7 -23.3342 2.00000
8 -23.3342 2.00000
9 -23.3329 2.00000
10 -23.3329 2.00000
11 -23.3244 2.00000
12 -23.3244 2.00000
13 -23.3183 2.00000
14 -23.3183 2.00000
15 -23.3173 2.00000
16 -23.3173 2.00000
17 -22.8494 2.00000
18 -22.8494 2.00000
19 -22.8476 2.00000
20 -22.8476 2.00000
21 -8.8504 2.00000
22 -8.8504 2.00000
23 -8.5593 2.00000
24 -8.5593 2.00000
25 -8.4803 2.00000
26 -8.4803 2.00000
27 -8.2050 2.00000
28 -8.2050 2.00000
29 -8.1217 2.00000
30 -8.1217 2.00000
31 -8.1124 2.00000
32 -8.1124 2.00000
33 -7.5588 2.00000
34 -7.5588 2.00000
35 -7.4865 2.00000
36 -7.4865 2.00000
37 -7.3478 2.00000
38 -7.3478 2.00000
39 -7.0898 2.00000
40 -7.0898 2.00000
41 -6.9580 2.00000
42 -6.9580 2.00000
43 -6.9446 2.00000
44 -6.9446 2.00000
45 -0.2292 2.00000
46 -0.2292 2.00000
47 0.1751 2.00000
48 0.1751 2.00000
49 0.3386 2.00000
50 0.3386 2.00000
51 0.4836 2.00000
52 0.4836 2.00000
53 1.0578 2.00000
54 1.0578 2.00000
55 1.2127 2.00000
56 1.2127 2.00000
57 1.2933 2.00000
58 1.2933 2.00000
59 1.3676 2.00000
60 1.3676 2.00000
61 1.4422 2.00000
62 1.4422 2.00000
63 1.7640 2.00000
64 1.7640 2.00000
65 1.9222 2.00000
66 1.9222 2.00000
67 2.0825 2.00000
68 2.0825 2.00000
69 2.4719 2.00000
70 2.4719 2.00000
71 2.7494 2.00000
72 2.7494 2.00000
73 2.8939 2.00000
74 2.8939 2.00000
75 3.0025 2.00000
76 3.0025 2.00000
77 3.0466 2.00000
78 3.0466 2.00000
79 3.4870 2.00000
80 3.4870 2.00000
81 5.1022 0.00000
82 5.1022 0.00000
83 6.1620 0.00000
84 6.1620 0.00000
85 6.2051 0.00000
86 6.2051 0.00000
87 6.4272 0.00000
88 6.4272 0.00000
89 6.5601 0.00000
90 6.5601 0.00000
91 6.9070 0.00000
92 6.9070 0.00000
93 7.5211 0.00000
94 7.5211 0.00000
95 8.0560 0.00000
96 8.0560 0.00000
97 8.0740 0.00000
98 8.0740 0.00000
99 8.5672 0.00000
100 8.5672 0.00000
101 8.7099 0.00000
102 8.7099 0.00000
103 8.9285 0.00000
104 8.9285 0.00000
105 9.1026 0.00000
106 9.1026 0.00000
107 9.2429 0.00000
108 9.2429 0.00000
109 9.3312 0.00000
110 9.3312 0.00000
111 9.6878 0.00000
112 9.6878 0.00000
113 9.8495 0.00000
114 9.8495 0.00000
115 9.9436 0.00000
116 9.9436 0.00000
117 10.0219 0.00000
118 10.0219 0.00000
119 10.5039 0.00000
120 10.5039 0.00000
121 10.9595 0.00000
122 10.9595 0.00000
123 11.2273 0.00000
124 11.2273 0.00000
125 11.8936 0.00000
126 11.8936 0.00000
127 11.9396 0.00000
128 11.9396 0.00000
k-point 10 : 0.0000 0.3333 0.2500
band No. band energies occupation
1 -45.2819 2.00000
2 -45.2817 2.00000
3 -45.2815 2.00000
4 -45.2814 2.00000
5 -23.3391 2.00000
6 -23.3374 2.00000
7 -23.3362 2.00000
8 -23.3358 2.00000
9 -23.3294 2.00000
10 -23.3293 2.00000
11 -23.3267 2.00000
12 -23.3256 2.00000
13 -23.3247 2.00000
14 -23.3242 2.00000
15 -23.3151 2.00000
16 -23.3147 2.00000
17 -22.8526 2.00000
18 -22.8500 2.00000
19 -22.8470 2.00000
20 -22.8454 2.00000
21 -8.7658 2.00000
22 -8.6479 2.00000
23 -8.6404 2.00000
24 -8.5358 2.00000
25 -8.4472 2.00000
26 -8.3914 2.00000
27 -8.3323 2.00000
28 -8.3184 2.00000
29 -8.1893 2.00000
30 -8.1349 2.00000
31 -8.1043 2.00000
32 -8.0892 2.00000
33 -7.6855 2.00000
34 -7.4942 2.00000
35 -7.3999 2.00000
36 -7.3737 2.00000
37 -7.3525 2.00000
38 -7.2768 2.00000
39 -7.1839 2.00000
40 -7.1756 2.00000
41 -7.1019 2.00000
42 -7.0471 2.00000
43 -6.9566 2.00000
44 -6.9275 2.00000
45 -0.2675 2.00000
46 -0.1000 2.00000
47 0.2075 2.00000
48 0.5095 2.00000
49 0.5540 2.00000
50 0.5988 2.00000
51 0.6333 2.00000
52 0.6802 2.00000
53 0.6919 2.00000
54 0.8594 2.00000
55 0.8894 2.00000
56 0.9972 2.00000
57 1.0918 2.00000
58 1.1235 2.00000
59 1.2094 2.00000
60 1.2159 2.00000
61 1.3237 2.00000
62 1.4364 2.00000
63 1.5733 2.00000
64 1.5995 2.00000
65 2.0248 2.00000
66 2.0643 2.00000
67 2.3573 2.00000
68 2.4458 2.00000
69 2.5953 2.00000
70 2.7866 2.00000
71 2.8643 2.00000
72 2.9152 2.00000
73 2.9267 2.00000
74 3.0596 2.00000
75 3.1380 2.00000
76 3.1394 2.00000
77 3.3790 2.00000
78 3.3964 2.00000
79 3.4195 2.00000
80 3.4769 2.00000
81 5.2621 0.00000
82 5.3015 0.00000
83 5.3929 0.00000
84 5.4979 0.00000
85 6.1015 0.00000
86 6.2380 0.00000
87 6.3680 0.00000
88 6.4578 0.00000
89 6.6086 0.00000
90 6.7188 0.00000
91 6.7244 0.00000
92 6.7760 0.00000
93 7.5110 0.00000
94 7.6132 0.00000
95 7.6225 0.00000
96 8.0176 0.00000
97 8.0735 0.00000
98 8.1402 0.00000
99 8.3860 0.00000
100 8.4003 0.00000
101 8.6266 0.00000
102 8.6392 0.00000
103 8.7151 0.00000
104 8.8658 0.00000
105 8.9639 0.00000
106 9.0160 0.00000
107 9.0452 0.00000
108 9.1229 0.00000
109 9.3141 0.00000
110 9.3807 0.00000
111 9.4902 0.00000
112 9.6685 0.00000
113 9.6920 0.00000
114 9.7792 0.00000
115 9.8042 0.00000
116 9.9506 0.00000
117 10.0465 0.00000
118 10.1498 0.00000
119 10.1837 0.00000
120 10.3408 0.00000
121 10.4671 0.00000
122 10.5298 0.00000
123 10.7030 0.00000
124 11.0271 0.00000
125 11.0544 0.00000
126 11.6551 0.00000
127 11.9287 0.00000
128 11.9947 0.00000
k-point 11 : 0.2500 0.3333 0.2500
band No. band energies occupation
1 -45.2819 2.00000
2 -45.2817 2.00000
3 -45.2815 2.00000
4 -45.2814 2.00000
5 -23.3389 2.00000
6 -23.3379 2.00000
7 -23.3360 2.00000
8 -23.3359 2.00000
9 -23.3298 2.00000
10 -23.3291 2.00000
11 -23.3283 2.00000
12 -23.3272 2.00000
13 -23.3231 2.00000
14 -23.3226 2.00000
15 -23.3152 2.00000
16 -23.3148 2.00000
17 -22.8514 2.00000
18 -22.8495 2.00000
19 -22.8474 2.00000
20 -22.8462 2.00000
21 -8.7414 2.00000
22 -8.7156 2.00000
23 -8.6997 2.00000
24 -8.5771 2.00000
25 -8.4172 2.00000
26 -8.3937 2.00000
27 -8.3339 2.00000
28 -8.2942 2.00000
29 -8.2231 2.00000
30 -8.1302 2.00000
31 -8.0855 2.00000
32 -8.0744 2.00000
33 -7.6215 2.00000
34 -7.4715 2.00000
35 -7.4168 2.00000
36 -7.3860 2.00000
37 -7.3151 2.00000
38 -7.2695 2.00000
39 -7.1903 2.00000
40 -7.1493 2.00000
41 -7.0700 2.00000
42 -7.0252 2.00000
43 -6.9711 2.00000
44 -6.9465 2.00000
45 -0.2104 2.00000
46 -0.0527 2.00000
47 0.1508 2.00000
48 0.4720 2.00000
49 0.5372 2.00000
50 0.5598 2.00000
51 0.6732 2.00000
52 0.7199 2.00000
53 0.8508 2.00000
54 0.8943 2.00000
55 0.9190 2.00000
56 0.9846 2.00000
57 1.0929 2.00000
58 1.1268 2.00000
59 1.1545 2.00000
60 1.2101 2.00000
61 1.2616 2.00000
62 1.3658 2.00000
63 1.6092 2.00000
64 1.8019 2.00000
65 1.8574 2.00000
66 2.1356 2.00000
67 2.2363 2.00000
68 2.3744 2.00000
69 2.5726 2.00000
70 2.6202 2.00000
71 2.7049 2.00000
72 2.8465 2.00000
73 2.9519 2.00000
74 2.9694 2.00000
75 3.0004 2.00000
76 3.0741 2.00000
77 3.1843 2.00000
78 3.2714 2.00000
79 3.3239 2.00000
80 3.4564 2.00000
81 5.3044 0.00000
82 5.7457 0.00000
83 5.7612 0.00000
84 5.8281 0.00000
85 5.9722 0.00000
86 6.1710 0.00000
87 6.3018 0.00000
88 6.3545 0.00000
89 6.3853 0.00000
90 6.5687 0.00000
91 6.7715 0.00000
92 6.8183 0.00000
93 7.5484 0.00000
94 7.6608 0.00000
95 7.8429 0.00000
96 8.0852 0.00000
97 8.1837 0.00000
98 8.3245 0.00000
99 8.5258 0.00000
100 8.6237 0.00000
101 8.7151 0.00000
102 8.7568 0.00000
103 8.8439 0.00000
104 8.9775 0.00000
105 9.0768 0.00000
106 9.1315 0.00000
107 9.1611 0.00000
108 9.2636 0.00000
109 9.3308 0.00000
110 9.3760 0.00000
111 9.5332 0.00000
112 9.5825 0.00000
113 9.6755 0.00000
114 9.6993 0.00000
115 9.7735 0.00000
116 9.9155 0.00000
117 9.9519 0.00000
118 10.0587 0.00000
119 10.1147 0.00000
120 10.3622 0.00000
121 10.4823 0.00000
122 10.5983 0.00000
123 10.9998 0.00000
124 11.1488 0.00000
125 11.3800 0.00000
126 11.8091 0.00000
127 11.9679 0.00000
128 12.1895 0.00000
k-point 12 : 0.5000 0.3333 0.2500
band No. band energies occupation
1 -45.2816 2.00000
2 -45.2816 2.00000
3 -45.2816 2.00000
4 -45.2816 2.00000
5 -23.3383 2.00000
6 -23.3383 2.00000
7 -23.3337 2.00000
8 -23.3337 2.00000
9 -23.3334 2.00000
10 -23.3334 2.00000
11 -23.3286 2.00000
12 -23.3286 2.00000
13 -23.3180 2.00000
14 -23.3180 2.00000
15 -23.3175 2.00000
16 -23.3175 2.00000
17 -22.8490 2.00000
18 -22.8490 2.00000
19 -22.8480 2.00000
20 -22.8480 2.00000
21 -8.7825 2.00000
22 -8.7825 2.00000
23 -8.6288 2.00000
24 -8.6288 2.00000
25 -8.4326 2.00000
26 -8.4326 2.00000
27 -8.2664 2.00000
28 -8.2664 2.00000
29 -8.1594 2.00000
30 -8.1594 2.00000
31 -8.1333 2.00000
32 -8.1333 2.00000
33 -7.4808 2.00000
34 -7.4808 2.00000
35 -7.3980 2.00000
36 -7.3980 2.00000
37 -7.2972 2.00000
38 -7.2972 2.00000
39 -7.1569 2.00000
40 -7.1569 2.00000
41 -7.0247 2.00000
42 -7.0247 2.00000
43 -6.9717 2.00000
44 -6.9717 2.00000
45 -0.0256 2.00000
46 -0.0256 2.00000
47 0.1488 2.00000
48 0.1488 2.00000
49 0.5593 2.00000
50 0.5593 2.00000
51 0.5929 2.00000
52 0.5929 2.00000
53 0.9364 2.00000
54 0.9364 2.00000
55 1.1219 2.00000
56 1.1219 2.00000
57 1.1831 2.00000
58 1.1831 2.00000
59 1.2464 2.00000
60 1.2464 2.00000
61 1.4596 2.00000
62 1.4596 2.00000
63 1.5224 2.00000
64 1.5224 2.00000
65 1.8340 2.00000
66 1.8340 2.00000
67 2.2304 2.00000
68 2.2304 2.00000
69 2.5427 2.00000
70 2.5427 2.00000
71 2.6805 2.00000
72 2.6805 2.00000
73 2.8062 2.00000
74 2.8062 2.00000
75 2.9975 2.00000
76 2.9975 2.00000
77 3.1192 2.00000
78 3.1192 2.00000
79 3.4089 2.00000
80 3.4089 2.00000
81 5.4874 0.00000
82 5.4874 0.00000
83 6.1370 0.00000
84 6.1370 0.00000
85 6.2065 0.00000
86 6.2065 0.00000
87 6.3551 0.00000
88 6.3551 0.00000
89 6.5326 0.00000
90 6.5326 0.00000
91 6.6490 0.00000
92 6.6490 0.00000
93 7.6622 0.00000
94 7.6622 0.00000
95 7.9601 0.00000
96 7.9601 0.00000
97 8.2643 0.00000
98 8.2643 0.00000
99 8.6396 0.00000
100 8.6396 0.00000
101 8.7661 0.00000
102 8.7661 0.00000
103 8.8636 0.00000
104 8.8636 0.00000
105 9.0840 0.00000
106 9.0840 0.00000
107 9.3438 0.00000
108 9.3438 0.00000
109 9.4788 0.00000
110 9.4788 0.00000
111 9.5448 0.00000
112 9.5448 0.00000
113 9.8572 0.00000
114 9.8572 0.00000
115 9.9548 0.00000
116 9.9548 0.00000
117 10.0466 0.00000
118 10.0466 0.00000
119 10.3175 0.00000
120 10.3175 0.00000
121 11.0164 0.00000
122 11.0164 0.00000
123 11.3370 0.00000
124 11.3370 0.00000
125 11.7561 0.00000
126 11.7561 0.00000
127 12.0297 0.00000
128 12.0297 0.00000
k-point 13 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -45.2818 2.00000
2 -45.2818 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3426 2.00000
6 -23.3426 2.00000
7 -23.3313 2.00000
8 -23.3313 2.00000
9 -23.3302 2.00000
10 -23.3302 2.00000
11 -23.3244 2.00000
12 -23.3244 2.00000
13 -23.3209 2.00000
14 -23.3209 2.00000
15 -23.3199 2.00000
16 -23.3199 2.00000
17 -22.8506 2.00000
18 -22.8506 2.00000
19 -22.8467 2.00000
20 -22.8467 2.00000
21 -8.7518 2.00000
22 -8.7518 2.00000
23 -8.6171 2.00000
24 -8.6171 2.00000
25 -8.4316 2.00000
26 -8.4316 2.00000
27 -8.3125 2.00000
28 -8.3125 2.00000
29 -8.1980 2.00000
30 -8.1980 2.00000
31 -8.0599 2.00000
32 -8.0599 2.00000
33 -7.4572 2.00000
34 -7.4572 2.00000
35 -7.4538 2.00000
36 -7.4538 2.00000
37 -7.3305 2.00000
38 -7.3305 2.00000
39 -7.1073 2.00000
40 -7.1073 2.00000
41 -7.0758 2.00000
42 -7.0758 2.00000
43 -6.9533 2.00000
44 -6.9533 2.00000
45 -0.1794 2.00000
46 -0.1794 2.00000
47 0.3212 2.00000
48 0.3212 2.00000
49 0.5987 2.00000
50 0.5987 2.00000
51 0.7364 2.00000
52 0.7364 2.00000
53 0.8142 2.00000
54 0.8142 2.00000
55 1.0305 2.00000
56 1.0305 2.00000
57 1.0793 2.00000
58 1.0793 2.00000
59 1.2122 2.00000
60 1.2122 2.00000
61 1.2498 2.00000
62 1.2498 2.00000
63 1.5806 2.00000
64 1.5806 2.00000
65 1.9793 2.00000
66 1.9793 2.00000
67 2.2971 2.00000
68 2.2971 2.00000
69 2.6255 2.00000
70 2.6255 2.00000
71 2.7990 2.00000
72 2.7990 2.00000
73 3.0717 2.00000
74 3.0717 2.00000
75 3.0759 2.00000
76 3.0759 2.00000
77 3.1558 2.00000
78 3.1558 2.00000
79 3.3301 2.00000
80 3.3301 2.00000
81 5.7048 0.00000
82 5.7048 0.00000
83 5.8052 0.00000
84 5.8052 0.00000
85 5.9706 0.00000
86 5.9706 0.00000
87 6.1869 0.00000
88 6.1869 0.00000
89 6.4838 0.00000
90 6.4838 0.00000
91 6.8623 0.00000
92 6.8623 0.00000
93 7.5978 0.00000
94 7.5978 0.00000
95 8.0615 0.00000
96 8.0615 0.00000
97 8.4769 0.00000
98 8.4769 0.00000
99 8.5537 0.00000
100 8.5537 0.00000
101 8.7137 0.00000
102 8.7137 0.00000
103 8.7908 0.00000
104 8.7908 0.00000
105 8.9409 0.00000
106 8.9409 0.00000
107 9.4069 0.00000
108 9.4069 0.00000
109 9.4096 0.00000
110 9.4096 0.00000
111 9.4684 0.00000
112 9.4684 0.00000
113 9.6941 0.00000
114 9.6941 0.00000
115 9.7985 0.00000
116 9.7985 0.00000
117 10.0204 0.00000
118 10.0204 0.00000
119 10.0490 0.00000
120 10.0490 0.00000
121 10.7821 0.00000
122 10.7821 0.00000
123 10.8935 0.00000
124 10.8935 0.00000
125 11.4974 0.00000
126 11.4974 0.00000
127 11.9798 0.00000
128 11.9798 0.00000
k-point 14 : 0.2500 0.0000 0.5000
band No. band energies occupation
1 -45.2818 2.00000
2 -45.2818 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3425 2.00000
6 -23.3425 2.00000
7 -23.3344 2.00000
8 -23.3344 2.00000
9 -23.3329 2.00000
10 -23.3329 2.00000
11 -23.3244 2.00000
12 -23.3244 2.00000
13 -23.3180 2.00000
14 -23.3180 2.00000
15 -23.3173 2.00000
16 -23.3173 2.00000
17 -22.8499 2.00000
18 -22.8499 2.00000
19 -22.8471 2.00000
20 -22.8471 2.00000
21 -8.8656 2.00000
22 -8.8656 2.00000
23 -8.5673 2.00000
24 -8.5673 2.00000
25 -8.4940 2.00000
26 -8.4940 2.00000
27 -8.1925 2.00000
28 -8.1925 2.00000
29 -8.1071 2.00000
30 -8.1071 2.00000
31 -8.1018 2.00000
32 -8.1018 2.00000
33 -7.5721 2.00000
34 -7.5721 2.00000
35 -7.4351 2.00000
36 -7.4351 2.00000
37 -7.3976 2.00000
38 -7.3976 2.00000
39 -7.0947 2.00000
40 -7.0947 2.00000
41 -6.9568 2.00000
42 -6.9568 2.00000
43 -6.9172 2.00000
44 -6.9172 2.00000
45 -0.2507 2.00000
46 -0.2507 2.00000
47 0.1489 2.00000
48 0.1489 2.00000
49 0.3238 2.00000
50 0.3238 2.00000
51 0.4897 2.00000
52 0.4897 2.00000
53 1.0694 2.00000
54 1.0694 2.00000
55 1.2129 2.00000
56 1.2129 2.00000
57 1.3221 2.00000
58 1.3221 2.00000
59 1.3408 2.00000
60 1.3408 2.00000
61 1.3598 2.00000
62 1.3598 2.00000
63 1.8322 2.00000
64 1.8322 2.00000
65 1.9294 2.00000
66 1.9294 2.00000
67 2.0805 2.00000
68 2.0805 2.00000
69 2.5922 2.00000
70 2.5922 2.00000
71 2.7315 2.00000
72 2.7315 2.00000
73 2.8007 2.00000
74 2.8007 2.00000
75 3.0039 2.00000
76 3.0039 2.00000
77 3.0409 2.00000
78 3.0409 2.00000
79 3.5154 2.00000
80 3.5154 2.00000
81 5.1100 0.00000
82 5.1100 0.00000
83 6.1808 0.00000
84 6.1808 0.00000
85 6.2051 0.00000
86 6.2051 0.00000
87 6.4612 0.00000
88 6.4612 0.00000
89 6.4776 0.00000
90 6.4776 0.00000
91 6.8799 0.00000
92 6.8799 0.00000
93 7.5542 0.00000
94 7.5542 0.00000
95 8.0679 0.00000
96 8.0679 0.00000
97 8.1876 0.00000
98 8.1876 0.00000
99 8.5393 0.00000
100 8.5393 0.00000
101 8.5493 0.00000
102 8.5493 0.00000
103 8.7926 0.00000
104 8.7926 0.00000
105 9.0818 0.00000
106 9.0818 0.00000
107 9.1595 0.00000
108 9.1595 0.00000
109 9.6168 0.00000
110 9.6168 0.00000
111 9.7033 0.00000
112 9.7033 0.00000
113 9.8033 0.00000
114 9.8033 0.00000
115 10.0057 0.00000
116 10.0057 0.00000
117 10.2200 0.00000
118 10.2200 0.00000
119 10.6854 0.00000
120 10.6854 0.00000
121 10.8231 0.00000
122 10.8231 0.00000
123 11.1684 0.00000
124 11.1684 0.00000
125 11.9224 0.00000
126 11.9224 0.00000
127 12.0825 0.00000
128 12.0826 0.00000
k-point 15 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -45.2818 2.00000
2 -45.2818 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3426 2.00000
6 -23.3426 2.00000
7 -23.3366 2.00000
8 -23.3366 2.00000
9 -23.3349 2.00000
10 -23.3349 2.00000
11 -23.3243 2.00000
12 -23.3243 2.00000
13 -23.3160 2.00000
14 -23.3160 2.00000
15 -23.3153 2.00000
16 -23.3153 2.00000
17 -22.8489 2.00000
18 -22.8489 2.00000
19 -22.8479 2.00000
20 -22.8479 2.00000
21 -8.9435 2.00000
22 -8.9435 2.00000
23 -8.5470 2.00000
24 -8.5470 2.00000
25 -8.4998 2.00000
26 -8.4998 2.00000
27 -8.1666 2.00000
28 -8.1666 2.00000
29 -8.0846 2.00000
30 -8.0846 2.00000
31 -8.0476 2.00000
32 -8.0476 2.00000
33 -7.6503 2.00000
34 -7.6503 2.00000
35 -7.4615 2.00000
36 -7.4615 2.00000
37 -7.3901 2.00000
38 -7.3901 2.00000
39 -7.1199 2.00000
40 -7.1199 2.00000
41 -6.8726 2.00000
42 -6.8726 2.00000
43 -6.8708 2.00000
44 -6.8708 2.00000
45 -0.3272 2.00000
46 -0.3272 2.00000
47 0.0174 2.00000
48 0.0174 2.00000
49 0.1657 2.00000
50 0.1657 2.00000
51 0.3890 2.00000
52 0.3890 2.00000
53 1.2256 2.00000
54 1.2256 2.00000
55 1.2355 2.00000
56 1.2355 2.00000
57 1.5078 2.00000
58 1.5078 2.00000
59 1.5746 2.00000
60 1.5746 2.00000
61 1.6734 2.00000
62 1.6734 2.00000
63 1.8953 2.00000
64 1.8953 2.00000
65 1.9166 2.00000
66 1.9166 2.00000
67 2.0358 2.00000
68 2.0358 2.00000
69 2.0682 2.00000
70 2.0682 2.00000
71 2.3963 2.00000
72 2.3963 2.00000
73 2.6404 2.00000
74 2.6404 2.00000
75 3.2036 2.00000
76 3.2036 2.00000
77 3.2571 2.00000
78 3.2571 2.00000
79 3.5895 2.00000
80 3.5895 2.00000
81 4.7796 0.00000
82 4.7796 0.00000
83 6.1260 0.00000
84 6.1260 0.00000
85 6.1897 0.00000
86 6.1897 0.00000
87 6.4952 0.00000
88 6.4952 0.00000
89 6.7471 0.00000
90 6.7471 0.00000
91 6.9510 0.00000
92 6.9510 0.00000
93 7.5680 0.00000
94 7.5680 0.00000
95 7.8746 0.00000
96 7.8746 0.00000
97 8.3445 0.00000
98 8.3445 0.00000
99 8.4308 0.00000
100 8.4308 0.00000
101 8.4504 0.00000
102 8.4504 0.00000
103 9.1365 0.00000
104 9.1365 0.00000
105 9.1520 0.00000
106 9.1520 0.00000
107 9.2059 0.00000
108 9.2059 0.00000
109 9.3242 0.00000
110 9.3242 0.00000
111 9.9268 0.00000
112 9.9268 0.00000
113 10.0650 0.00000
114 10.0650 0.00000
115 10.2673 0.00000
116 10.2673 0.00000
117 10.4161 0.00000
118 10.4161 0.00000
119 11.1404 0.00000
120 11.1404 0.00000
121 11.3293 0.00000
122 11.3293 0.00000
123 11.4804 0.00000
124 11.4804 0.00000
125 11.5188 0.00000
126 11.5188 0.00000
127 11.7228 0.00000
128 11.7228 0.00000
k-point 16 : 0.0000 0.3333 0.5000
band No. band energies occupation
1 -45.2818 2.00000
2 -45.2818 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3381 2.00000
6 -23.3381 2.00000
7 -23.3310 2.00000
8 -23.3310 2.00000
9 -23.3308 2.00000
10 -23.3308 2.00000
11 -23.3285 2.00000
12 -23.3285 2.00000
13 -23.3207 2.00000
14 -23.3207 2.00000
15 -23.3202 2.00000
16 -23.3202 2.00000
17 -22.8499 2.00000
18 -22.8499 2.00000
19 -22.8474 2.00000
20 -22.8474 2.00000
21 -8.6966 2.00000
22 -8.6966 2.00000
23 -8.6144 2.00000
24 -8.6144 2.00000
25 -8.4689 2.00000
26 -8.4689 2.00000
27 -8.2717 2.00000
28 -8.2717 2.00000
29 -8.2526 2.00000
30 -8.2526 2.00000
31 -8.1238 2.00000
32 -8.1238 2.00000
33 -7.4035 2.00000
34 -7.4035 2.00000
35 -7.3512 2.00000
36 -7.3512 2.00000
37 -7.2663 2.00000
38 -7.2663 2.00000
39 -7.1876 2.00000
40 -7.1876 2.00000
41 -7.1665 2.00000
42 -7.1665 2.00000
43 -6.9613 2.00000
44 -6.9613 2.00000
45 0.0312 2.00000
46 0.0312 2.00000
47 0.2711 2.00000
48 0.2711 2.00000
49 0.7532 2.00000
50 0.7532 2.00000
51 0.7820 2.00000
52 0.7820 2.00000
53 0.9248 2.00000
54 0.9248 2.00000
55 1.0110 2.00000
56 1.0110 2.00000
57 1.0488 2.00000
58 1.0488 2.00000
59 1.2150 2.00000
60 1.2150 2.00000
61 1.3056 2.00000
62 1.3056 2.00000
63 1.4984 2.00000
64 1.4984 2.00000
65 1.6108 2.00000
66 1.6108 2.00000
67 1.7438 2.00000
68 1.7438 2.00000
69 2.7675 2.00000
70 2.7675 2.00000
71 2.9212 2.00000
72 2.9212 2.00000
73 3.1098 2.00000
74 3.1098 2.00000
75 3.1743 2.00000
76 3.1743 2.00000
77 3.2302 2.00000
78 3.2302 2.00000
79 3.3304 2.00000
80 3.3304 2.00000
81 5.8655 0.00000
82 5.8655 0.00000
83 5.8973 0.00000
84 5.8973 0.00000
85 5.9900 0.00000
86 5.9900 0.00000
87 6.1305 0.00000
88 6.1305 0.00000
89 6.4365 0.00000
90 6.4365 0.00000
91 6.4660 0.00000
92 6.4660 0.00000
93 8.0025 0.00000
94 8.0025 0.00000
95 8.0767 0.00000
96 8.0767 0.00000
97 8.3705 0.00000
98 8.3705 0.00000
99 8.5241 0.00000
100 8.5241 0.00000
101 8.6601 0.00000
102 8.6601 0.00000
103 8.7685 0.00000
104 8.7685 0.00000
105 9.1107 0.00000
106 9.1107 0.00000
107 9.1683 0.00000
108 9.1683 0.00000
109 9.3321 0.00000
110 9.3321 0.00000
111 9.3842 0.00000
112 9.3842 0.00000
113 9.7412 0.00000
114 9.7412 0.00000
115 10.0179 0.00000
116 10.0179 0.00000
117 10.0926 0.00000
118 10.0926 0.00000
119 10.2688 0.00000
120 10.2688 0.00000
121 11.1721 0.00000
122 11.1721 0.00000
123 11.2599 0.00000
124 11.2599 0.00000
125 11.4724 0.00000
126 11.4724 0.00000
127 11.8372 0.00000
128 11.8376 0.00000
k-point 17 : 0.2500 0.3333 0.5000
band No. band energies occupation
1 -45.2817 2.00000
2 -45.2817 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3383 2.00000
6 -23.3383 2.00000
7 -23.3338 2.00000
8 -23.3338 2.00000
9 -23.3335 2.00000
10 -23.3335 2.00000
11 -23.3286 2.00000
12 -23.3286 2.00000
13 -23.3179 2.00000
14 -23.3179 2.00000
15 -23.3175 2.00000
16 -23.3175 2.00000
17 -22.8494 2.00000
18 -22.8494 2.00000
19 -22.8476 2.00000
20 -22.8476 2.00000
21 -8.7969 2.00000
22 -8.7969 2.00000
23 -8.6385 2.00000
24 -8.6385 2.00000
25 -8.4666 2.00000
26 -8.4666 2.00000
27 -8.2287 2.00000
28 -8.2287 2.00000
29 -8.1474 2.00000
30 -8.1474 2.00000
31 -8.1165 2.00000
32 -8.1165 2.00000
33 -7.5072 2.00000
34 -7.5072 2.00000
35 -7.3795 2.00000
36 -7.3795 2.00000
37 -7.3061 2.00000
38 -7.3061 2.00000
39 -7.1496 2.00000
40 -7.1496 2.00000
41 -7.0664 2.00000
42 -7.0664 2.00000
43 -6.9158 2.00000
44 -6.9158 2.00000
45 -0.0573 2.00000
46 -0.0573 2.00000
47 0.1227 2.00000
48 0.1227 2.00000
49 0.5485 2.00000
50 0.5485 2.00000
51 0.5966 2.00000
52 0.5966 2.00000
53 0.9210 2.00000
54 0.9210 2.00000
55 1.1447 2.00000
56 1.1447 2.00000
57 1.1864 2.00000
58 1.1864 2.00000
59 1.2619 2.00000
60 1.2619 2.00000
61 1.4545 2.00000
62 1.4545 2.00000
63 1.4928 2.00000
64 1.4928 2.00000
65 1.8502 2.00000
66 1.8502 2.00000
67 2.1933 2.00000
68 2.1933 2.00000
69 2.6239 2.00000
70 2.6239 2.00000
71 2.7083 2.00000
72 2.7083 2.00000
73 2.8010 2.00000
74 2.8010 2.00000
75 2.9903 2.00000
76 2.9903 2.00000
77 3.0779 2.00000
78 3.0779 2.00000
79 3.4427 2.00000
80 3.4427 2.00000
81 5.4885 0.00000
82 5.4885 0.00000
83 6.1440 0.00000
84 6.1440 0.00000
85 6.2186 0.00000
86 6.2186 0.00000
87 6.3754 0.00000
88 6.3754 0.00000
89 6.4559 0.00000
90 6.4559 0.00000
91 6.6102 0.00000
92 6.6102 0.00000
93 7.7400 0.00000
94 7.7400 0.00000
95 8.0165 0.00000
96 8.0165 0.00000
97 8.2335 0.00000
98 8.2335 0.00000
99 8.5322 0.00000
100 8.5322 0.00000
101 8.7600 0.00000
102 8.7600 0.00000
103 8.8648 0.00000
104 8.8648 0.00000
105 9.0716 0.00000
106 9.0716 0.00000
107 9.3301 0.00000
108 9.3301 0.00000
109 9.4429 0.00000
110 9.4429 0.00000
111 9.5439 0.00000
112 9.5439 0.00000
113 9.8310 0.00000
114 9.8310 0.00000
115 10.0610 0.00000
116 10.0610 0.00000
117 10.1979 0.00000
118 10.1979 0.00000
119 10.3995 0.00000
120 10.3995 0.00000
121 11.1408 0.00000
122 11.1408 0.00000
123 11.4167 0.00000
124 11.4167 0.00000
125 11.7754 0.00000
126 11.7754 0.00000
127 11.9320 0.00000
128 11.9320 0.00000
k-point 18 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.2817 2.00000
2 -45.2817 2.00000
3 -45.2815 2.00000
4 -45.2815 2.00000
5 -23.3387 2.00000
6 -23.3387 2.00000
7 -23.3356 2.00000
8 -23.3356 2.00000
9 -23.3355 2.00000
10 -23.3355 2.00000
11 -23.3286 2.00000
12 -23.3286 2.00000
13 -23.3158 2.00000
14 -23.3158 2.00000
15 -23.3155 2.00000
16 -23.3155 2.00000
17 -22.8486 2.00000
18 -22.8486 2.00000
19 -22.8481 2.00000
20 -22.8481 2.00000
21 -8.8662 2.00000
22 -8.8662 2.00000
23 -8.6777 2.00000
24 -8.6777 2.00000
25 -8.4237 2.00000
26 -8.4237 2.00000
27 -8.2509 2.00000
28 -8.2509 2.00000
29 -8.0776 2.00000
30 -8.0776 2.00000
31 -8.0607 2.00000
32 -8.0607 2.00000
33 -7.5776 2.00000
34 -7.5776 2.00000
35 -7.4592 2.00000
36 -7.4592 2.00000
37 -7.2572 2.00000
38 -7.2572 2.00000
39 -7.1615 2.00000
40 -7.1615 2.00000
41 -6.9359 2.00000
42 -6.9359 2.00000
43 -6.9259 2.00000
44 -6.9259 2.00000
45 -0.1421 2.00000
46 -0.1421 2.00000
47 0.0038 2.00000
48 0.0038 2.00000
49 0.3729 2.00000
50 0.3729 2.00000
51 0.5416 2.00000
52 0.5416 2.00000
53 0.9790 2.00000
54 0.9790 2.00000
55 1.0209 2.00000
56 1.0209 2.00000
57 1.2913 2.00000
58 1.2913 2.00000
59 1.4101 2.00000
60 1.4101 2.00000
61 1.6509 2.00000
62 1.6509 2.00000
63 1.8063 2.00000
64 1.8063 2.00000
65 1.9507 2.00000
66 1.9507 2.00000
67 2.2320 2.00000
68 2.2320 2.00000
69 2.3239 2.00000
70 2.3239 2.00000
71 2.5174 2.00000
72 2.5174 2.00000
73 2.8339 2.00000
74 2.8339 2.00000
75 2.8613 2.00000
76 2.8613 2.00000
77 2.9759 2.00000
78 2.9759 2.00000
79 3.4796 2.00000
80 3.4796 2.00000
81 5.3451 0.00000
82 5.3451 0.00000
83 6.1596 0.00000
84 6.1596 0.00000
85 6.1885 0.00000
86 6.1885 0.00000
87 6.3073 0.00000
88 6.3073 0.00000
89 6.7103 0.00000
90 6.7103 0.00000
91 6.7882 0.00000
92 6.7882 0.00000
93 7.6057 0.00000
94 7.6057 0.00000
95 7.8029 0.00000
96 7.8029 0.00000
97 8.4589 0.00000
98 8.4589 0.00000
99 8.6002 0.00000
100 8.6002 0.00000
101 8.8305 0.00000
102 8.8305 0.00000
103 9.0097 0.00000
104 9.0097 0.00000
105 9.1887 0.00000
106 9.1887 0.00000
107 9.3155 0.00000
108 9.3155 0.00000
109 9.3459 0.00000
110 9.3459 0.00000
111 9.7710 0.00000
112 9.7710 0.00000
113 9.9942 0.00000
114 9.9942 0.00000
115 10.1391 0.00000
116 10.1391 0.00000
117 10.3492 0.00000
118 10.3492 0.00000
119 10.5115 0.00000
120 10.5115 0.00000
121 11.3623 0.00000
122 11.3623 0.00000
123 11.4459 0.00000
124 11.4459 0.00000
125 11.4477 0.00000
126 11.4477 0.00000
127 11.7683 0.00000
128 11.7683 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
39.525 45.392 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.392 52.132 -0.002 -0.002 0.002 -0.002 -0.002 0.002
-0.002 -0.002 8.262 -0.000 0.000 11.199 -0.001 0.000
-0.002 -0.002 -0.000 8.265 0.004 -0.001 11.204 0.005
0.002 0.002 0.000 0.004 8.266 0.000 0.005 11.205
-0.002 -0.002 11.199 -0.001 0.000 15.201 -0.001 0.000
-0.002 -0.002 -0.001 11.204 0.005 -0.001 15.207 0.007
0.002 0.002 0.000 0.005 11.205 0.000 0.007 15.208
total augmentation occupancy for first ion, spin component: 1
9.199 -4.960 -0.146 -0.232 0.123 0.057 0.095 -0.046
-4.960 3.056 0.129 0.201 -0.109 -0.046 -0.075 0.038
-0.146 0.129 3.789 -0.005 -0.025 -1.053 0.011 0.010
-0.232 0.201 -0.005 4.348 0.565 0.011 -1.358 -0.308
0.123 -0.109 -0.025 0.565 4.365 0.010 -0.308 -1.369
0.057 -0.046 -1.053 0.011 0.010 0.314 -0.005 -0.005
0.095 -0.075 0.011 -1.358 -0.308 -0.005 0.453 0.140
-0.046 0.038 0.010 -0.308 -1.369 -0.005 0.140 0.458
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3048.51617 -2956.82371 -3029.18193 0.00000 0.00000 -0.00000
Hartree 689.21382 738.06311 695.16985 -0.00000 -0.00000 -0.00000
E(xc) -591.93323 -591.76658 -591.86980 0.00000 0.00000 -0.00000
Local -515.77097 -656.53966 -540.87061 -0.00000 0.00000 -0.00000
n-local 708.62361 709.94529 709.67749 -0.13391 -0.10869 -1.39594
augment -226.24105 -226.28395 -226.54268 0.00000 -0.00000 0.00000
Kinetic 2417.38234 2416.57409 2416.56056 0.08635 -0.07373 1.68254
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9785056 -1.5682699 -1.7939895 0.0000000 0.0000000 0.0000000
in kB -6.2408049 -4.9467974 -5.6587853 0.0000000 0.0000000 0.0000000
external PRESSURE = -5.6154625 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 -.130E+02 -.179E+02 -.122E+02 0.132E+02 0.180E+02 0.188E+00 -.165E+00 -.578E-01 0.186E-03 -.308E-03 -.186E-03
-.120E+02 0.130E+02 -.179E+02 0.122E+02 -.132E+02 0.180E+02 -.188E+00 0.165E+00 -.578E-01 -.186E-03 0.308E-03 -.186E-03
-.120E+02 -.130E+02 0.179E+02 0.122E+02 0.132E+02 -.180E+02 -.188E+00 -.165E+00 0.578E-01 -.186E-03 -.308E-03 0.186E-03
0.120E+02 0.130E+02 0.179E+02 -.122E+02 -.132E+02 -.180E+02 0.188E+00 0.165E+00 0.578E-01 0.186E-03 0.308E-03 0.186E-03
-.120E+02 0.130E+02 0.179E+02 0.122E+02 -.132E+02 -.180E+02 -.188E+00 0.165E+00 0.578E-01 -.186E-03 0.308E-03 0.186E-03
0.120E+02 -.130E+02 0.179E+02 -.122E+02 0.132E+02 -.180E+02 0.188E+00 -.165E+00 0.578E-01 0.186E-03 -.308E-03 0.186E-03
0.120E+02 0.130E+02 -.179E+02 -.122E+02 -.132E+02 0.180E+02 0.188E+00 0.165E+00 -.578E-01 0.186E-03 0.308E-03 -.186E-03
-.120E+02 -.130E+02 -.179E+02 0.122E+02 0.132E+02 0.180E+02 -.188E+00 -.165E+00 -.578E-01 -.186E-03 -.308E-03 -.186E-03
-.124E+02 0.189E-11 -.279E+02 0.125E+02 -.754E-14 0.281E+02 -.718E-01 0.000E+00 -.188E+00 0.102E-03 -.102E-13 -.181E-03
0.124E+02 0.129E-11 -.279E+02 -.125E+02 -.277E-13 0.281E+02 0.718E-01 -.271E-19 -.188E+00 -.102E-03 -.495E-13 -.181E-03
0.124E+02 -.266E-12 0.279E+02 -.125E+02 -.203E-13 -.281E+02 0.718E-01 0.000E+00 0.188E+00 -.102E-03 -.450E-13 0.181E-03
-.124E+02 -.588E-12 0.279E+02 0.125E+02 -.568E-13 -.281E+02 -.718E-01 0.271E-19 0.188E+00 0.102E-03 -.842E-14 0.181E-03
0.313E-12 0.141E-12 -.434E-11 -.107E-13 0.853E-13 -.107E-13 0.000E+00 0.000E+00 0.000E+00 -.131E-12 0.381E-13 -.227E-13
0.179E-12 0.151E-13 0.288E-12 -.107E-13 0.000E+00 0.511E-14 0.000E+00 0.000E+00 0.000E+00 -.107E-12 0.293E-13 -.150E-12
0.207E-12 0.321E-12 0.315E-12 -.711E-14 0.853E-13 -.633E-13 0.000E+00 0.000E+00 0.000E+00 -.804E-13 0.679E-13 -.192E-12
0.371E-12 -.202E-12 -.146E-11 0.124E-13 0.000E+00 0.293E-13 0.000E+00 0.000E+00 0.000E+00 -.920E-13 0.785E-13 0.276E-13
0.315E+02 0.374E-14 0.106E+02 -.311E+02 -.181E-13 -.105E+02 -.432E+00 0.000E+00 -.440E-01 -.448E-04 0.304E-13 -.173E-03
-.315E+02 0.139E-11 -.106E+02 0.311E+02 0.471E-13 0.105E+02 0.432E+00 0.000E+00 0.440E-01 0.448E-04 -.371E-13 0.173E-03
0.315E+02 -.114E-11 -.106E+02 -.311E+02 0.401E-13 0.105E+02 -.432E+00 0.271E-19 0.440E-01 -.448E-04 0.327E-13 0.173E-03
-.315E+02 0.978E-12 0.106E+02 0.311E+02 -.123E-13 -.105E+02 0.432E+00 -.271E-19 -.440E-01 0.448E-04 -.279E-13 -.173E-03
-----------------------------------------------------------------------------------------------
0.136E-10 0.637E-11 -.970E-11 -.107E-13 0.840E-14 -.355E-14 0.000E+00 0.278E-16 -.555E-16 -.379E-12 0.193E-12 -.366E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.52819 5.34850 5.55307 -0.012374 0.010284 0.010046
2.05518 4.69286 2.02397 0.012374 -0.010284 0.010046
5.63855 0.32782 1.50512 0.012374 0.010284 -0.010046
5.11156 9.71354 5.03421 -0.012374 -0.010284 -0.010046
5.63855 4.69286 1.50512 0.012374 -0.010284 -0.010046
5.11156 5.34850 5.03421 -0.012374 0.010284 -0.010046
1.52819 9.71354 5.55307 -0.012374 -0.010284 0.010046
2.05518 0.32782 2.02397 0.012374 0.010284 0.010046
7.12356 2.51034 3.96337 0.000047 0.000000 0.017838
3.62655 7.53102 0.43427 -0.000047 0.000000 0.017838
0.04318 7.53102 3.09482 -0.000047 0.000000 -0.017838
3.54019 2.51034 6.62391 0.000047 0.000000 -0.017838
3.58337 0.00000 0.00000 0.000000 0.000000 -0.000000
0.00000 0.00000 3.52909 0.000000 0.000000 -0.000000
0.00000 5.02068 3.52909 0.000000 0.000000 -0.000000
3.58337 5.02068 0.00000 0.000000 0.000000 -0.000000
0.33823 2.51034 0.06761 -0.004442 0.000000 0.014689
6.82851 7.53102 6.99058 0.004442 0.000000 -0.014689
3.92160 2.51034 3.46149 -0.004442 0.000000 -0.014689
3.24514 7.53102 3.59670 0.004442 0.000000 0.014689
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7801666784 eV
energy without entropy= -127.7801666784 energy(sigma->0) = -127.78016668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -647.11242904 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.49530357 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.16442868 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55012932 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84223725 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88890238 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89659886 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89953602 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90009268 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90020724 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90018669 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90019479 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90018713 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90019708 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90018544 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90019341 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90018657 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90019362 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.62108785 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.93665700 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.65059800 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.00711172 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27739908 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.31761605 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32515044 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32646843 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32676348 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32683349 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32685890 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32686377 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32687297 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32686685 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32686918 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32686955 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32687053 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32686866 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.32175506 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.86632862 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.53970754 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.84820846 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12685863 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.16511122 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18021671 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18126354 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18190222 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18195488 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18206182 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18205579 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18207019 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18205831 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18209144 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18206788 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18210213 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18205431 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.95855930
---------------------------------------------------
free energy TOTEN = -11.95855930 eV
energy without entropy = -11.95855930
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.51834403
---------------------------------------------------
free energy TOTEN = -13.51834403 eV
energy without entropy = -13.51834403
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.57438946
---------------------------------------------------
free energy TOTEN = -13.57438946 eV
energy without entropy = -13.57438946
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58161766
---------------------------------------------------
free energy TOTEN = -13.58161766 eV
energy without entropy = -13.58161766
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58267062
---------------------------------------------------
free energy TOTEN = -13.58267062 eV
energy without entropy = -13.58267062
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58282830
---------------------------------------------------
free energy TOTEN = -13.58282830 eV
energy without entropy = -13.58282830
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58285781
---------------------------------------------------
free energy TOTEN = -13.58285781 eV
energy without entropy = -13.58285781
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58286358
---------------------------------------------------
free energy TOTEN = -13.58286358 eV
energy without entropy = -13.58286358
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58286530
---------------------------------------------------
free energy TOTEN = -13.58286530 eV
energy without entropy = -13.58286530
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.58286572
---------------------------------------------------
free energy TOTEN = -13.58286572 eV
energy without entropy = -13.58286572
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 27.166 -0.138 -1.705
dielectric tensor component 1 : 10.678 -0.049 -0.607
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.94380325
---------------------------------------------------
free energy TOTEN = -11.94380325 eV
energy without entropy = -11.94380325
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.21418834
---------------------------------------------------
free energy TOTEN = -13.21418834 eV
energy without entropy = -13.21418834
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26027434
---------------------------------------------------
free energy TOTEN = -13.26027434 eV
energy without entropy = -13.26027434
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26671692
---------------------------------------------------
free energy TOTEN = -13.26671692 eV
energy without entropy = -13.26671692
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26761324
---------------------------------------------------
free energy TOTEN = -13.26761324 eV
energy without entropy = -13.26761324
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26776234
---------------------------------------------------
free energy TOTEN = -13.26776234 eV
energy without entropy = -13.26776234
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26779228
---------------------------------------------------
free energy TOTEN = -13.26779228 eV
energy without entropy = -13.26779228
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26779938
---------------------------------------------------
free energy TOTEN = -13.26779938 eV
energy without entropy = -13.26779938
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26780137
---------------------------------------------------
free energy TOTEN = -13.26780137 eV
energy without entropy = -13.26780137
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26780197
---------------------------------------------------
free energy TOTEN = -13.26780197 eV
energy without entropy = -13.26780197
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26780214
---------------------------------------------------
free energy TOTEN = -13.26780214 eV
energy without entropy = -13.26780214
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26780221
---------------------------------------------------
free energy TOTEN = -13.26780221 eV
energy without entropy = -13.26780221
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26780223
---------------------------------------------------
free energy TOTEN = -13.26780223 eV
energy without entropy = -13.26780223
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.26780224
---------------------------------------------------
free energy TOTEN = -13.26780224 eV
energy without entropy = -13.26780224
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.138 26.536 -0.180
dielectric tensor component 2 : -0.049 10.453 -0.064
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60419128
---------------------------------------------------
free energy TOTEN = -11.60419128 eV
energy without entropy = -11.60419128
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.14377938
---------------------------------------------------
free energy TOTEN = -13.14377938 eV
energy without entropy = -13.14377938
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19625635
---------------------------------------------------
free energy TOTEN = -13.19625635 eV
energy without entropy = -13.19625635
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20280238
---------------------------------------------------
free energy TOTEN = -13.20280238 eV
energy without entropy = -13.20280238
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20377811
---------------------------------------------------
free energy TOTEN = -13.20377811 eV
energy without entropy = -13.20377811
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20392731
---------------------------------------------------
free energy TOTEN = -13.20392731 eV
energy without entropy = -13.20392731
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20395446
---------------------------------------------------
free energy TOTEN = -13.20395446 eV
energy without entropy = -13.20395446
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20396067
---------------------------------------------------
free energy TOTEN = -13.20396067 eV
energy without entropy = -13.20396067
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20396226
---------------------------------------------------
free energy TOTEN = -13.20396226 eV
energy without entropy = -13.20396226
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20396272
---------------------------------------------------
free energy TOTEN = -13.20396272 eV
energy without entropy = -13.20396272
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -1.705 -0.180 26.408
dielectric tensor component 3 : -0.607 -0.064 10.408
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.677861 0.000000 -0.000000
0.000000 10.453387 0.000000
0.000000 0.000000 10.407885
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.95855930
---------------------------------------------------
free energy TOTEN = -11.95855930 eV
energy without entropy = -11.95855930
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60345E+00 rms(broyden)= 0.60314E+00
rms(prec ) = 0.79094E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.51834403
---------------------------------------------------
free energy TOTEN = -13.51834403 eV
energy without entropy = -13.51834403
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30183E+00 rms(broyden)= 0.30180E+00
rms(prec ) = 0.37869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
1.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34714798
-V(xc)+E(xc) XCENC = 0.24970643
PAW double counting = 1.41155417 -1.41206663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.55003385
---------------------------------------------------
free energy TOTEN = -12.64798785 eV
energy without entropy = -12.64798785
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10328E+00 rms(broyden)= 0.10321E+00
rms(prec ) = 0.12170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
1.5961 2.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.08180085
-V(xc)+E(xc) XCENC = 0.92412831
PAW double counting = 4.64742256 -4.64513832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13629461
---------------------------------------------------
free energy TOTEN = -12.29168291 eV
energy without entropy = -12.29168291
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22892E-01 rms(broyden)= 0.22847E-01
rms(prec ) = 0.27117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
0.9993 1.7388 2.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.24678695
-V(xc)+E(xc) XCENC = 1.30234961
PAW double counting = 5.75597381 -5.75022101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.24203667
---------------------------------------------------
free energy TOTEN = -12.18072122 eV
energy without entropy = -12.18072122
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12919E-01 rms(broyden)= 0.12875E-01
rms(prec ) = 0.14768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
2.7053 0.9841 1.8306 1.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27759666
-V(xc)+E(xc) XCENC = 1.34657618
PAW double counting = 5.57963161 -5.57394349
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.24426365
---------------------------------------------------
free energy TOTEN = -12.16959601 eV
energy without entropy = -12.16959601
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59069E-02 rms(broyden)= 0.58834E-02
rms(prec ) = 0.61638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
2.6290 2.5207 1.5016 1.2193 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30714329
-V(xc)+E(xc) XCENC = 1.40561547
PAW double counting = 5.47391288 -5.46807501
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25618929
---------------------------------------------------
free energy TOTEN = -12.15187925 eV
energy without entropy = -12.15187925
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13095E-02 rms(broyden)= 0.12838E-02
rms(prec ) = 0.14660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
2.9835 2.3661 1.5855 1.5855 1.0281 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30989289
-V(xc)+E(xc) XCENC = 1.41114132
PAW double counting = 5.35159240 -5.34589225
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25914034
---------------------------------------------------
free energy TOTEN = -12.15219175 eV
energy without entropy = -12.15219175
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52510E-03 rms(broyden)= 0.51388E-03
rms(prec ) = 0.57240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
3.2934 2.6793 1.7888 1.3560 1.3560 0.9796 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31235783
-V(xc)+E(xc) XCENC = 1.41572174
PAW double counting = 5.34103966 -5.33535435
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25903929
---------------------------------------------------
free energy TOTEN = -12.14999007 eV
energy without entropy = -12.14999007
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64299E-03 rms(broyden)= 0.64100E-03
rms(prec ) = 0.67983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
3.1169 2.6347 2.1524 1.4835 1.4835 1.0386 0.9458 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31281956
-V(xc)+E(xc) XCENC = 1.41621064
PAW double counting = 5.32688434 -5.32122440
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25944352
---------------------------------------------------
free energy TOTEN = -12.15039250 eV
energy without entropy = -12.15039250
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18779E-03 rms(broyden)= 0.18587E-03
rms(prec ) = 0.19900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
3.4477 2.7236 2.2629 1.5411 1.5411 1.0704 0.9727 0.7511 0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31255333
-V(xc)+E(xc) XCENC = 1.41599107
PAW double counting = 5.33709697 -5.33142757
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25931054
---------------------------------------------------
free energy TOTEN = -12.15020340 eV
energy without entropy = -12.15020340
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19013E-03 rms(broyden)= 0.18978E-03
rms(prec ) = 0.19641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
3.6409 2.8316 2.5388 1.6660 1.6660 1.2231 1.0941 0.9569 0.8890 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31256447
-V(xc)+E(xc) XCENC = 1.41613381
PAW double counting = 5.33789815 -5.33222986
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25924863
---------------------------------------------------
free energy TOTEN = -12.15001101 eV
energy without entropy = -12.15001101
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29173E-04 rms(broyden)= 0.28573E-04
rms(prec ) = 0.32045E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
3.2047 2.7817 2.7817 1.8064 1.8064 1.4588 1.1657 1.0022 1.0022 0.8189
0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31249766
-V(xc)+E(xc) XCENC = 1.41605864
PAW double counting = 5.34198091 -5.33631085
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25951909
---------------------------------------------------
free energy TOTEN = -12.15028805 eV
energy without entropy = -12.15028805
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33349E-04 rms(broyden)= 0.33219E-04
rms(prec ) = 0.34543E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
3.7231 2.9491 2.6418 2.1667 1.7195 1.3912 1.2499 1.0018 1.0018 0.8038
0.6952 0.6177
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31246642
-V(xc)+E(xc) XCENC = 1.41603450
PAW double counting = 5.34253722 -5.33686686
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25896405
---------------------------------------------------
free energy TOTEN = -12.14972561 eV
energy without entropy = -12.14972561
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10558E-04 rms(broyden)= 0.10469E-04
rms(prec ) = 0.11315E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
3.8153 3.0170 2.6319 2.2266 1.6222 1.6222 1.1859 1.1859 1.0475 0.8382
0.8382 0.7741 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31246661
-V(xc)+E(xc) XCENC = 1.41604451
PAW double counting = 5.34302285 -5.33735275
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25942041
---------------------------------------------------
free energy TOTEN = -12.15017240 eV
energy without entropy = -12.15017240
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44577E-05 rms(broyden)= 0.44182E-05
rms(prec ) = 0.50556E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
3.7813 3.0801 2.6858 2.3297 1.7467 1.6906 1.2698 1.2698 0.9750 0.9750
0.9102 0.8569 0.6627 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31245980
-V(xc)+E(xc) XCENC = 1.41604432
PAW double counting = 5.34310626 -5.33743624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25921746
---------------------------------------------------
free energy TOTEN = -12.14996292 eV
energy without entropy = -12.14996292
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36290E-05 rms(broyden)= 0.36215E-05
rms(prec ) = 0.39806E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
3.9814 3.0645 2.7556 2.4036 2.0006 1.7099 1.3502 1.3502 1.0001 1.0001
0.8632 0.8632 0.6710 0.5623 0.5143
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31246086
-V(xc)+E(xc) XCENC = 1.41604487
PAW double counting = 5.34310588 -5.33743594
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.26002119
---------------------------------------------------
free energy TOTEN = -12.15076726 eV
energy without entropy = -12.15076726
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12994E-05 rms(broyden)= 0.12928E-05
rms(prec ) = 0.15595E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
3.8872 3.1012 2.7502 2.3383 2.3383 1.6607 1.4133 1.4133 1.0393 0.9945
0.9945 0.7785 0.7809 0.7809 0.5763 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31246169
-V(xc)+E(xc) XCENC = 1.41604657
PAW double counting = 5.34311182 -5.33744194
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25880567
---------------------------------------------------
free energy TOTEN = -12.14955090 eV
energy without entropy = -12.14955090
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14776E-05 rms(broyden)= 0.14752E-05
rms(prec ) = 0.15783E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
3.9894 3.1823 2.8627 2.3787 2.3787 1.6761 1.4469 1.4469 0.9666 0.9666
1.0501 0.9620 0.8204 0.8204 0.6524 0.5260 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31246285
-V(xc)+E(xc) XCENC = 1.41604700
PAW double counting = 5.34309614 -5.33742628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.26077976
---------------------------------------------------
free energy TOTEN = -12.15152574 eV
energy without entropy = -12.15152574
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98985E-06 rms(broyden)= 0.98779E-06
rms(prec ) = 0.10444E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
3.9834 3.2229 2.8990 2.4394 2.3086 1.7045 1.4892 1.4892 1.0390 1.0390
1.0697 0.9694 0.8396 0.8396 0.6663 0.5395 0.4674 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31246321
-V(xc)+E(xc) XCENC = 1.41604747
PAW double counting = 5.34309518 -5.33742532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.25865535
---------------------------------------------------
free energy TOTEN = -12.14940123 eV
energy without entropy = -12.14940123
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.378 -0.134 -1.634
dielectric tensor component 1 : 10.041 -0.048 -0.582
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.01065 0.00000 0.00000 ( 0.00001 0.00000 0.00000)
0.00000 0.00569 0.00000 ( 0.00000 0.00002 0.00000)
0.00000 0.00000 0.00177 ( 0.00000 0.00000 0.00021)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00034 0.00000 0.00000
0.00000 0.00018 0.00000
0.00000 0.00000 0.00006
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.52819 5.34850 5.55307 -4.43230 0.03931 -2.14318 ( 0.82167 6.00000)
2.05518 4.69286 2.02397 -4.43299 0.04020 2.14282 ( 0.82167 6.00000)
5.63855 0.32782 1.50512 -4.43299 -0.04020 -2.14282 ( 0.82167 6.00000)
5.11156 9.71354 5.03421 -4.43230 -0.03931 2.14318 ( 0.82167 6.00000)
5.63855 4.69286 1.50512 -4.43299 0.04020 -2.14282 ( 0.82167 6.00000)
5.11156 5.34850 5.03421 -4.43230 0.03931 2.14318 ( 0.82167 6.00000)
1.52819 9.71354 5.55307 -4.43230 -0.03931 -2.14318 ( 0.82167 6.00000)
2.05518 0.32782 2.02397 -4.43299 -0.04020 2.14282 ( 0.82167 6.00000)
7.12356 2.51034 3.96337 -1.98906 0.00000 -0.19182 ( 0.82239 6.00000)
3.62655 7.53102 0.43427 -1.98916 0.00000 0.19148 ( 0.82239 6.00000)
0.04318 7.53102 3.09482 -1.98916 0.00000 -0.19148 ( 0.82239 6.00000)
3.54019 2.51034 6.62391 -1.98906 0.00000 0.19182 ( 0.82239 6.00000)
3.58337 0.00000 0.00000 8.10713 -0.03933 -0.64064 ( -0.29084 12.00000)
0.00000 0.00000 3.52909 8.10713 -0.03933 0.64064 ( -0.29084 12.00000)
0.00000 5.02068 3.52909 8.10713 0.03933 0.64064 ( -0.29084 12.00000)
3.58337 5.02068 0.00000 8.10713 0.03933 -0.64064 ( -0.29084 12.00000)
0.33823 2.51034 0.06761 2.70595 0.00000 -0.19537 ( 1.67139 10.00000)
6.82851 7.53102 6.99058 2.70638 0.00000 -0.19462 ( 1.67139 10.00000)
3.92160 2.51034 3.46149 2.70595 0.00000 0.19537 ( 1.67139 10.00000)
3.24514 7.53102 3.59670 2.70638 0.00000 0.19462 ( 1.67139 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.16440 -0.00000 -0.00000
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.94380325
---------------------------------------------------
free energy TOTEN = -11.94380325 eV
energy without entropy = -11.94380325
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60239E+00 rms(broyden)= 0.60183E+00
rms(prec ) = 0.79351E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.21418834
---------------------------------------------------
free energy TOTEN = -13.21418834 eV
energy without entropy = -13.21418834
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30209E+00 rms(broyden)= 0.30200E+00
rms(prec ) = 0.37866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
1.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35060291
-V(xc)+E(xc) XCENC = 0.24898664
PAW double counting = 1.38888914 -1.38947081
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.21535040
---------------------------------------------------
free energy TOTEN = -12.31754833 eV
energy without entropy = -12.31754833
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10450E+00 rms(broyden)= 0.10440E+00
rms(prec ) = 0.12302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
1.5439 2.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07119852
-V(xc)+E(xc) XCENC = 0.90697890
PAW double counting = 4.64468435 -4.64249397
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81703976
---------------------------------------------------
free energy TOTEN = -11.97906899 eV
energy without entropy = -11.97906899
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27457E-01 rms(broyden)= 0.27382E-01
rms(prec ) = 0.32280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
1.1151 1.7534 2.1137
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22659785
-V(xc)+E(xc) XCENC = 1.24963215
PAW double counting = 5.72285350 -5.71757702
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90816949
---------------------------------------------------
free energy TOTEN = -11.87985871 eV
energy without entropy = -11.87985871
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14079E-01 rms(broyden)= 0.14016E-01
rms(prec ) = 0.15886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
2.6880 1.0842 1.3735 1.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27246333
-V(xc)+E(xc) XCENC = 1.32896286
PAW double counting = 5.58805002 -5.58252172
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.91999554
---------------------------------------------------
free energy TOTEN = -11.85796771 eV
energy without entropy = -11.85796771
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60597E-02 rms(broyden)= 0.60293E-02
rms(prec ) = 0.63472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
2.5860 2.5860 1.5226 1.1456 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30209459
-V(xc)+E(xc) XCENC = 1.39087861
PAW double counting = 5.43558852 -5.42987555
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93485194
---------------------------------------------------
free energy TOTEN = -11.84035495 eV
energy without entropy = -11.84035495
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13973E-02 rms(broyden)= 0.13617E-02
rms(prec ) = 0.15820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
3.0057 2.3617 1.6464 1.4887 1.0551 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30639195
-V(xc)+E(xc) XCENC = 1.39701385
PAW double counting = 5.30442188 -5.29883974
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93517736
---------------------------------------------------
free energy TOTEN = -11.83897332 eV
energy without entropy = -11.83897332
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53883E-03 rms(broyden)= 0.52333E-03
rms(prec ) = 0.58283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
3.2955 2.6670 1.8126 1.3499 1.3499 0.9578 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30872117
-V(xc)+E(xc) XCENC = 1.40176217
PAW double counting = 5.29544310 -5.28986433
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93619669
---------------------------------------------------
free energy TOTEN = -11.83757691 eV
energy without entropy = -11.83757691
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.77824E-03 rms(broyden)= 0.77569E-03
rms(prec ) = 0.82753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
3.1509 2.6485 2.1985 1.4958 1.4958 1.0539 0.9537 0.7057
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30925176
-V(xc)+E(xc) XCENC = 1.40224084
PAW double counting = 5.28089782 -5.27534193
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93602655
---------------------------------------------------
free energy TOTEN = -11.83748159 eV
energy without entropy = -11.83748159
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21906E-03 rms(broyden)= 0.21689E-03
rms(prec ) = 0.23399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
3.4887 2.7223 2.3278 1.5573 1.5140 1.0540 0.9817 0.7447 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891572
-V(xc)+E(xc) XCENC = 1.40203424
PAW double counting = 5.29290855 -5.28734244
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93621835
---------------------------------------------------
free energy TOTEN = -11.83753372 eV
energy without entropy = -11.83753372
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21536E-03 rms(broyden)= 0.21490E-03
rms(prec ) = 0.22384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
3.7784 2.8298 2.4710 1.6782 1.6782 1.1621 1.1621 0.9142 0.9142 0.6519
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891063
-V(xc)+E(xc) XCENC = 1.40217434
PAW double counting = 5.29429375 -5.28872748
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93632926
---------------------------------------------------
free energy TOTEN = -11.83749928 eV
energy without entropy = -11.83749928
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39608E-04 rms(broyden)= 0.38961E-04
rms(prec ) = 0.45352E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
3.1952 2.8255 2.8255 1.9212 1.7466 1.4698 1.1901 1.0095 1.0095 0.8264
0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30884015
-V(xc)+E(xc) XCENC = 1.40210559
PAW double counting = 5.29863569 -5.29306799
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93634860
---------------------------------------------------
free energy TOTEN = -11.83751547 eV
energy without entropy = -11.83751547
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34688E-04 rms(broyden)= 0.34504E-04
rms(prec ) = 0.36030E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
3.3010 2.8301 2.8301 2.0615 1.7278 1.4416 1.2163 1.0082 1.0082 0.8231
0.6433 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878175
-V(xc)+E(xc) XCENC = 1.40205586
PAW double counting = 5.29962585 -5.29405754
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93637169
---------------------------------------------------
free energy TOTEN = -11.83752926 eV
energy without entropy = -11.83752926
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22955E-04 rms(broyden)= 0.22885E-04
rms(prec ) = 0.24337E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
3.5962 3.0826 2.6465 2.1863 1.6102 1.5760 1.1612 1.0891 1.0160 0.7977
0.6068 0.6635 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878392
-V(xc)+E(xc) XCENC = 1.40206237
PAW double counting = 5.29984322 -5.29427507
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93637379
---------------------------------------------------
free energy TOTEN = -11.83752720 eV
energy without entropy = -11.83752720
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11925E-04 rms(broyden)= 0.11900E-04
rms(prec ) = 0.12682E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
4.0241 3.0863 2.6955 2.3338 1.7295 1.7295 1.2672 1.2672 0.9662 0.9662
0.8749 0.8749 0.6501 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30877607
-V(xc)+E(xc) XCENC = 1.40206466
PAW double counting = 5.30008205 -5.29451412
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638388
---------------------------------------------------
free energy TOTEN = -11.83752737 eV
energy without entropy = -11.83752737
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39577E-05 rms(broyden)= 0.39432E-05
rms(prec ) = 0.49137E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
3.7530 2.9994 2.6864 2.2772 2.2772 1.5675 1.3727 1.3727 1.0302 0.9800
0.9800 0.8099 0.8099 0.6792 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30877603
-V(xc)+E(xc) XCENC = 1.40207171
PAW double counting = 5.30020774 -5.29464005
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638899
---------------------------------------------------
free energy TOTEN = -11.83752561 eV
energy without entropy = -11.83752561
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49744E-05 rms(broyden)= 0.49717E-05
rms(prec ) = 0.51342E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6077
4.0425 3.1002 2.8276 2.2877 2.2877 1.7040 1.4147 1.4147 0.8842 0.8842
1.0693 0.9444 0.9444 0.8460 0.6462 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878164
-V(xc)+E(xc) XCENC = 1.40207355
PAW double counting = 5.30011926 -5.29455159
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638422
---------------------------------------------------
free energy TOTEN = -11.83752463 eV
energy without entropy = -11.83752463
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26043E-05 rms(broyden)= 0.26026E-05
rms(prec ) = 0.27777E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
4.1160 3.1149 2.8689 2.3344 2.3344 1.7336 1.4306 1.4306 0.9980 0.9980
1.0684 0.8969 0.8922 0.8922 0.6373 0.5407 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878225
-V(xc)+E(xc) XCENC = 1.40207490
PAW double counting = 5.30016736 -5.29459973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638448
---------------------------------------------------
free energy TOTEN = -11.83752420 eV
energy without entropy = -11.83752420
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29756E-05 rms(broyden)= 0.29751E-05
rms(prec ) = 0.30667E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
4.0120 3.0610 2.8738 2.3674 2.3674 1.8207 1.5281 1.5281 1.0811 1.0811
1.0490 0.8402 0.8402 0.8706 0.8706 0.6753 0.4575 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878322
-V(xc)+E(xc) XCENC = 1.40207547
PAW double counting = 5.30016935 -5.29460171
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638380
---------------------------------------------------
free energy TOTEN = -11.83752390 eV
energy without entropy = -11.83752390
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23691E-05 rms(broyden)= 0.23688E-05
rms(prec ) = 0.24187E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.9981 3.0884 2.8633 2.3577 2.3577 1.8397 1.5240 1.5240 1.1873 1.1873
1.0601 0.9135 0.9135 0.8012 0.7694 0.7694 0.6199 0.4236 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878375
-V(xc)+E(xc) XCENC = 1.40207548
PAW double counting = 5.30016598 -5.29459835
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638327
---------------------------------------------------
free energy TOTEN = -11.83752392 eV
energy without entropy = -11.83752392
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27276E-05 rms(broyden)= 0.27276E-05
rms(prec ) = 0.27745E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
4.0399 3.0903 2.8754 2.3913 2.3913 1.8382 1.5221 1.5221 1.2224 1.2224
1.0677 0.9068 0.9068 0.7901 0.7735 0.7735 0.5963 0.4386 0.4386 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878380
-V(xc)+E(xc) XCENC = 1.40207549
PAW double counting = 5.30017059 -5.29460295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638319
---------------------------------------------------
free energy TOTEN = -11.83752385 eV
energy without entropy = -11.83752385
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21618E-05 rms(broyden)= 0.21618E-05
rms(prec ) = 0.22052E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
4.0469 3.0841 2.8821 2.3936 2.3936 1.8368 1.5115 1.5115 1.2196 1.2196
1.0724 0.8992 0.8992 0.7931 0.7452 0.7452 0.5418 0.4747 0.4747 0.1662
0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878391
-V(xc)+E(xc) XCENC = 1.40207561
PAW double counting = 5.30017501 -5.29460736
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638320
---------------------------------------------------
free energy TOTEN = -11.83752384 eV
energy without entropy = -11.83752384
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25285E-05 rms(broyden)= 0.25285E-05
rms(prec ) = 0.25706E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
4.0388 3.0802 2.8602 2.3800 2.3800 1.8514 1.5207 1.5207 1.1625 1.1625
1.0729 0.9061 0.9061 0.7685 0.7685 0.7486 0.5539 0.5156 0.5156 0.4094
0.1213 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878393
-V(xc)+E(xc) XCENC = 1.40207563
PAW double counting = 5.30017678 -5.29460914
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638313
---------------------------------------------------
free energy TOTEN = -11.83752379 eV
energy without entropy = -11.83752379
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20675E-05 rms(broyden)= 0.20675E-05
rms(prec ) = 0.21041E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
4.0413 3.0746 2.8490 2.3669 2.3669 1.8639 1.5173 1.5173 1.1653 1.1653
1.0760 0.9141 0.9141 0.7767 0.7767 0.7403 0.5394 0.5394 0.5453 0.3953
0.1069 0.3075 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878391
-V(xc)+E(xc) XCENC = 1.40207561
PAW double counting = 5.30017712 -5.29460948
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638320
---------------------------------------------------
free energy TOTEN = -11.83752386 eV
energy without entropy = -11.83752386
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26045E-05 rms(broyden)= 0.26045E-05
rms(prec ) = 0.26446E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
4.0391 3.0820 2.8487 2.3601 2.3601 1.8612 1.5143 1.5143 1.1727 1.1727
1.0739 0.9122 0.9122 0.7692 0.7692 0.7524 0.5598 0.5598 0.5621 0.0947
0.4088 0.0988 0.1960 0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878390
-V(xc)+E(xc) XCENC = 1.40207562
PAW double counting = 5.30017773 -5.29461010
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638314
---------------------------------------------------
free energy TOTEN = -11.83752379 eV
energy without entropy = -11.83752379
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21341E-05 rms(broyden)= 0.21341E-05
rms(prec ) = 0.21722E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
4.0339 3.0810 2.8455 2.3662 2.3662 1.8625 1.5158 1.5158 1.1935 1.1935
1.0756 0.9202 0.9202 0.7787 0.7787 0.7579 0.5819 0.5326 0.5326 0.2508
0.4107 0.3342 0.1138 0.1480 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878389
-V(xc)+E(xc) XCENC = 1.40207559
PAW double counting = 5.30017742 -5.29460977
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638319
---------------------------------------------------
free energy TOTEN = -11.83752385 eV
energy without entropy = -11.83752385
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26556E-05 rms(broyden)= 0.26556E-05
rms(prec ) = 0.26957E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
4.0344 3.0910 2.8442 2.3604 2.3604 1.8502 1.5053 1.5053 1.2135 1.2135
1.0732 0.9199 0.9199 0.7773 0.7727 0.7727 0.5979 0.5284 0.5284 0.2248
0.2248 0.4145 0.3461 0.1503 0.1503 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878390
-V(xc)+E(xc) XCENC = 1.40207559
PAW double counting = 5.30017763 -5.29460999
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638313
---------------------------------------------------
free energy TOTEN = -11.83752379 eV
energy without entropy = -11.83752379
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21274E-05 rms(broyden)= 0.21273E-05
rms(prec ) = 0.21666E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
4.0421 3.0912 2.8469 2.3805 2.3805 1.8500 1.5204 1.5204 1.1825 1.1825
1.0652 0.9017 0.9017 0.7822 0.7822 0.7421 0.2860 0.5400 0.5400 0.5527
0.2956 0.2956 0.3979 0.3782 0.1649 0.1649 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878390
-V(xc)+E(xc) XCENC = 1.40207558
PAW double counting = 5.30017771 -5.29461006
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638318
---------------------------------------------------
free energy TOTEN = -11.83752384 eV
energy without entropy = -11.83752384
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26567E-05 rms(broyden)= 0.26567E-05
rms(prec ) = 0.26983E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
4.0441 3.0932 2.8407 2.3755 2.3755 1.8516 1.5172 1.5172 1.1974 1.1974
1.0654 0.9028 0.9028 0.7820 0.7820 0.7422 0.2713 0.5304 0.4904 0.4904
0.3179 0.3179 0.0959 0.4022 0.4022 0.1732 0.1732 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878389
-V(xc)+E(xc) XCENC = 1.40207557
PAW double counting = 5.30017729 -5.29460964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638312
---------------------------------------------------
free energy TOTEN = -11.83752379 eV
energy without entropy = -11.83752379
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21475E-05 rms(broyden)= 0.21475E-05
rms(prec ) = 0.21896E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
4.0426 3.0936 2.8424 2.3754 2.3754 1.8518 1.5167 1.5167 1.2036 1.2036
1.0659 0.9041 0.9041 0.7787 0.7787 0.7463 0.2861 0.5364 0.4946 0.4946
0.3292 0.3292 0.3980 0.3980 0.0948 0.1704 0.1704 0.0501 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878389
-V(xc)+E(xc) XCENC = 1.40207557
PAW double counting = 5.30017744 -5.29460979
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638317
---------------------------------------------------
free energy TOTEN = -11.83752385 eV
energy without entropy = -11.83752385
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26399E-05 rms(broyden)= 0.26399E-05
rms(prec ) = 0.26814E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
4.0439 3.0937 2.8426 2.3763 2.3763 1.8516 1.5163 1.5163 1.2019 1.2019
1.0661 0.9031 0.9031 0.7785 0.7785 0.7461 0.2883 0.5348 0.4971 0.4971
0.3297 0.3297 0.3992 0.3992 0.1026 0.0489 0.0489 0.1709 0.1709 0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878389
-V(xc)+E(xc) XCENC = 1.40207556
PAW double counting = 5.30017765 -5.29461000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638313
---------------------------------------------------
free energy TOTEN = -11.83752381 eV
energy without entropy = -11.83752381
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21815E-05 rms(broyden)= 0.21815E-05
rms(prec ) = 0.22205E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
4.0227 3.0948 2.8096 2.3293 2.3293 1.8459 1.4958 1.4958 1.2944 1.2944
1.0538 0.9210 0.9210 0.7849 0.7849 0.7609 0.3194 0.3194 0.5722 0.5260
0.5260 0.3651 0.3651 0.4140 0.0982 0.0033 0.3231 0.1618 0.1618 0.1733
0.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878389
-V(xc)+E(xc) XCENC = 1.40207556
PAW double counting = 5.30017801 -5.29461038
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638317
---------------------------------------------------
free energy TOTEN = -11.83752386 eV
energy without entropy = -11.83752386
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25340E-05 rms(broyden)= 0.25340E-05
rms(prec ) = 0.25754E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
4.0226 3.0950 2.8096 2.3298 2.3298 1.8456 1.4952 1.4952 1.2974 1.2974
1.0543 0.9209 0.9209 0.7853 0.7853 0.7607 0.3156 0.3156 0.5724 0.5263
0.5263 0.3635 0.3635 0.4142 0.0987 0.3215 0.0108 0.0036 0.1620 0.1620
0.1750 0.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878386
-V(xc)+E(xc) XCENC = 1.40207553
PAW double counting = 5.30017857 -5.29461091
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638313
---------------------------------------------------
free energy TOTEN = -11.83752381 eV
energy without entropy = -11.83752381
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21110E-05 rms(broyden)= 0.21109E-05
rms(prec ) = 0.21502E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
4.0254 3.0898 2.8104 2.3314 2.3314 1.8464 1.4944 1.4944 1.2959 1.2959
1.0539 0.9220 0.9220 0.7906 0.7906 0.7450 0.5632 0.5632 0.5544 0.3433
0.3433 0.3604 0.3604 0.4118 0.3210 0.0982 0.1580 0.1580 0.0035 0.1353
0.1101 0.0906 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878386
-V(xc)+E(xc) XCENC = 1.40207553
PAW double counting = 5.30017840 -5.29461075
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638317
---------------------------------------------------
free energy TOTEN = -11.83752386 eV
energy without entropy = -11.83752386
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24692E-05 rms(broyden)= 0.24691E-05
rms(prec ) = 0.25106E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
4.0108 3.0917 2.8111 2.3677 2.3677 1.8223 1.5038 1.5038 1.2005 1.2005
1.0533 0.9021 0.9021 0.8285 0.8285 0.6977 0.6977 0.6947 0.2975 0.3238
0.3238 0.4121 0.4121 0.5122 0.4163 0.0971 0.0035 0.0288 0.2846 0.1620
0.1620 0.2043 0.2043 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878387
-V(xc)+E(xc) XCENC = 1.40207555
PAW double counting = 5.30017884 -5.29461119
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638312
---------------------------------------------------
free energy TOTEN = -11.83752380 eV
energy without entropy = -11.83752380
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21286E-05 rms(broyden)= 0.21286E-05
rms(prec ) = 0.21685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
4.0148 3.1012 2.8124 2.3573 2.3573 1.8208 1.4864 1.4864 1.2741 1.2741
1.0531 0.9022 0.9022 0.8187 0.8187 0.7107 0.6668 0.6668 0.5398 0.3048
0.3159 0.3159 0.3913 0.3913 0.1983 0.4201 0.0969 0.0035 0.0286 0.1627
0.1627 0.1134 0.2253 0.2253 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878387
-V(xc)+E(xc) XCENC = 1.40207553
PAW double counting = 5.30017822 -5.29461056
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638317
---------------------------------------------------
free energy TOTEN = -11.83752385 eV
energy without entropy = -11.83752385
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25291E-05 rms(broyden)= 0.25291E-05
rms(prec ) = 0.25699E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9096
4.0154 3.1014 2.8120 2.3581 2.3581 1.8200 1.4849 1.4849 1.2772 1.2772
1.0536 0.9022 0.9022 0.8181 0.8181 0.7114 0.6666 0.6666 0.5402 0.3110
0.3206 0.3206 0.3923 0.3923 0.4199 0.2038 0.0969 0.2774 0.2230 0.2230
0.1626 0.1626 0.0035 0.0254 0.0289 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878388
-V(xc)+E(xc) XCENC = 1.40207553
PAW double counting = 5.30017862 -5.29461098
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638309
---------------------------------------------------
free energy TOTEN = -11.83752380 eV
energy without entropy = -11.83752380
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21454E-05 rms(broyden)= 0.21454E-05
rms(prec ) = 0.21854E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
4.0099 3.1013 2.8144 2.3636 2.3636 1.8150 1.4780 1.4780 1.2851 1.2851
1.0567 0.9014 0.9014 0.8208 0.8208 0.7252 0.7252 0.7029 0.5374 0.3534
0.3505 0.3505 0.2820 0.3834 0.3834 0.4203 0.0970 0.2970 0.2354 0.2354
0.1637 0.1637 0.0372 0.0035 0.0286 0.1134 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878388
-V(xc)+E(xc) XCENC = 1.40207553
PAW double counting = 5.30017889 -5.29461125
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638317
---------------------------------------------------
free energy TOTEN = -11.83752388 eV
energy without entropy = -11.83752388
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25718E-05 rms(broyden)= 0.25718E-05
rms(prec ) = 0.26108E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
4.0116 3.1034 2.8119 2.3594 2.3594 1.8174 1.4756 1.4756 1.2952 1.2952
1.0553 0.9007 0.9007 0.8184 0.8184 0.7186 0.7186 0.7060 0.5409 0.3460
0.3460 0.3391 0.3836 0.3836 0.2705 0.4206 0.0970 0.0512 0.0512 0.2998
0.2391 0.2391 0.1636 0.1636 0.1918 0.0035 0.0286 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878388
-V(xc)+E(xc) XCENC = 1.40207552
PAW double counting = 5.30017872 -5.29461109
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638308
---------------------------------------------------
free energy TOTEN = -11.83752382 eV
energy without entropy = -11.83752382
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21386E-05 rms(broyden)= 0.21386E-05
rms(prec ) = 0.21781E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8658
4.0295 3.0996 2.7992 2.3757 2.3757 1.8359 1.4983 1.4983 1.2718 1.2718
1.0561 0.8932 0.8932 0.8435 0.8435 0.7712 0.7712 0.6839 0.5073 0.3001
0.3001 0.2798 0.3271 0.3271 0.3644 0.3644 0.4185 0.1342 0.3017 0.2544
0.2544 0.0973 0.1635 0.1635 0.0493 0.0035 0.0286 0.1134 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878388
-V(xc)+E(xc) XCENC = 1.40207552
PAW double counting = 5.30017876 -5.29461111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638316
---------------------------------------------------
free energy TOTEN = -11.83752388 eV
energy without entropy = -11.83752388
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25051E-05 rms(broyden)= 0.25051E-05
rms(prec ) = 0.25452E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8568
4.0248 3.0994 2.8009 2.3916 2.3916 1.8336 1.5035 1.5035 1.2646 1.2646
1.0587 0.8880 0.8880 0.8597 0.8597 0.8346 0.8346 0.6754 0.3778 0.3778
0.3254 0.3254 0.3118 0.3612 0.3612 0.4780 0.4116 0.1006 0.0997 0.2633
0.2633 0.0508 0.0035 0.0286 0.1636 0.1636 0.2831 0.2150 0.2150 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878388
-V(xc)+E(xc) XCENC = 1.40207553
PAW double counting = 5.30017956 -5.29461192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638308
---------------------------------------------------
free energy TOTEN = -11.83752379 eV
energy without entropy = -11.83752379
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21116E-05 rms(broyden)= 0.21116E-05
rms(prec ) = 0.21502E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
4.0567 3.0909 2.8601 2.3498 2.3498 1.8376 1.4919 1.4919 1.4416 1.4416
1.0642 0.9122 0.9122 0.8881 0.8663 0.8076 0.8076 0.7040 0.4530 0.4530
0.4426 0.4426 0.5521 0.2838 0.3436 0.3436 0.4258 0.3751 0.3751 0.0967
0.0967 0.2928 0.2637 0.2637 0.1635 0.1635 0.2048 0.0511 0.1134 0.0286
0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878393
-V(xc)+E(xc) XCENC = 1.40207555
PAW double counting = 5.30018048 -5.29461284
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638313
---------------------------------------------------
free energy TOTEN = -11.83752387 eV
energy without entropy = -11.83752387
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22835E-05 rms(broyden)= 0.22835E-05
rms(prec ) = 0.23216E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
4.0278 3.0869 2.8910 2.3474 2.3474 1.8084 1.6778 1.6778 1.3818 1.3818
1.0678 0.9366 0.9366 0.9101 0.9101 0.8245 0.8245 0.5083 0.5083 0.4711
0.4711 0.6870 0.2862 0.3391 0.3391 0.4516 0.4516 0.4538 0.4282 0.4282
0.0966 0.0966 0.0511 0.0035 0.0286 0.1635 0.1635 0.2826 0.2826 0.1134
0.2052 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30878405
-V(xc)+E(xc) XCENC = 1.40207567
PAW double counting = 5.30018425 -5.29461662
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93638299
---------------------------------------------------
free energy TOTEN = -11.83752374 eV
energy without entropy = -11.83752374
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.140 24.711 -0.181
dielectric tensor component 2 : -0.050 9.804 -0.064
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00210 0.00000 0.00000 ( -0.00005 0.00000 0.00000)
0.00000 -0.00478 0.00000 ( 0.00000 0.00019 0.00000)
0.00000 0.00000 0.00326 ( 0.00000 0.00000 0.00002)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00007 0.00000 0.00000
0.00000 -0.00015 0.00000
0.00000 0.00000 0.00010
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.52819 5.34850 5.55307 0.06287 -2.15865 0.00702 ( 0.82167 6.00000)
2.05518 4.69286 2.02397 0.06313 -2.15827 -0.00669 ( 0.82167 6.00000)
5.63855 0.32782 1.50512 -0.06287 -2.15865 -0.00702 ( 0.82167 6.00000)
5.11156 9.71354 5.03421 -0.06313 -2.15827 0.00669 ( 0.82167 6.00000)
5.63855 4.69286 1.50512 0.06313 -2.15827 0.00669 ( 0.82167 6.00000)
5.11156 5.34850 5.03421 0.06287 -2.15865 -0.00702 ( 0.82167 6.00000)
1.52819 9.71354 5.55307 -0.06313 -2.15827 -0.00669 ( 0.82167 6.00000)
2.05518 0.32782 2.02397 -0.06287 -2.15865 0.00702 ( 0.82167 6.00000)
7.12356 2.51034 3.96337 0.00011 -6.48909 -0.00028 ( 0.82239 6.00000)
3.62655 7.53102 0.43427 -0.00011 -6.48909 -0.00028 ( 0.82239 6.00000)
0.04318 7.53102 3.09482 -0.00011 -6.48909 0.00028 ( 0.82239 6.00000)
3.54019 2.51034 6.62391 0.00011 -6.48909 0.00028 ( 0.82239 6.00000)
3.58337 0.00000 0.00000 -0.05778 8.09608 -0.80236 ( -0.29084 12.00000)
0.00000 0.00000 3.52909 -0.05778 8.09608 0.80236 ( -0.29084 12.00000)
0.00000 5.02068 3.52909 0.05778 8.09608 -0.80236 ( -0.29084 12.00000)
3.58337 5.02068 0.00000 0.05778 8.09608 0.80236 ( -0.29084 12.00000)
0.33823 2.51034 0.06761 -0.00007 2.72002 0.00026 ( 1.67139 10.00000)
6.82851 7.53102 6.99058 0.00007 2.72002 -0.00026 ( 1.67139 10.00000)
3.92160 2.51034 3.46149 -0.00007 2.72002 -0.00026 ( 1.67139 10.00000)
3.24514 7.53102 3.59670 0.00007 2.72002 0.00026 ( 1.67139 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00000 0.04037 -0.00000
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60419128
---------------------------------------------------
free energy TOTEN = -11.60419128 eV
energy without entropy = -11.60419128
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60371E+00 rms(broyden)= 0.60341E+00
rms(prec ) = 0.81039E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.14377938
---------------------------------------------------
free energy TOTEN = -13.14377938 eV
energy without entropy = -13.14377938
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30042E+00 rms(broyden)= 0.30038E+00
rms(prec ) = 0.37955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
1.6974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36197232
-V(xc)+E(xc) XCENC = 0.24900239
PAW double counting = 1.42230092 -1.42331918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.06935815
---------------------------------------------------
free energy TOTEN = -12.18334632 eV
energy without entropy = -12.18334632
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11001E+00 rms(broyden)= 0.10996E+00
rms(prec ) = 0.12959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7535
1.3961 2.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.04637308
-V(xc)+E(xc) XCENC = 0.86224635
PAW double counting = 4.73637864 -4.73465264
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.66954086
---------------------------------------------------
free energy TOTEN = -11.85194159 eV
energy without entropy = -11.85194159
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38101E-01 rms(broyden)= 0.38074E-01
rms(prec ) = 0.44855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
1.2428 1.6047 2.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21740415
-V(xc)+E(xc) XCENC = 1.18206508
PAW double counting = 5.92200848 -5.91745821
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.72541857
---------------------------------------------------
free energy TOTEN = -11.75620738 eV
energy without entropy = -11.75620738
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16180E-01 rms(broyden)= 0.16145E-01
rms(prec ) = 0.18037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7492
2.5107 1.2114 1.2114 2.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28505898
-V(xc)+E(xc) XCENC = 1.31171799
PAW double counting = 5.82613327 -5.82080246
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.75104622
---------------------------------------------------
free energy TOTEN = -11.71905640 eV
energy without entropy = -11.71905640
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61619E-02 rms(broyden)= 0.61403E-02
rms(prec ) = 0.66799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
2.6003 2.6003 1.5355 1.0374 1.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31040019
-V(xc)+E(xc) XCENC = 1.37124847
PAW double counting = 5.54017357 -5.53463365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76898592
---------------------------------------------------
free energy TOTEN = -11.70259772 eV
energy without entropy = -11.70259772
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14582E-02 rms(broyden)= 0.14377E-02
rms(prec ) = 0.16901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
3.0320 2.2482 1.6644 1.2772 1.1102 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31990115
-V(xc)+E(xc) XCENC = 1.38322851
PAW double counting = 5.38493204 -5.37950080
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76788528
---------------------------------------------------
free energy TOTEN = -11.69912668 eV
energy without entropy = -11.69912668
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63168E-03 rms(broyden)= 0.62352E-03
rms(prec ) = 0.66592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
3.2726 2.5352 1.8790 1.3243 1.3243 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32171671
-V(xc)+E(xc) XCENC = 1.38741630
PAW double counting = 5.38929026 -5.38384312
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76902627
---------------------------------------------------
free energy TOTEN = -11.69787954 eV
energy without entropy = -11.69787954
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.79844E-03 rms(broyden)= 0.79694E-03
rms(prec ) = 0.85188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7536
3.0771 2.7783 2.4313 1.5580 1.3965 1.0377 1.0377 0.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32203297
-V(xc)+E(xc) XCENC = 1.38778764
PAW double counting = 5.37547930 -5.37005284
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76900366
---------------------------------------------------
free energy TOTEN = -11.69782254 eV
energy without entropy = -11.69782254
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12499E-03 rms(broyden)= 0.12264E-03
rms(prec ) = 0.13763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
3.4096 2.7213 2.5380 1.7155 1.3746 1.1807 0.9931 0.9447 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32150826
-V(xc)+E(xc) XCENC = 1.38739842
PAW double counting = 5.39211231 -5.38667802
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76927713
---------------------------------------------------
free energy TOTEN = -11.69795269 eV
energy without entropy = -11.69795269
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.95630E-04 rms(broyden)= 0.94926E-04
rms(prec ) = 0.97691E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7338
3.7425 2.8343 2.4031 1.7026 1.7026 1.1812 1.1812 0.9558 0.9558 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32143590
-V(xc)+E(xc) XCENC = 1.38746796
PAW double counting = 5.39415248 -5.38871672
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76940865
---------------------------------------------------
free energy TOTEN = -11.69794083 eV
energy without entropy = -11.69794083
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33423E-04 rms(broyden)= 0.32863E-04
rms(prec ) = 0.39687E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7436
3.8609 2.9458 2.4985 2.1732 1.4993 1.4993 1.0859 1.0565 1.0565 0.8353
0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32144423
-V(xc)+E(xc) XCENC = 1.38745003
PAW double counting = 5.39565456 -5.39021969
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76938548
---------------------------------------------------
free energy TOTEN = -11.69794481 eV
energy without entropy = -11.69794481
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12722E-04 rms(broyden)= 0.12390E-04
rms(prec ) = 0.14234E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
4.1591 3.0301 2.5743 2.3317 1.5800 1.5800 1.1698 1.1698 0.9338 0.9338
0.6995 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32137672
-V(xc)+E(xc) XCENC = 1.38740963
PAW double counting = 5.39659458 -5.39115938
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76942629
---------------------------------------------------
free energy TOTEN = -11.69795819 eV
energy without entropy = -11.69795819
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10397E-04 rms(broyden)= 0.10317E-04
rms(prec ) = 0.11454E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
4.1223 3.0431 2.6806 2.4012 1.8307 1.5309 1.3678 1.1651 1.0624 0.9367
0.8844 0.6950 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32137781
-V(xc)+E(xc) XCENC = 1.38741170
PAW double counting = 5.39687087 -5.39143594
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76942604
---------------------------------------------------
free energy TOTEN = -11.69795722 eV
energy without entropy = -11.69795722
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44053E-05 rms(broyden)= 0.43751E-05
rms(prec ) = 0.45468E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
4.5315 3.1228 2.7689 2.3112 2.3112 1.6986 1.3609 1.2301 1.0428 1.0428
0.9583 0.8500 0.6760 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32138752
-V(xc)+E(xc) XCENC = 1.38741470
PAW double counting = 5.39670039 -5.39126568
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76941743
---------------------------------------------------
free energy TOTEN = -11.69795554 eV
energy without entropy = -11.69795554
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29652E-05 rms(broyden)= 0.29575E-05
rms(prec ) = 0.32539E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
4.2540 3.1531 2.8083 2.3858 2.3858 1.6838 1.3323 1.3323 1.0472 1.0418
1.0418 0.8225 0.7056 0.7056 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32138652
-V(xc)+E(xc) XCENC = 1.38741584
PAW double counting = 5.39673532 -5.39130067
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76941953
---------------------------------------------------
free energy TOTEN = -11.69795557 eV
energy without entropy = -11.69795557
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18872E-05 rms(broyden)= 0.18852E-05
rms(prec ) = 0.20233E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
4.4277 3.1477 2.8182 2.3967 2.3967 1.7918 1.4447 1.4447 1.1145 1.1145
0.9724 0.9724 0.8352 0.6851 0.5995 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32138789
-V(xc)+E(xc) XCENC = 1.38741554
PAW double counting = 5.39669954 -5.39126488
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76941769
---------------------------------------------------
free energy TOTEN = -11.69795537 eV
energy without entropy = -11.69795537
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11774E-05 rms(broyden)= 0.11761E-05
rms(prec ) = 0.12407E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
4.5064 3.1567 2.8382 2.3972 2.3972 1.8785 1.4849 1.4849 1.1478 1.1478
0.9833 0.9833 0.8542 0.7068 0.6490 0.4873 0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32138840
-V(xc)+E(xc) XCENC = 1.38741614
PAW double counting = 5.39670319 -5.39126854
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76941752
---------------------------------------------------
free energy TOTEN = -11.69795512 eV
energy without entropy = -11.69795512
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.85947E-06 rms(broyden)= 0.85876E-06
rms(prec ) = 0.92314E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
4.4770 3.1476 2.8296 2.3793 2.3793 1.9672 1.5355 1.5355 1.1907 1.1907
0.9950 0.9950 0.8416 0.7287 0.6028 0.6028 0.5601 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32138869
-V(xc)+E(xc) XCENC = 1.38741650
PAW double counting = 5.39670553 -5.39127089
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.76941763
---------------------------------------------------
free energy TOTEN = -11.69795518 eV
energy without entropy = -11.69795518
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -1.632 -0.179 24.424
dielectric tensor component 3 : -0.582 -0.064 9.701
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.00168 0.00000 0.00000 ( 0.00015 0.00000 0.00000)
0.00000 0.00524 0.00000 ( 0.00000 0.00003 0.00000)
0.00000 0.00000 -0.01063 ( 0.00000 0.00000 0.00010)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00005 0.00000 0.00000
0.00000 0.00017 0.00000
0.00000 0.00000 -0.00034
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.52819 5.34850 5.55307 -2.08796 0.05592 -4.20579 ( 0.82167 6.00000)
2.05518 4.69286 2.02397 2.08796 -0.05592 -4.20579 ( 0.82167 6.00000)
5.63855 0.32782 1.50512 -2.08824 -0.05766 -4.20555 ( 0.82167 6.00000)
5.11156 9.71354 5.03421 2.08824 0.05766 -4.20555 ( 0.82167 6.00000)
5.63855 4.69286 1.50512 -2.08824 0.05766 -4.20555 ( 0.82167 6.00000)
5.11156 5.34850 5.03421 2.08824 -0.05766 -4.20555 ( 0.82167 6.00000)
1.52819 9.71354 5.55307 -2.08796 -0.05592 -4.20579 ( 0.82167 6.00000)
2.05518 0.32782 2.02397 2.08796 0.05592 -4.20579 ( 0.82167 6.00000)
7.12356 2.51034 3.96337 0.02323 0.00000 -2.22409 ( 0.82239 6.00000)
3.62655 7.53102 0.43427 -0.02323 0.00000 -2.22409 ( 0.82239 6.00000)
0.04318 7.53102 3.09482 0.02301 0.00000 -2.22342 ( 0.82239 6.00000)
3.54019 2.51034 6.62391 -0.02301 0.00000 -2.22342 ( 0.82239 6.00000)
3.58337 0.00000 0.00000 0.81231 1.05989 7.89016 ( -0.29084 12.00000)
0.00000 0.00000 3.52909 -0.81231 -1.05989 7.89016 ( -0.29084 12.00000)
0.00000 5.02068 3.52909 -0.81231 1.05989 7.89016 ( -0.29084 12.00000)
3.58337 5.02068 0.00000 0.81231 -1.05989 7.89016 ( -0.29084 12.00000)
0.33823 2.51034 0.06761 -0.21679 0.00000 2.74833 ( 1.67139 10.00000)
6.82851 7.53102 6.99058 -0.21656 0.00000 2.74771 ( 1.67139 10.00000)
3.92160 2.51034 3.46149 0.21656 0.00000 2.74771 ( 1.67139 10.00000)
3.24514 7.53102 3.59670 0.21679 0.00000 2.74833 ( 1.67139 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00000 0.00000 0.01237
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
10.041147 0.000000 0.000000
0.000000 9.803528 0.000000
-0.000000 0.000000 9.701110
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
10.041147 0.000000 0.000000
0.000000 9.803528 0.000000
-0.000000 0.000000 9.701110
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.42442 0.03976 -2.14300
2 0.06300 -2.16048 0.00685
3 -2.08810 0.05679 -4.20629
ion 2
1 -4.42442 0.03976 2.14300
2 0.06300 -2.16048 -0.00685
3 2.08810 -0.05679 -4.20629
ion 3
1 -4.42442 -0.03976 -2.14300
2 -0.06300 -2.16048 -0.00685
3 -2.08810 -0.05679 -4.20629
ion 4
1 -4.42442 -0.03976 2.14300
2 -0.06300 -2.16048 0.00685
3 2.08810 0.05679 -4.20629
ion 5
1 -4.42442 0.03976 -2.14300
2 0.06300 -2.16048 0.00685
3 -2.08810 0.05679 -4.20629
ion 6
1 -4.42442 0.03976 2.14300
2 0.06300 -2.16048 -0.00685
3 2.08810 -0.05679 -4.20629
ion 7
1 -4.42442 -0.03976 -2.14300
2 -0.06300 -2.16048 -0.00685
3 -2.08810 -0.05679 -4.20629
ion 8
1 -4.42442 -0.03976 2.14300
2 -0.06300 -2.16048 0.00685
3 2.08810 0.05679 -4.20629
ion 9
1 -1.98089 0.00000 -0.19165
2 0.00000 -6.49111 0.00000
3 0.02312 0.00000 -2.22437
ion 10
1 -1.98089 0.00000 0.19165
2 0.00000 -6.49111 0.00000
3 -0.02312 0.00000 -2.22437
ion 11
1 -1.98089 0.00000 -0.19165
2 0.00000 -6.49111 0.00000
3 0.02312 0.00000 -2.22437
ion 12
1 -1.98089 0.00000 0.19165
2 0.00000 -6.49111 0.00000
3 -0.02312 0.00000 -2.22437
ion 13
1 8.11535 -0.03933 -0.64064
2 -0.05778 8.09407 -0.80236
3 0.81231 1.05989 7.88954
ion 14
1 8.11535 -0.03933 0.64064
2 -0.05778 8.09407 0.80236
3 -0.81231 -1.05989 7.88954
ion 15
1 8.11535 0.03933 0.64064
2 0.05778 8.09407 -0.80236
3 -0.81231 1.05989 7.88954
ion 16
1 8.11535 0.03933 -0.64064
2 0.05778 8.09407 0.80236
3 0.81231 -1.05989 7.88954
ion 17
1 2.71439 0.00000 -0.19500
2 0.00000 2.71801 0.00000
3 -0.21668 0.00000 2.74740
ion 18
1 2.71439 0.00000 -0.19500
2 0.00000 2.71801 0.00000
3 -0.21668 0.00000 2.74740
ion 19
1 2.71439 0.00000 0.19500
2 0.00000 2.71801 0.00000
3 0.21668 0.00000 2.74740
ion 20
1 2.71439 0.00000 0.19500
2 0.00000 2.71801 0.00000
3 0.21668 0.00000 2.74740
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.155 2.102 0.011 3.268
2 1.153 2.121 0.011 3.284
3 1.155 2.102 0.011 3.268
4 1.153 2.121 0.011 3.285
5 1.155 2.102 0.011 3.268
6 1.153 2.121 0.011 3.284
7 1.155 2.102 0.011 3.268
8 1.153 2.121 0.011 3.285
9 1.155 2.116 0.011 3.282
10 1.155 2.117 0.011 3.283
11 1.155 2.116 0.011 3.282
12 1.155 2.117 0.011 3.283
13 2.096 5.992 1.447 9.535
14 2.096 5.992 1.446 9.534
15 2.096 5.992 1.446 9.534
16 2.096 5.993 1.447 9.536
17 2.015 5.838 0.466 8.320
18 2.015 5.838 0.466 8.320
19 2.016 5.838 0.466 8.320
20 2.016 5.838 0.466 8.320
--------------------------------------------------
tot 30.30 72.68 7.78 110.76
total amount of memory used by VASP MPI-rank0 74511. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 39378. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 2949. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 402.272
User time (sec): 398.608
System time (sec): 3.664
Elapsed time (sec): 411.829
Maximum memory used (kb): 160860.
Average memory used (kb): N/A
Minor page faults: 23060
Major page faults: 59
Voluntary context switches: 140195