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qmcpack/nexus/tests/unit/test_vasp_analyzer_files/relax.OUTCAR

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vasp.5.3.3 18Dez12 (build Dec 19 2012 13:15:22) complex
executed on LinuxOIC date 2015.01.15 15:04:56
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Pt 05Jan2001
-----------------------------------------------------------------------------
| |
| 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 that you set |
| NPAR = 4 - approx SQRT( number of cores) |
| (number of cores/NPAR must be integer) |
| This setting will greatly improve the performance of VASP for DFT. |
| The default NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing. |
| Unfortunately you need to use the default for hybrid, GW and RPA |
| calculations. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 05Jan2001
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1171 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
RCLOC = 1.896 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = -.039
RMAX = 3.038 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.590 radius for radial grids
QCUT = -4.114; QGAM = 8.228 optimization parameters
Description
l E TYP RCUT TYP RCUT
2 .000 23 2.500
2 .000 23 2.500
0 .000 23 2.500
0 .000 23 2.500
1 -.200 23 2.500
1 1.500 23 2.500
3 .000 7 .000
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
PAW_PBE Pt 05Jan2001 :
energy of atom 1 EATOM= -729.1171
kinetic energy error for atom= 0.0646 (will be added to EATOM!!)
POSCAR: System cell and coordinates
positions in cartesian coordinates
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 0.250 0.250 0.118- 5 2.79 8 2.79 6 2.79 3 2.81 2 2.81 3 2.81 2 2.81 7 2.83
2 0.750 0.250 0.118- 5 2.79 8 2.79 6 2.79 4 2.81 1 2.81 4 2.81 1 2.81 7 2.83
3 0.250 0.750 0.118- 5 2.79 8 2.79 6 2.79 4 2.81 1 2.81 1 2.81 4 2.81 7 2.83
4 0.750 0.750 0.118- 5 2.79 8 2.79 6 2.79 3 2.81 2 2.81 2 2.81 3 2.81 7 2.83
5 0.000 0.000 0.234- 1 2.79 2 2.79 3 2.79 4 2.79 9 2.81 10 2.81 11 2.81 12 2.81
6 2.81 6 2.81 7 2.81 7 2.81
6 0.000 0.500 0.234- 1 2.79 2 2.79 3 2.79 4 2.79 9 2.80 10 2.80 11 2.80 12 2.80
5 2.81 8 2.81 5 2.81 8 2.81
7 0.500 0.000 0.238- 9 2.76 10 2.76 11 2.76 12 2.76 5 2.81 8 2.81 8 2.81 5 2.81
1 2.83 2 2.83 3 2.83 4 2.83
8 0.500 0.500 0.234- 1 2.79 2 2.79 3 2.79 4 2.79 9 2.81 10 2.81 11 2.81 12 2.81
6 2.81 6 2.81 7 2.81 7 2.81
9 0.250 0.250 0.352- 13 2.58 7 2.76 6 2.80 8 2.81 5 2.81 11 2.81 10 2.81 11 2.81
10 2.81
10 0.750 0.250 0.352- 13 2.58 7 2.76 6 2.80 8 2.81 5 2.81 12 2.81 9 2.81 12 2.81
9 2.81
11 0.250 0.750 0.352- 13 2.58 7 2.76 6 2.80 8 2.81 5 2.81 12 2.81 9 2.81 9 2.81
12 2.81
12 0.750 0.750 0.352- 13 2.58 7 2.76 6 2.80 8 2.81 5 2.81 11 2.81 10 2.81 10 2.81
11 2.81
13 0.000 0.500 0.449- 9 2.58 10 2.58 11 2.58 12 2.58
LATTYP: Found a simple tetragonal cell.
ALAT = 5.6202400000
C/A-ratio = 3.0000000000
Lattice vectors:
A1 = ( 5.6202400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.6202400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 16.8607200000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_2v.
The point group associated with its full space group is C_4v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_2v.
The point group associated with its full space group is C_4v.
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_2v.
The point group associated with its full space group is C_4v.
irot : 1
--------------------------------------------------------------------
isymop: 1 0 0
0 1 0
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 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)
irot : 2
--------------------------------------------------------------------
isymop: -1 0 0
0 -1 0
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 4) ( 2-> 3) ( 3-> 2) ( 4-> 1) ( 5-> 5)
( 6-> 6) ( 7-> 7) ( 8-> 8) ( 9-> 12) ( 10-> 11)
( 11-> 10) ( 12-> 9) ( 13-> 13)
irot : 3
--------------------------------------------------------------------
isymop: 1 0 0
0 -1 0
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 3) ( 2-> 4) ( 3-> 1) ( 4-> 2) ( 5-> 5)
( 6-> 6) ( 7-> 7) ( 8-> 8) ( 9-> 11) ( 10-> 12)
( 11-> 9) ( 12-> 10) ( 13-> 13)
irot : 4
--------------------------------------------------------------------
isymop: -1 0 0
0 1 0
0 0 1
gtrans: 0.0000000 0.0000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 2) ( 2-> 1) ( 3-> 4) ( 4-> 3) ( 5-> 5)
( 6-> 6) ( 7-> 7) ( 8-> 8) ( 9-> 10) ( 10-> 9)
( 11-> 12) ( 12-> 11) ( 13-> 13)
irot : 5
--------------------------------------------------------------------
isymop: 0 -1 0
1 0 0
0 0 1
gtrans: 0.5000000 0.5000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 3) ( 2-> 1) ( 3-> 4) ( 4-> 2) ( 5-> 8)
( 6-> 6) ( 7-> 7) ( 8-> 5) ( 9-> 11) ( 10-> 9)
( 11-> 12) ( 12-> 10) ( 13-> 13)
irot : 6
--------------------------------------------------------------------
isymop: 0 1 0
-1 0 0
0 0 1
gtrans: 0.5000000 0.5000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 2) ( 2-> 4) ( 3-> 1) ( 4-> 3) ( 5-> 8)
( 6-> 6) ( 7-> 7) ( 8-> 5) ( 9-> 10) ( 10-> 12)
( 11-> 9) ( 12-> 11) ( 13-> 13)
irot : 7
--------------------------------------------------------------------
isymop: 0 -1 0
-1 0 0
0 0 1
gtrans: 0.5000000 0.5000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 1) ( 2-> 3) ( 3-> 2) ( 4-> 4) ( 5-> 8)
( 6-> 6) ( 7-> 7) ( 8-> 5) ( 9-> 9) ( 10-> 11)
( 11-> 10) ( 12-> 12) ( 13-> 13)
irot : 8
--------------------------------------------------------------------
isymop: 0 1 0
1 0 0
0 0 1
gtrans: 0.5000000 0.5000000 0.0000000
ptrans: 0.0000000 0.0000000 0.0000000
rotmap:
( 1-> 4) ( 2-> 2) ( 3-> 3) ( 4-> 1) ( 5-> 8)
( 6-> 6) ( 7-> 7) ( 8-> 5) ( 9-> 12) ( 10-> 10)
( 11-> 11) ( 12-> 9) ( 13-> 13)
KPOINTS: gamma mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
3 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
4 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 1.000000 90.000000 0.000000 0.000000 -1.000000 0.500000 0.500000 0.000000
6 1.000000 90.000000 0.000000 0.000000 1.000000 0.500000 0.500000 0.000000
7 -1.000000 180.000000 0.707107 0.707107 0.000000 0.500000 0.500000 0.000000
8 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.500000 0.500000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 3 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 4.000000
0.333333 0.333333 0.000000 4.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.059309 0.000000 0.000000 4.000000
0.059309 0.059309 0.000000 4.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 3 k-points in BZ NKDIM = 3 number of bands NBANDS= 96
number of dos NEDOS = 301 number of ions NIONS = 13
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 36864
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4391
dimension x,y,z NGX = 24 NGY = 24 NGZ = 64
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 128
support grid NGXF= 48 NGYF= 48 NGZF= 128
ions per type = 13
NGX,Y,Z is equivalent to a cutoff of 7.10, 7.10, 6.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 14.20, 14.20, 12.62 a.u.
I would recommend the setting:
dimension x,y,z NGX = 21 NGY = 21 NGZ = 63
SYSTEM = unknown system
POSCAR = System cell and coordinates
Startparameter for this run:
NWRITE = 2 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 230.3 eV 16.93 Ry 4.11 a.u. 6.95 6.95 20.86*2*pi/ulx,y,z
ENINI = 230.3 initial cutoff
ENAUG = 359.0 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= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 20 number of steps for IOM
NBLOCK = 1; KBLOCK = 20 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 = 11 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 =****** mass= -0.722E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08
Ionic Valenz
ZVAL = 10.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
virtual crystal weights
VCA = 1.00
NELECT = 130.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= T 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.26E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 40.97 276.46
Fermi-wavevector in a.u.,A,eV,Ry = 1.023122 1.933420 14.242282 1.046778
Thomas-Fermi vector in A = 2.156838
Write flags
LWAVE = T write WAVECAR
LCHARG = T 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)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
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
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
using selective dynamics as specified on POSCAR
WARNING: If single coordinates had been selected the selection of coordinates
is made according to the corresponding d i r e c t coordinates!
Don't support selection of single cartesian coordinates -- sorry ... !
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 31
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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
k-points in units of 2pi/SCALE and weight: gamma mesh
0.00000000 0.00000000 0.00000000 0.111
0.05930945 0.00000000 0.00000000 0.444
0.05930945 0.05930945 0.00000000 0.444
k-points in reciprocal lattice and weights: gamma mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.444
0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.11785000
0.75000000 0.25000000 0.11785000
0.25000000 0.75000000 0.11785000
0.75000000 0.75000000 0.11785000
0.00000000 0.00000000 0.23414099
0.00000000 0.50000000 0.23441588
0.50000000 0.00000000 0.23777213
0.50000000 0.50000000 0.23414099
0.25000000 0.25000000 0.35179823
0.75000000 0.25000000 0.35179823
0.25000000 0.75000000 0.35179823
0.75000000 0.75000000 0.35179823
0.00000000 0.50000000 0.44922707
position of ions in cartesian coordinates (Angst):
1.40506000 1.40506000 1.98703585
4.21518000 1.40506000 1.98703585
1.40506000 4.21518000 1.98703585
4.21518000 4.21518000 1.98703585
0.00000000 0.00000000 3.94778569
0.00000000 2.81012000 3.95242044
2.81012000 0.00000000 4.00900926
2.81012000 2.81012000 3.94778569
1.40506000 1.40506000 5.93157149
4.21518000 1.40506000 5.93157149
1.40506000 4.21518000 5.93157149
4.21518000 4.21518000 5.93157149
0.00000000 2.81012000 7.57429185
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4193
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 4222
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 4252
maximum and minimum number of plane-waves per node : 4252 4193
maximum number of plane-waves: 4252
maximum index in each direction:
IXMAX= 6 IYMAX= 6 IZMAX= 20
IXMIN= -7 IYMIN= -7 IZMIN= -20
WARNING: aliasing errors must be expected set NGX to 28 to avoid them
WARNING: aliasing errors must be expected set NGY to 28 to avoid them
WARNING: aliasing errors must be expected set NGZ to 82 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
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 on root node 36199. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 2723. kBytes
fftplans : 546. kBytes
grid : 2079. kBytes
one-center: 202. kBytes
wavefun : 649. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 13 NGZ = 41
(NGX = 48 NGY = 48 NGZ =128)
gives a total of 6929 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 130.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 299 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.219
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.27: real time 0.28
SETDIJ: cpu time 0.14: real time 0.14
EDDAV: cpu time 1.33: real time 1.34
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.77: real time 1.84
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.6650120E+03 (-0.3621398E+04)
number of electron 130.0000000 magnetization
augmentation part 130.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26291.80622133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.43419793
PAW double counting = 7452.19141226 -7084.50756752
entropy T*S EENTRO = 0.01078542
eigenvalues EBANDS = 344.74317763
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = 665.01197462 eV
energy without entropy = 665.00118920 energy(sigma->0) = 665.00837948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 1.14: real time 1.14
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.14: real time 1.15
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7100598E+03 (-0.6331423E+03)
number of electron 130.0000000 magnetization
augmentation part 130.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26291.80622133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.43419793
PAW double counting = 7452.19141226 -7084.50756752
entropy T*S EENTRO = -0.03447623
eigenvalues EBANDS = -365.27135289
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -45.04781755 eV
energy without entropy = -45.01334133 energy(sigma->0) = -45.03632548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 2.29: real time 2.29
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.29: real time 2.32
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3055013E+02 (-0.2956507E+02)
number of electron 130.0000000 magnetization
augmentation part 130.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26291.80622133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.43419793
PAW double counting = 7452.19141226 -7084.50756752
entropy T*S EENTRO = -0.02137537
eigenvalues EBANDS = -395.83458761
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -75.59795141 eV
energy without entropy = -75.57657604 energy(sigma->0) = -75.59082629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 1.13: real time 1.13
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.13: real time 1.15
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4257028E+00 (-0.4255622E+00)
number of electron 130.0000000 magnetization
augmentation part 130.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26291.80622133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.43419793
PAW double counting = 7452.19141226 -7084.50756752
entropy T*S EENTRO = -0.02092259
eigenvalues EBANDS = -396.26074318
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -76.02365421 eV
energy without entropy = -76.00273162 energy(sigma->0) = -76.01668001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 1.63: real time 1.63
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.68: real time 1.71
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1075810E-01 (-0.1075738E-01)
number of electron 130.0000689 magnetization
augmentation part 38.2828992 magnetization
Broyden mixing:
rms(total) = 0.13373E+01 rms(broyden)= 0.13312E+01
rms(prec ) = 0.15409E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26291.80622133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.43419793
PAW double counting = 7452.19141226 -7084.50756752
entropy T*S EENTRO = -0.02088006
eigenvalues EBANDS = -396.27154382
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -76.03441232 eV
energy without entropy = -76.01353225 energy(sigma->0) = -76.02745229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.20: real time 1.20
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.28: real time 1.30
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2620636E+01 (-0.1534730E+01)
number of electron 130.0000729 magnetization
augmentation part 40.3880037 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.18285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
0.6775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26187.52033796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.17624288
PAW double counting = 7412.69684788 -7060.57717645
entropy T*S EENTRO = -0.06967489
eigenvalues EBANDS = -479.06586828
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -73.41377659 eV
energy without entropy = -73.34410170 energy(sigma->0) = -73.39055162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.19: real time 0.19
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.38: real time 1.38
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.63: real time 1.64
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1923012E+01 (-0.2014536E+01)
number of electron 130.0000710 magnetization
augmentation part 40.4702518 magnetization
Broyden mixing:
rms(total) = 0.12567E+01 rms(broyden)= 0.12550E+01
rms(prec ) = 0.23571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
0.1878 1.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26194.20220405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.84358522
PAW double counting = 7444.22238171 -7094.60868192
entropy T*S EENTRO = -0.02515096
eigenvalues EBANDS = -471.51290921
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -75.33678898 eV
energy without entropy = -75.31163802 energy(sigma->0) = -75.32840532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.52: real time 1.52
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.60: real time 1.61
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2439297E+01 (-0.1001312E+01)
number of electron 130.0000724 magnetization
augmentation part 40.4320847 magnetization
Broyden mixing:
rms(total) = 0.85389E+00 rms(broyden)= 0.85211E+00
rms(prec ) = 0.11904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
1.3066 0.2455 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26204.74721546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.32482505
PAW double counting = 7495.09437723 -7149.67175280
entropy T*S EENTRO = -0.03229357
eigenvalues EBANDS = -453.81162273
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -72.89749205 eV
energy without entropy = -72.86519848 energy(sigma->0) = -72.88672752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.49: real time 1.49
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.58: real time 1.58
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1496722E+01 (-0.2427467E+00)
number of electron 130.0000723 magnetization
augmentation part 40.7590192 magnetization
Broyden mixing:
rms(total) = 0.26003E+00 rms(broyden)= 0.25796E+00
rms(prec ) = 0.39515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.3590 0.1790 0.3927 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26185.93374434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18579915
PAW double counting = 7522.86172292 -7179.97696427
entropy T*S EENTRO = -0.05258992
eigenvalues EBANDS = -468.43118375
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.40076999 eV
energy without entropy = -71.34818007 energy(sigma->0) = -71.38324002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.23: real time 1.23
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.31: real time 1.33
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6532063E-01 (-0.2692984E-01)
number of electron 130.0000724 magnetization
augmentation part 40.7769792 magnetization
Broyden mixing:
rms(total) = 0.14217E+00 rms(broyden)= 0.14203E+00
rms(prec ) = 0.19212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
1.4283 0.7367 0.7367 0.1814 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26187.36642997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.17535084
PAW double counting = 7548.51760969 -7206.70100378
entropy T*S EENTRO = -0.05534169
eigenvalues EBANDS = -465.85182467
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.33544936 eV
energy without entropy = -71.28010766 energy(sigma->0) = -71.31700213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.68: real time 1.70
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.77: real time 1.79
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7980187E-02 (-0.1124462E-01)
number of electron 130.0000728 magnetization
augmentation part 40.7647875 magnetization
Broyden mixing:
rms(total) = 0.10115E+00 rms(broyden)= 0.10083E+00
rms(prec ) = 0.12880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8306
2.0505 1.1475 0.9468 0.1811 0.3463 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26190.07062850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16390322
PAW double counting = 7577.31112619 -7236.64983834
entropy T*S EENTRO = -0.05978938
eigenvalues EBANDS = -461.96843260
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.32746917 eV
energy without entropy = -71.26767979 energy(sigma->0) = -71.30753938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.12: real time 0.12
EDDAV: cpu time 1.88: real time 1.99
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.28: real time 2.41
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6393299E-02 (-0.6796530E-02)
number of electron 130.0000726 magnetization
augmentation part 40.7543934 magnetization
Broyden mixing:
rms(total) = 0.55162E-01 rms(broyden)= 0.54836E-01
rms(prec ) = 0.74702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
2.3684 1.1881 0.8833 0.1811 0.4955 0.3149 0.3149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26192.09217559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.15864492
PAW double counting = 7612.17806892 -7272.92068999
entropy T*S EENTRO = -0.06159832
eigenvalues EBANDS = -458.52951603
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.32107587 eV
energy without entropy = -71.25947755 energy(sigma->0) = -71.30054310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.58: real time 1.58
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.67: real time 1.68
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2548272E-02 (-0.2629283E-02)
number of electron 130.0000726 magnetization
augmentation part 40.7572280 magnetization
Broyden mixing:
rms(total) = 0.30655E-01 rms(broyden)= 0.30176E-01
rms(prec ) = 0.39421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
2.4961 1.1544 1.1544 0.7444 0.1811 0.3561 0.3121 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26193.01794596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.15678609
PAW double counting = 7623.07347110 -7284.25178007
entropy T*S EENTRO = -0.05528624
eigenvalues EBANDS = -457.16996275
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31852760 eV
energy without entropy = -71.26324137 energy(sigma->0) = -71.30009886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.42: real time 1.42
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.50: real time 1.51
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7319777E-03 (-0.6403638E-03)
number of electron 130.0000727 magnetization
augmentation part 40.7590242 magnetization
Broyden mixing:
rms(total) = 0.10278E-01 rms(broyden)= 0.99588E-02
rms(prec ) = 0.13952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
2.5013 1.2085 1.2085 0.6982 0.5361 0.1811 0.3267 0.3267 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26194.44055650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.15283586
PAW double counting = 7630.19505246 -7291.64416251
entropy T*S EENTRO = -0.05897695
eigenvalues EBANDS = -455.46817822
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31779562 eV
energy without entropy = -71.25881867 energy(sigma->0) = -71.29813664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.48: real time 1.48
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.56: real time 1.58
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4687492E-04 (-0.8158448E-04)
number of electron 130.0000727 magnetization
augmentation part 40.7599041 magnetization
Broyden mixing:
rms(total) = 0.53317E-02 rms(broyden)= 0.53018E-02
rms(prec ) = 0.89702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9218
2.4462 2.2858 1.1535 0.9537 0.8648 0.1811 0.4038 0.3465 0.3132 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26194.97846661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.15465707
PAW double counting = 7630.41465386 -7291.85128483
entropy T*S EENTRO = -0.05795814
eigenvalues EBANDS = -454.94554033
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31774875 eV
energy without entropy = -71.25979061 energy(sigma->0) = -71.29842937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.00: real time 1.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.09: real time 1.10
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1532471E-04 (-0.2372132E-04)
number of electron 130.0000727 magnetization
augmentation part 40.7614254 magnetization
Broyden mixing:
rms(total) = 0.26819E-02 rms(broyden)= 0.26754E-02
rms(prec ) = 0.54605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
2.6484 2.3256 1.2224 1.2224 1.0885 0.7995 0.1811 0.4080 0.3425 0.3143
0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26197.13235984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16708546
PAW double counting = 7629.94253896 -7291.26706064
entropy T*S EENTRO = -0.05809058
eigenvalues EBANDS = -452.91603701
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31773342 eV
energy without entropy = -71.25964285 energy(sigma->0) = -71.29836990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.16: real time 1.16
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.25: real time 1.26
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1246053E-03 (-0.9130006E-05)
number of electron 130.0000727 magnetization
augmentation part 40.7594465 magnetization
Broyden mixing:
rms(total) = 0.18907E-02 rms(broyden)= 0.18783E-02
rms(prec ) = 0.36028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
3.3547 2.4907 1.8849 1.1318 1.1318 0.9622 0.7904 0.1811 0.4078 0.3428
0.3143 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26198.38221107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.17677368
PAW double counting = 7629.98672408 -7291.29966546
entropy T*S EENTRO = -0.05814835
eigenvalues EBANDS = -451.68752113
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31785803 eV
energy without entropy = -71.25970968 energy(sigma->0) = -71.29847524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.88: real time 1.94
DOS: cpu time 0.10: real time 0.11
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 2.08: real time 2.14
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2606548E-03 (-0.5450148E-05)
number of electron 130.0000727 magnetization
augmentation part 40.7588527 magnetization
Broyden mixing:
rms(total) = 0.12400E-02 rms(broyden)= 0.12394E-02
rms(prec ) = 0.19392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
4.3462 2.6382 2.1093 1.2345 1.2345 0.9951 0.9951 0.8029 0.1811 0.4077
0.3428 0.3143 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26199.82622446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18255192
PAW double counting = 7629.15201342 -7290.46016646
entropy T*S EENTRO = -0.05809656
eigenvalues EBANDS = -450.25438678
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31811868 eV
energy without entropy = -71.26002213 energy(sigma->0) = -71.29875317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.07: real time 0.07
SETDIJ: cpu time 0.02: real time 0.02
EDDAV: cpu time 3.67: real time 4.17
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 3.81: real time 4.32
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1574094E-03 (-0.1144677E-05)
number of electron 130.0000727 magnetization
augmentation part 40.7596144 magnetization
Broyden mixing:
rms(total) = 0.46814E-03 rms(broyden)= 0.46722E-03
rms(prec ) = 0.83543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
5.4351 2.8218 2.4398 1.7472 1.1664 1.1664 0.9561 0.9561 0.7945 0.1811
0.4078 0.3428 0.3143 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.19599352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18179351
PAW double counting = 7628.74821712 -7290.06518232
entropy T*S EENTRO = -0.05813899
eigenvalues EBANDS = -449.87516214
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31827609 eV
energy without entropy = -71.26013711 energy(sigma->0) = -71.29889643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.05: real time 1.05
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.13: real time 1.16
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1310697E-03 (-0.5866059E-06)
number of electron 130.0000727 magnetization
augmentation part 40.7591915 magnetization
Broyden mixing:
rms(total) = 0.40904E-03 rms(broyden)= 0.40797E-03
rms(prec ) = 0.63312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
6.2179 3.3406 2.5524 2.0822 1.4464 1.1775 1.1775 0.9453 0.9453 0.7917
0.1811 0.4078 0.3428 0.3143 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.42245429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18199030
PAW double counting = 7628.90222858 -7290.23090536
entropy T*S EENTRO = -0.05812116
eigenvalues EBANDS = -449.63733547
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31840716 eV
energy without entropy = -71.26028601 energy(sigma->0) = -71.29903344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 3.79: real time 4.17
DOS: cpu time 0.13: real time 0.13
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 4.00: real time 4.39
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6315753E-04 (-0.1786335E-06)
number of electron 130.0000727 magnetization
augmentation part 40.7591687 magnetization
Broyden mixing:
rms(total) = 0.16434E-03 rms(broyden)= 0.16404E-03
rms(prec ) = 0.23278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
6.8831 3.7369 2.5609 2.3999 1.6203 1.1974 1.1974 1.0886 0.9476 0.9476
0.7927 0.1811 0.2695 0.3143 0.3428 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.50944683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18191925
PAW double counting = 7629.02617574 -7290.35373723
entropy T*S EENTRO = -0.05811843
eigenvalues EBANDS = -449.55145304
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31847032 eV
energy without entropy = -71.26035189 energy(sigma->0) = -71.29909751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.77: real time 0.77
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.86: real time 0.87
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1502182E-04 (-0.4800903E-07)
number of electron 130.0000727 magnetization
augmentation part 40.7592911 magnetization
Broyden mixing:
rms(total) = 0.66371E-04 rms(broyden)= 0.66204E-04
rms(prec ) = 0.10629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
7.6645 3.8836 2.8392 2.4206 1.8736 1.4955 1.1805 1.1805 0.1811 0.2695
0.3143 0.3428 0.4078 0.9474 0.9474 0.7926 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.53483924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18182070
PAW double counting = 7629.03136927 -7290.35577751
entropy T*S EENTRO = -0.05811225
eigenvalues EBANDS = -449.52913654
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31848534 eV
energy without entropy = -71.26037310 energy(sigma->0) = -71.29911459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.00: real time 1.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.09: real time 1.11
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3579382E-05 (-0.2106817E-07)
number of electron 130.0000727 magnetization
augmentation part 40.7592455 magnetization
Broyden mixing:
rms(total) = 0.40944E-04 rms(broyden)= 0.40728E-04
rms(prec ) = 0.69084E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
7.6844 4.5204 2.7946 2.5632 2.0906 1.6243 1.1899 1.1899 0.1811 0.2695
0.3143 0.3428 0.4078 1.1621 0.9367 0.9367 0.7926 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.54606042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18189723
PAW double counting = 7629.03004971 -7290.35379163
entropy T*S EENTRO = -0.05811251
eigenvalues EBANDS = -449.51866153
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31848892 eV
energy without entropy = -71.26037641 energy(sigma->0) = -71.29911809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.18: real time 0.20
SETDIJ: cpu time 0.12: real time 0.14
EDDAV: cpu time 1.70: real time 1.75
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.06: real time 2.18
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1016717E-05 (-0.6997724E-08)
number of electron 130.0000727 magnetization
augmentation part 40.7592613 magnetization
Broyden mixing:
rms(total) = 0.17973E-04 rms(broyden)= 0.17919E-04
rms(prec ) = 0.33495E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6650
7.7623 4.7438 2.9305 2.4738 2.3152 1.6657 0.1811 0.2695 0.3143 0.3428
0.4078 1.4105 1.1744 1.1744 0.9455 0.9455 0.9937 0.7920 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.54886338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18189674
PAW double counting = 7629.01293157 -7290.33660630
entropy T*S EENTRO = -0.05811288
eigenvalues EBANDS = -449.51592591
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31848994 eV
energy without entropy = -71.26037706 energy(sigma->0) = -71.29911898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 2.20: real time 2.29
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.24: real time 2.34
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2954366E-06 (-0.2918688E-08)
number of electron 130.0000727 magnetization
augmentation part 40.7592613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16263.57383177
-1/2 Hartree DENC = -26200.55202013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.18190947
PAW double counting = 7629.01121386 -7290.33522981
entropy T*S EENTRO = -0.05811321
eigenvalues EBANDS = -449.51244064
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.31849023 eV
energy without entropy = -71.26037703 energy(sigma->0) = -71.29911917
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.5932 2 -56.5932 3 -56.5932 4 -56.5932 5 -57.1294
6 -57.1899 7 -57.4259 8 -57.1294 9 -56.9605 10 -56.9605
11 -56.9605 12 -56.9605 13 -56.6241
E-fermi : -0.5198 XC(G=0): -6.2389 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -7.2856 2.00000
3 -6.7923 2.00000
4 -6.7618 2.00000
5 -6.7151 2.00000
6 -6.7151 2.00000
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23 -4.1309 2.00000
24 -4.1251 2.00000
25 -3.9119 2.00000
26 -3.9119 2.00000
27 -3.6187 2.00000
28 -3.5772 2.00000
29 -3.5772 2.00000
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32 -3.4573 2.00000
33 -3.4009 2.00000
34 -3.4009 2.00000
35 -3.3112 2.00000
36 -2.9129 2.00000
37 -2.9129 2.00000
38 -2.9043 2.00000
39 -2.8309 2.00000
40 -2.3284 2.00000
41 -2.1892 2.00000
42 -2.1892 2.00000
43 -1.8778 2.00000
44 -1.7426 2.00000
45 -1.7254 2.00000
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47 -1.6126 2.00000
48 -1.4944 2.00000
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50 -1.4726 2.00000
51 -1.1924 2.00002
52 -1.0775 2.00058
53 -1.0775 2.00058
54 -1.0242 2.00210
55 -0.9654 2.00715
56 -0.9654 2.00715
57 -0.8939 2.02373
58 -0.6880 1.99973
59 -0.6880 1.99973
60 -0.6275 1.78110
61 -0.5275 1.06536
62 -0.3956 0.14186
63 -0.3493 -0.00456
64 -0.3493 -0.00456
65 -0.1765 -0.03570
66 0.0164 -0.00099
67 0.1427 -0.00003
68 0.1972 0.00000
69 0.4889 0.00000
70 0.5623 0.00000
71 0.8104 0.00000
72 1.1757 0.00000
73 1.1757 0.00000
74 1.3807 0.00000
75 1.4159 0.00000
76 2.7064 0.00000
77 2.7064 0.00000
78 3.1168 0.00000
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80 3.2584 0.00000
81 3.7092 0.00000
82 3.7092 0.00000
83 4.7592 0.00000
84 5.4337 0.00000
85 6.5488 0.00000
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87 6.5500 0.00000
88 7.1558 0.00000
89 7.1560 0.00000
90 7.1977 0.00000
91 7.4755 0.00000
92 7.8919 0.00000
93 7.9093 0.00000
94 7.9093 0.00000
95 8.1824 0.00000
96 8.6223 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -8.6310 2.00000
2 -7.3274 2.00000
3 -6.8993 2.00000
4 -6.5707 2.00000
5 -6.2833 2.00000
6 -6.2256 2.00000
7 -6.1712 2.00000
8 -6.0981 2.00000
9 -5.9652 2.00000
10 -5.9261 2.00000
11 -5.8292 2.00000
12 -5.6920 2.00000
13 -5.5977 2.00000
14 -5.2103 2.00000
15 -5.0147 2.00000
16 -4.9006 2.00000
17 -4.8001 2.00000
18 -4.6878 2.00000
19 -4.6311 2.00000
20 -4.6304 2.00000
21 -4.3954 2.00000
22 -4.3374 2.00000
23 -4.1680 2.00000
24 -4.1036 2.00000
25 -3.9595 2.00000
26 -3.8289 2.00000
27 -3.7827 2.00000
28 -3.7087 2.00000
29 -3.5861 2.00000
30 -3.4042 2.00000
31 -3.3797 2.00000
32 -3.3252 2.00000
33 -3.2638 2.00000
34 -3.2503 2.00000
35 -3.0886 2.00000
36 -3.0818 2.00000
37 -3.0563 2.00000
38 -2.9938 2.00000
39 -2.6812 2.00000
40 -2.6598 2.00000
41 -2.4212 2.00000
42 -2.4061 2.00000
43 -2.3330 2.00000
44 -2.3129 2.00000
45 -2.1040 2.00000
46 -2.0057 2.00000
47 -1.9205 2.00000
48 -1.7625 2.00000
49 -1.6956 2.00000
50 -1.6190 2.00000
51 -1.5573 2.00000
52 -1.5494 2.00000
53 -1.4380 2.00000
54 -1.4077 2.00000
55 -1.3839 2.00000
56 -1.2670 2.00000
57 -1.1657 2.00005
58 -1.1595 2.00006
59 -1.0079 2.00300
60 -0.9005 2.02154
61 -0.8813 2.02826
62 -0.7585 2.07061
63 -0.6120 1.69586
64 -0.5902 1.55677
65 -0.5398 1.16857
66 -0.4223 0.27391
67 -0.3350 -0.03054
68 -0.2447 -0.06528
69 -0.1002 -0.01151
70 -0.0855 -0.00885
71 1.3354 0.00000
72 1.7335 0.00000
73 1.9564 0.00000
74 2.1973 0.00000
75 2.4453 0.00000
76 2.5923 0.00000
77 2.6313 0.00000
78 3.3705 0.00000
79 3.7646 0.00000
80 4.2656 0.00000
81 4.5615 0.00000
82 4.7599 0.00000
83 4.8781 0.00000
84 5.1141 0.00000
85 5.5173 0.00000
86 5.9603 0.00000
87 6.2678 0.00000
88 6.7596 0.00000
89 6.8860 0.00000
90 7.0368 0.00000
91 7.1321 0.00000
92 7.7703 0.00000
93 8.0367 0.00000
94 8.1561 0.00000
95 8.2843 0.00000
96 8.9963 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.0069 2.00000
2 -6.8621 2.00000
3 -6.6682 2.00000
4 -6.4361 2.00000
5 -6.0571 2.00000
6 -6.0500 2.00000
7 -5.9224 2.00000
8 -5.6583 2.00000
9 -5.5875 2.00000
10 -5.5643 2.00000
11 -5.5205 2.00000
12 -5.4733 2.00000
13 -5.2647 2.00000
14 -5.0546 2.00000
15 -5.0409 2.00000
16 -4.9107 2.00000
17 -4.8086 2.00000
18 -4.8077 2.00000
19 -4.6443 2.00000
20 -4.6344 2.00000
21 -4.4703 2.00000
22 -4.4210 2.00000
23 -4.2556 2.00000
24 -4.1626 2.00000
25 -4.0603 2.00000
26 -3.8874 2.00000
27 -3.8832 2.00000
28 -3.7513 2.00000
29 -3.7131 2.00000
30 -3.6433 2.00000
31 -3.5248 2.00000
32 -3.4472 2.00000
33 -3.4383 2.00000
34 -3.1306 2.00000
35 -3.0551 2.00000
36 -3.0546 2.00000
37 -3.0358 2.00000
38 -2.9049 2.00000
39 -2.8871 2.00000
40 -2.6003 2.00000
41 -2.5869 2.00000
42 -2.5670 2.00000
43 -2.5641 2.00000
44 -2.4637 2.00000
45 -2.4483 2.00000
46 -2.2731 2.00000
47 -2.1998 2.00000
48 -2.0690 2.00000
49 -1.9411 2.00000
50 -1.8699 2.00000
51 -1.8239 2.00000
52 -1.7660 2.00000
53 -1.7519 2.00000
54 -1.5552 2.00000
55 -1.4021 2.00000
56 -1.3587 2.00000
57 -1.3358 2.00000
58 -1.2988 2.00000
59 -1.1991 2.00002
60 -1.1524 2.00007
61 -1.1062 2.00027
62 -1.0973 2.00035
63 -0.9771 2.00569
64 -0.9619 2.00764
65 -0.7938 2.06559
66 -0.5812 1.49392
67 -0.5678 1.39416
68 -0.4527 0.46639
69 -0.4037 0.17805
70 -0.3086 -0.05999
71 0.0510 -0.00041
72 0.2254 0.00000
73 0.8641 0.00000
74 1.6156 0.00000
75 2.2392 0.00000
76 2.5562 0.00000
77 3.1804 0.00000
78 4.0626 0.00000
79 4.5982 0.00000
80 5.2616 0.00000
81 5.3132 0.00000
82 5.6311 0.00000
83 5.7855 0.00000
84 6.2997 0.00000
85 6.5954 0.00000
86 6.6244 0.00000
87 6.7502 0.00000
88 6.7917 0.00000
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90 7.5189 0.00000
91 7.6235 0.00000
92 7.9411 0.00000
93 8.3071 0.00000
94 8.3927 0.00000
95 8.4665 0.00000
96 8.6303 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
-10.373 0.008 0.001 -0.008 0.000 0.128 -0.001 0.000
0.008 -10.357 -0.004 -0.002 0.005 -0.001 0.125 0.000
0.001 -0.004 -10.314 0.004 0.000 0.000 0.000 0.120
-0.008 -0.002 0.004 -10.357 0.005 0.001 0.000 0.000
0.000 0.005 0.000 0.005 -10.421 0.000 -0.001 0.000
0.128 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.125 0.000 0.000 -0.001 0.000 0.184 0.000
0.000 0.000 0.120 0.000 0.000 0.000 0.000 0.184
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0.000 -0.001 0.000 -0.001 0.133 0.000 0.000 0.000
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0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.000
0.000 0.000 0.011 0.000 0.000 0.000 0.000 -0.001
0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.794 0.015 -0.003 -0.015 0.000 -0.045 -0.006 0.001 0.006 0.000 -0.014 -0.001 0.001 0.003 -0.001 -0.001
0.015 1.726 -0.004 -0.006 0.002 -0.006 0.025 0.001 0.004 0.000 -0.012 0.006 -0.013 0.001 -0.002 -0.008
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0.000 0.002 0.000 0.002 1.611 0.000 0.000 0.000 0.000 0.170 0.000 0.000 0.003 0.000 0.003 -0.001
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0.001 0.001 -0.049 -0.001 0.000 -0.001 0.001 0.175 -0.001 0.000 -0.116 0.019 0.002 0.067 -0.002 0.000
0.006 0.004 0.000 0.025 0.000 0.000 0.003 -0.001 0.171 0.000 -0.012 0.002 0.003 -0.003 0.090 0.000
0.000 0.000 0.000 0.000 0.170 0.000 0.000 0.000 0.000 0.181 0.000 0.000 -0.002 0.000 -0.002 0.000
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-0.001 0.006 0.008 -0.006 0.000 -0.001 -0.002 0.019 0.002 0.000 -0.304 0.139 -0.002 -0.066 0.002 0.000
0.001 -0.013 -0.004 -0.002 0.003 -0.003 0.090 0.002 0.003 -0.002 -0.001 -0.002 0.158 0.004 0.003 -0.007
0.003 0.001 0.013 -0.001 0.000 0.001 0.003 0.067 -0.003 0.000 0.085 -0.066 0.004 0.089 -0.004 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.06: real time 0.06
FORLOC: cpu time 0.01: real time 0.01
FORNL : cpu time 0.86: real time 0.87
STRESS: cpu time 1.04: real time 1.04
FORCOR: cpu time 0.03: real time 0.03
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23053.09132 23053.09132-29842.62741 0.00000 0.00000 0.00000
Hartree 25408.51135 25408.51135-24616.46420 0.00000 0.00000 0.00000
E(xc) -573.86643 -573.86643 -576.36771 0.00000 0.00000 0.00000
Local -50300.86951-50300.86951 52609.60641 0.00000 0.00000 0.00000
n-local -428.70124 -467.05571 -450.92041 -0.66989 0.00000 0.00000
augment 508.06746 508.06746 511.80014 0.00000 0.00000 0.00000
Kinetic 1890.91036 1860.58971 1895.73256 4.42172 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.50499 -15.50499 -7.55135 0.00000 0.00000 0.00000
in kB -46.64405 -46.64405 -22.71690 0.00000 0.00000 0.00000
external pressure = -38.67 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.430E+01 0.430E+01 0.154E+04 0.446E+01 -.446E+01 -.154E+04 -.638E-01 0.638E-01 0.107E+00 0.130E-04 -.130E-04 -.613E-03
0.430E+01 0.430E+01 0.154E+04 -.446E+01 -.446E+01 -.154E+04 0.638E-01 0.638E-01 0.107E+00 -.130E-04 -.130E-04 -.613E-03
-.430E+01 -.430E+01 0.154E+04 0.446E+01 0.446E+01 -.154E+04 -.638E-01 -.638E-01 0.107E+00 0.130E-04 0.130E-04 -.613E-03
0.430E+01 -.430E+01 0.154E+04 -.446E+01 0.446E+01 -.154E+04 0.638E-01 -.638E-01 0.107E+00 -.130E-04 0.130E-04 -.613E-03
-.980E-14 -.683E-14 0.169E+03 -.918E-13 -.624E-13 -.169E+03 0.000E+00 0.000E+00 0.163E+00 0.475E-13 -.405E-13 -.961E-03
-.144E-13 0.596E-13 0.190E+03 -.136E-13 -.208E-13 -.191E+03 0.000E+00 0.000E+00 0.435E+00 0.628E-13 0.495E-13 -.113E-02
0.167E-12 -.242E-13 0.129E+03 -.361E-13 -.286E-13 -.128E+03 0.000E+00 0.000E+00 -.893E+00 -.332E-13 -.128E-13 -.870E-03
0.178E-12 -.419E-12 0.169E+03 -.101E-12 -.566E-13 -.169E+03 0.000E+00 0.000E+00 0.163E+00 -.368E-13 0.246E-13 -.961E-03
-.777E+02 0.777E+02 -.123E+04 0.784E+02 -.784E+02 0.123E+04 -.226E-01 0.226E-01 -.113E+01 0.121E-03 -.121E-03 -.430E-03
0.777E+02 0.777E+02 -.123E+04 -.784E+02 -.784E+02 0.123E+04 0.226E-01 0.226E-01 -.113E+01 -.121E-03 -.121E-03 -.430E-03
-.777E+02 -.777E+02 -.123E+04 0.784E+02 0.784E+02 0.123E+04 -.226E-01 -.226E-01 -.113E+01 0.121E-03 0.121E-03 -.430E-03
0.777E+02 -.777E+02 -.123E+04 -.784E+02 0.784E+02 0.123E+04 0.226E-01 -.226E-01 -.113E+01 -.121E-03 0.121E-03 -.430E-03
-.158E-15 0.316E-12 -.188E+04 -.285E-13 0.295E-13 0.187E+04 0.000E+00 0.000E+00 0.481E+01 0.552E-13 0.980E-14 0.768E-04
-----------------------------------------------------------------------------------------------
0.691E-12 0.121E-11 -.576E+00 -.942E-16 0.153E-13 -.455E-12 0.000E+00 0.278E-16 0.597E+00 0.175E-12 0.449E-13 -.802E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.087702 -0.087702 0.390069
4.21518 1.40506 1.98704 -0.087702 -0.087702 0.390069
1.40506 4.21518 1.98704 0.087702 0.087702 0.390069
4.21518 4.21518 1.98704 -0.087702 0.087702 0.390069
0.00000 0.00000 3.94779 0.000000 0.000000 -0.319108
0.00000 2.81012 3.95242 0.000000 0.000000 -0.596032
2.81012 0.00000 4.00901 0.000000 0.000000 0.301324
2.81012 2.81012 3.94779 0.000000 0.000000 -0.319108
1.40506 1.40506 5.93157 0.657797 -0.657797 -0.317454
4.21518 1.40506 5.93157 -0.657797 -0.657797 -0.317454
1.40506 4.21518 5.93157 0.657797 0.657797 -0.317454
4.21518 4.21518 5.93157 -0.657797 0.657797 -0.317454
0.00000 2.81012 7.57429 0.000000 0.000000 0.642462
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.013532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.31849023 eV
energy without entropy= -71.26037703 energy(sigma->0) = -71.29911917
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.238E+00 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 46.51: real time 48.33
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.92: real time 0.92
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.01: real time 1.03
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9578539E-02 (-0.6931589E+01)
number of electron 130.0000569 magnetization
augmentation part 40.6610568 magnetization
Broyden mixing:
rms(total) = 0.10426E+00 rms(broyden)= 0.10171E+00
rms(prec ) = 0.13204E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26194.95154890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.07714556
PAW double counting = 7629.00676157 -7290.33085807
entropy T*S EENTRO = -0.05587578
eigenvalues EBANDS = -448.66903051
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.32806848 eV
energy without entropy = -71.27219269 energy(sigma->0) = -71.30944322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.14: real time 0.20
SETDIJ: cpu time 0.10: real time 0.13
EDDAV: cpu time 1.91: real time 2.03
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.20: real time 2.42
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1946584E+00 (-0.1500566E+00)
number of electron 130.0000568 magnetization
augmentation part 40.8241285 magnetization
Broyden mixing:
rms(total) = 0.24667E+00 rms(broyden)= 0.24557E+00
rms(prec ) = 0.41988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2586
0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26190.13648734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.05730839
PAW double counting = 7626.74348041 -7288.01278337
entropy T*S EENTRO = -0.02839599
eigenvalues EBANDS = -453.74118665
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.52272690 eV
energy without entropy = -71.49433091 energy(sigma->0) = -71.51326157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.23: real time 1.23
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.31: real time 1.32
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9180660E-01 (-0.4764372E-01)
number of electron 130.0000570 magnetization
augmentation part 40.8072569 magnetization
Broyden mixing:
rms(total) = 0.10958E+00 rms(broyden)= 0.10784E+00
rms(prec ) = 0.17790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3195
0.1570 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26192.83020522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.06061680
PAW double counting = 7627.30232936 -7288.56213799
entropy T*S EENTRO = -0.05721729
eigenvalues EBANDS = -450.93964362
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43092029 eV
energy without entropy = -71.37370301 energy(sigma->0) = -71.41184787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.11: real time 1.12
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.20: real time 1.22
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1197133E-01 (-0.6147485E-02)
number of electron 130.0000569 magnetization
augmentation part 40.7826339 magnetization
Broyden mixing:
rms(total) = 0.48810E-01 rms(broyden)= 0.48656E-01
rms(prec ) = 0.59730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3345
0.1483 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26194.22798070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.06742432
PAW double counting = 7627.55022249 -7288.77103454
entropy T*S EENTRO = -0.05268736
eigenvalues EBANDS = -449.58023084
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41894896 eV
energy without entropy = -71.36626160 energy(sigma->0) = -71.40138651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.11: real time 1.11
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.20: real time 1.21
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2757906E-02 (-0.7542134E-03)
number of electron 130.0000569 magnetization
augmentation part 40.7816920 magnetization
Broyden mixing:
rms(total) = 0.36940E-01 rms(broyden)= 0.36928E-01
rms(prec ) = 0.41378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.1109 1.1109 0.1455 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26194.06485999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.07825330
PAW double counting = 7627.32054693 -7288.53367616
entropy T*S EENTRO = -0.05149141
eigenvalues EBANDS = -449.76030139
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41619106 eV
energy without entropy = -71.36469965 energy(sigma->0) = -71.39902725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.05: real time 1.05
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.13: real time 1.15
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6023316E-03 (-0.9640174E-03)
number of electron 130.0000569 magnetization
augmentation part 40.7644177 magnetization
Broyden mixing:
rms(total) = 0.25986E-01 rms(broyden)= 0.25955E-01
rms(prec ) = 0.31995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
2.1002 0.8692 0.1457 0.2921 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26195.06474089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.09443718
PAW double counting = 7626.00110944 -7287.18662401
entropy T*S EENTRO = -0.05340179
eigenvalues EBANDS = -448.80291097
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41679339 eV
energy without entropy = -71.36339159 energy(sigma->0) = -71.39899279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.43: real time 1.43
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.51: real time 1.53
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2581093E-03 (-0.6016366E-03)
number of electron 130.0000569 magnetization
augmentation part 40.7597212 magnetization
Broyden mixing:
rms(total) = 0.94241E-02 rms(broyden)= 0.92899E-02
rms(prec ) = 0.11892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
2.3376 0.7720 0.7720 0.1456 0.2945 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26195.22990755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.10278386
PAW double counting = 7624.66869053 -7285.84790304
entropy T*S EENTRO = -0.05077268
eigenvalues EBANDS = -448.65476406
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41653528 eV
energy without entropy = -71.36576260 energy(sigma->0) = -71.39961105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.11: real time 1.11
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.19: real time 1.20
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1891542E-03 (-0.1958089E-03)
number of electron 130.0000569 magnetization
augmentation part 40.7601295 magnetization
Broyden mixing:
rms(total) = 0.10484E-01 rms(broyden)= 0.10388E-01
rms(prec ) = 0.13088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7893
2.5003 0.9424 0.9424 0.1456 0.4115 0.3060 0.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26195.14484094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.10261516
PAW double counting = 7624.09559949 -7285.27918174
entropy T*S EENTRO = -0.05145363
eigenvalues EBANDS = -448.73480044
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41672443 eV
energy without entropy = -71.36527081 energy(sigma->0) = -71.39957322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.34: real time 1.34
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.42: real time 1.44
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1719666E-03 (-0.6771272E-04)
number of electron 130.0000569 magnetization
augmentation part 40.7603514 magnetization
Broyden mixing:
rms(total) = 0.25181E-02 rms(broyden)= 0.23927E-02
rms(prec ) = 0.28670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8651
2.5172 1.2185 1.2185 0.8377 0.1456 0.4093 0.3000 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26195.17590213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.10115492
PAW double counting = 7623.77484575 -7284.96160525
entropy T*S EENTRO = -0.05113470
eigenvalues EBANDS = -448.69924871
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41655247 eV
energy without entropy = -71.36541777 energy(sigma->0) = -71.39950757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
POTLOK: cpu time 0.12: real time 0.24
SETDIJ: cpu time 0.13: real time 0.13
EDDAV: cpu time 0.98: real time 0.98
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.28: real time 1.42
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9105213E-05 (-0.7931955E-05)
number of electron 130.0000569 magnetization
augmentation part 40.7620908 magnetization
Broyden mixing:
rms(total) = 0.10594E-02 rms(broyden)= 0.10563E-02
rms(prec ) = 0.12884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8330
2.5174 1.2690 1.2690 0.8358 0.1456 0.2729 0.3006 0.4060 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26195.12336894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.09935260
PAW double counting = 7623.63693909 -7284.82673250
entropy T*S EENTRO = -0.05122472
eigenvalues EBANDS = -448.74686477
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41656157 eV
energy without entropy = -71.36533685 energy(sigma->0) = -71.39948666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.55: real time 1.55
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.58: real time 1.59
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2388842E-06 (-0.8738645E-06)
number of electron 130.0000569 magnetization
augmentation part 40.7620908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16257.22297921
-1/2 Hartree DENC = -26195.12735607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.09931743
PAW double counting = 7623.64094870 -7284.83064012
entropy T*S EENTRO = -0.05112742
eigenvalues EBANDS = -448.74304200
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.41656181 eV
energy without entropy = -71.36543439 energy(sigma->0) = -71.39951934
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6129 2 -56.6129 3 -56.6129 4 -56.6129 5 -57.1475
6 -57.1570 7 -57.5047 8 -57.1475 9 -56.9557 10 -56.9557
11 -56.9557 12 -56.9557 13 -56.4449
E-fermi : -0.5211 XC(G=0): -6.2564 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -9.2770 2.00000
2 -7.2439 2.00000
3 -6.8078 2.00000
4 -6.7903 2.00000
5 -6.7276 2.00000
6 -6.7276 2.00000
7 -6.5691 2.00000
8 -6.5280 2.00000
9 -6.2445 2.00000
10 -6.2209 2.00000
11 -6.0370 2.00000
12 -6.0370 2.00000
13 -5.3857 2.00000
14 -5.3857 2.00000
15 -5.2466 2.00000
16 -5.1780 2.00000
17 -4.5383 2.00000
18 -4.3217 2.00000
19 -4.3032 2.00000
20 -4.2747 2.00000
21 -4.2747 2.00000
22 -4.1972 2.00000
23 -4.1520 2.00000
24 -3.9883 2.00000
25 -3.9088 2.00000
26 -3.9088 2.00000
27 -3.6182 2.00000
28 -3.6182 2.00000
29 -3.5705 2.00000
30 -3.5705 2.00000
31 -3.5371 2.00000
32 -3.4892 2.00000
33 -3.3867 2.00000
34 -3.3867 2.00000
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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62 -0.7499 2.06867
63 -0.6184 1.72494
64 -0.6114 1.68463
65 -0.5289 1.06623
66 -0.4151 0.22772
67 -0.3559 0.00730
68 -0.2387 -0.06265
69 -0.1006 -0.01132
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95 8.2697 0.00000
96 8.9870 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.0199 2.00000
2 -6.8487 2.00000
3 -6.6961 2.00000
4 -6.3595 2.00000
5 -6.1086 2.00000
6 -6.0890 2.00000
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24 -4.0658 2.00000
25 -4.0501 2.00000
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61 -1.1263 2.00016
62 -1.1177 2.00021
63 -0.9698 2.00674
64 -0.9664 2.00719
65 -0.7964 2.06521
66 -0.5830 1.49706
67 -0.5750 1.43804
68 -0.4414 0.38155
69 -0.4083 0.19345
70 -0.3108 -0.05934
71 0.0554 -0.00035
72 0.2370 0.00000
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74 1.6285 0.00000
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90 7.5029 0.00000
91 7.6251 0.00000
92 7.9313 0.00000
93 8.2779 0.00000
94 8.3770 0.00000
95 8.4261 0.00000
96 8.6208 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
-10.380 0.010 0.001 -0.010 0.000 0.129 -0.001 0.000
0.010 -10.364 -0.004 -0.004 0.006 -0.001 0.126 0.001
0.001 -0.004 -10.320 0.004 0.000 0.000 0.001 0.121
-0.010 -0.004 0.004 -10.364 0.006 0.001 0.000 -0.001
0.000 0.006 0.000 0.006 -10.427 0.000 -0.001 0.000
0.129 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.126 0.001 0.000 -0.001 0.000 0.183 0.000
0.000 0.001 0.121 -0.001 0.000 0.000 0.000 0.184
0.001 0.000 -0.001 0.126 -0.001 0.000 0.000 0.000
0.000 -0.001 0.000 -0.001 0.134 0.000 0.000 0.000
0.002 0.005 -0.019 -0.005 0.000 0.000 0.000 0.002
0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
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0.000 0.001 -0.015 -0.001 0.000 0.000 0.000 0.002
0.001 0.000 0.000 -0.010 -0.001 0.000 0.000 0.000
0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.000
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0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.795 0.017 -0.003 -0.017 0.000 -0.043 -0.008 0.001 0.008 0.000 -0.014 0.000 0.001 0.003 -0.001 -0.001
0.017 1.724 -0.004 -0.008 0.003 -0.009 0.029 0.001 0.005 -0.001 -0.012 0.006 -0.012 0.002 -0.001 -0.008
-0.003 -0.004 1.866 0.004 0.000 0.001 0.000 -0.050 0.000 0.000 0.033 0.008 -0.004 0.013 0.004 -0.001
-0.017 -0.008 0.004 1.724 0.003 0.009 0.005 -0.001 0.029 -0.001 0.012 -0.006 -0.001 -0.002 -0.012 0.000
0.000 0.003 0.000 0.003 1.612 0.000 -0.001 0.000 -0.001 0.170 0.000 0.000 0.003 0.000 0.003 -0.001
-0.043 -0.009 0.001 0.009 0.000 0.186 -0.003 -0.001 0.003 0.000 0.014 -0.002 -0.005 0.001 0.005 0.000
-0.008 0.029 0.000 0.005 -0.001 -0.003 0.174 0.002 0.003 0.000 0.016 -0.003 0.092 0.005 0.004 -0.005
0.001 0.001 -0.050 -0.001 0.000 -0.001 0.002 0.178 -0.002 0.000 -0.116 0.019 0.002 0.069 -0.002 0.000
0.008 0.005 0.000 0.029 -0.001 0.003 0.003 -0.002 0.174 0.000 -0.016 0.003 0.004 -0.005 0.092 0.000
0.000 -0.001 0.000 -0.001 0.170 0.000 0.000 0.000 0.000 0.183 0.000 0.000 -0.003 0.000 -0.003 0.000
-0.014 -0.012 0.033 0.012 0.000 0.014 0.016 -0.116 -0.016 0.000 1.123 -0.306 0.000 0.087 0.000 0.000
0.000 0.006 0.008 -0.006 0.000 -0.002 -0.003 0.019 0.003 0.000 -0.306 0.141 -0.003 -0.067 0.003 0.000
0.001 -0.012 -0.004 -0.001 0.003 -0.005 0.092 0.002 0.004 -0.003 0.000 -0.003 0.159 0.005 0.003 -0.007
0.003 0.002 0.013 -0.002 0.000 0.001 0.005 0.069 -0.005 0.000 0.087 -0.067 0.005 0.090 -0.005 0.000
-0.001 -0.001 0.004 -0.012 0.003 0.005 0.004 -0.002 0.092 -0.003 0.000 0.003 0.003 -0.005 0.159 0.000
-0.001 -0.008 -0.001 0.000 -0.001 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000
0.000 0.001 -0.015 -0.001 0.000 0.000 0.000 -0.002 0.000 0.000 -0.009 0.005 0.000 -0.005 0.000 0.000
0.001 0.000 0.001 -0.008 -0.001 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.03: real time 1.03
FORCOR: cpu time 0.02: real time 0.02
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23069.91675 23069.91675-29882.62879 0.00000 0.00000 0.00000
Hartree 25420.86009 25420.86009-24646.28548 0.00000 0.00000 0.00000
E(xc) -573.74595 -573.74595 -576.27407 0.00000 0.00000 0.00000
Local -50329.67802-50329.67802 52678.59892 0.00000 0.00000 0.00000
n-local -429.43140 -467.65839 -451.74943 -0.61331 0.00000 0.00000
augment 508.02827 508.02827 512.04662 0.00000 0.00000 0.00000
Kinetic 1890.20439 1860.44892 1895.94208 4.54323 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.14785 -16.14785 -8.66088 0.00000 0.00000 0.00000
in kB -48.57797 -48.57797 -26.05475 0.00000 0.00000 0.00000
external pressure = -41.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.581E+01 0.581E+01 0.154E+04 0.601E+01 -.601E+01 -.154E+04 -.482E-01 0.482E-01 0.960E-01 0.447E-02 -.447E-02 0.137E-02
0.581E+01 0.581E+01 0.154E+04 -.601E+01 -.601E+01 -.154E+04 0.482E-01 0.482E-01 0.960E-01 -.447E-02 -.447E-02 0.137E-02
-.581E+01 -.581E+01 0.154E+04 0.601E+01 0.601E+01 -.154E+04 -.482E-01 -.482E-01 0.960E-01 0.447E-02 0.447E-02 0.137E-02
0.581E+01 -.581E+01 0.154E+04 -.601E+01 0.601E+01 -.154E+04 0.482E-01 -.482E-01 0.960E-01 -.447E-02 0.447E-02 0.137E-02
-.123E-13 -.572E-13 0.169E+03 -.216E-13 -.872E-14 -.170E+03 0.000E+00 0.000E+00 0.261E+00 -.619E-13 -.328E-13 0.169E-01
-.321E-14 0.155E-12 0.179E+03 0.805E-14 0.216E-13 -.180E+03 0.000E+00 0.000E+00 0.665E+00 -.670E-13 0.200E-13 0.249E-01
0.170E-12 -.202E-13 0.133E+03 0.142E-13 0.563E-13 -.132E+03 0.000E+00 0.000E+00 -.118E+01 0.630E-13 -.310E-13 0.194E-02
0.185E-12 0.322E-12 0.169E+03 -.293E-13 0.284E-13 -.170E+03 0.000E+00 0.000E+00 0.261E+00 0.539E-13 0.111E-13 0.169E-01
-.460E+02 0.460E+02 -.124E+04 0.462E+02 -.462E+02 0.124E+04 -.298E+00 0.298E+00 -.104E+01 -.112E-01 0.112E-01 0.204E-01
0.460E+02 0.460E+02 -.124E+04 -.462E+02 -.462E+02 0.124E+04 0.298E+00 0.298E+00 -.104E+01 0.112E-01 0.112E-01 0.204E-01
-.460E+02 -.460E+02 -.124E+04 0.462E+02 0.462E+02 0.124E+04 -.298E+00 -.298E+00 -.104E+01 -.112E-01 -.112E-01 0.204E-01
0.460E+02 -.460E+02 -.124E+04 -.462E+02 0.462E+02 0.124E+04 0.298E+00 -.298E+00 -.104E+01 0.112E-01 -.112E-01 0.204E-01
0.140E-13 0.567E-13 -.185E+04 -.143E-13 -.131E-13 0.185E+04 0.000E+00 0.000E+00 0.484E+01 0.590E-13 -.354E-13 0.177E-02
-----------------------------------------------------------------------------------------------
0.490E-12 0.131E-11 -.122E+01 -.214E-13 0.224E-13 0.205E-11 -.555E-16 0.111E-15 0.109E+01 0.662E-13 -.111E-12 0.149E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.147303 -0.147303 0.306392
4.21518 1.40506 1.98704 -0.147303 -0.147303 0.306392
1.40506 4.21518 1.98704 0.147303 0.147303 0.306392
4.21518 4.21518 1.98704 -0.147303 0.147303 0.306392
0.00000 0.00000 3.93239 0.000000 0.000000 -0.174199
0.00000 2.81012 3.92367 0.000000 0.000000 -0.039508
2.81012 0.00000 4.02355 0.000000 0.000000 -0.331137
2.81012 2.81012 3.93239 0.000000 0.000000 -0.174199
1.43679 1.37333 5.91626 -0.072866 0.072866 0.023099
4.18345 1.37333 5.91626 0.072866 0.072866 0.023099
1.43679 4.24691 5.91626 -0.072866 -0.072866 0.023099
4.18345 4.24691 5.91626 0.072866 -0.072866 0.023099
0.00000 2.81012 7.60529 0.000000 0.000000 -0.598920
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.025880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.41656181 eV
energy without entropy= -71.36543439 energy(sigma->0) = -71.39951934
d Force = 0.1004541E+00[-0.368E-01, 0.238E+00] d Energy = 0.9807158E-01 0.238E-02
d Force = 0.6361059E+01[ 0.144E+01, 0.113E+02] d Ewald = 0.6350853E+01 0.102E-01
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.278E-01 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.8848
eigenvalue spectrum of G is 0.8848
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 17.12: real time 17.64
----------------------------------------- Iteration 3( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.92: real time 0.92
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.01: real time 1.01
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1055081E-01 (-0.5313032E+00)
number of electron 130.0000550 magnetization
augmentation part 40.7517919 magnetization
Broyden mixing:
rms(total) = 0.35985E-01 rms(broyden)= 0.35226E-01
rms(prec ) = 0.46140E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.45645189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.17203060
PAW double counting = 7623.65698104 -7284.84617490
entropy T*S EENTRO = -0.04972690
eigenvalues EBANDS = -449.09431979
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.42711238 eV
energy without entropy = -71.37738548 energy(sigma->0) = -71.41053675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.44: real time 1.44
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.52: real time 1.53
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1871522E-01 (-0.1269590E-01)
number of electron 130.0000551 magnetization
augmentation part 40.7438620 magnetization
Broyden mixing:
rms(total) = 0.87705E-01 rms(broyden)= 0.87287E-01
rms(prec ) = 0.14521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2688
0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26231.63308506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.15508243
PAW double counting = 7624.85755252 -7286.08860373
entropy T*S EENTRO = -0.06084732
eigenvalues EBANDS = -447.86647588
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.44582760 eV
energy without entropy = -71.38498028 energy(sigma->0) = -71.42554516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.32: real time 1.32
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.40: real time 1.41
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1272482E-01 (-0.4812220E-02)
number of electron 130.0000550 magnetization
augmentation part 40.7549957 magnetization
Broyden mixing:
rms(total) = 0.38957E-01 rms(broyden)= 0.38327E-01
rms(prec ) = 0.65988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2708
0.1504 0.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.54711064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.15955120
PAW double counting = 7624.73828618 -7285.97549083
entropy T*S EENTRO = -0.04987295
eigenvalues EBANDS = -448.94901519
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43310278 eV
energy without entropy = -71.38322983 energy(sigma->0) = -71.41647846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.24: real time 1.24
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.32: real time 1.33
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1787582E-02 (-0.9045743E-03)
number of electron 130.0000550 magnetization
augmentation part 40.7597619 magnetization
Broyden mixing:
rms(total) = 0.13277E-01 rms(broyden)= 0.13201E-01
rms(prec ) = 0.16242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
0.5307 0.3641 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.18308838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16132249
PAW double counting = 7624.86889590 -7286.11677468
entropy T*S EENTRO = -0.05176198
eigenvalues EBANDS = -449.30045799
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43131520 eV
energy without entropy = -71.37955322 energy(sigma->0) = -71.41406120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.44: real time 1.44
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.53: real time 1.54
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5265973E-04 (-0.6721125E-04)
number of electron 130.0000550 magnetization
augmentation part 40.7578853 magnetization
Broyden mixing:
rms(total) = 0.93297E-02 rms(broyden)= 0.93262E-02
rms(prec ) = 0.10319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
1.0788 0.8193 0.3205 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.25993978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16136480
PAW double counting = 7625.20503154 -7286.45826649
entropy T*S EENTRO = -0.05218864
eigenvalues EBANDS = -449.21781342
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43126254 eV
energy without entropy = -71.37907390 energy(sigma->0) = -71.41386632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.12: real time 1.12
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.20: real time 1.22
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1840086E-03 (-0.5945530E-04)
number of electron 130.0000550 magnetization
augmentation part 40.7578910 magnetization
Broyden mixing:
rms(total) = 0.71385E-02 rms(broyden)= 0.71287E-02
rms(prec ) = 0.86452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
2.2433 0.8405 0.1450 0.3079 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.10029402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16258917
PAW double counting = 7625.79641096 -7287.06600369
entropy T*S EENTRO = -0.05147590
eigenvalues EBANDS = -449.36322251
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43144654 eV
energy without entropy = -71.37997064 energy(sigma->0) = -71.41428791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.22
SETDIJ: cpu time 0.13: real time 0.13
EDDAV: cpu time 4.70: real time 4.71
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 5.10: real time 5.13
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7669743E-04 (-0.5407133E-04)
number of electron 130.0000550 magnetization
augmentation part 40.7565047 magnetization
Broyden mixing:
rms(total) = 0.37312E-02 rms(broyden)= 0.36889E-02
rms(prec ) = 0.46497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
2.3682 0.7779 0.1451 0.4888 0.3163 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.04236586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16266544
PAW double counting = 7626.43400951 -7287.72108921
entropy T*S EENTRO = -0.05217367
eigenvalues EBANDS = -449.40311890
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43152324 eV
energy without entropy = -71.37934957 energy(sigma->0) = -71.41413202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.34: real time 1.34
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.43: real time 1.44
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1115409E-04 (-0.1506874E-04)
number of electron 130.0000550 magnetization
augmentation part 40.7563747 magnetization
Broyden mixing:
rms(total) = 0.18222E-02 rms(broyden)= 0.17833E-02
rms(prec ) = 0.21875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8042
2.5135 0.9834 0.9834 0.1451 0.4110 0.3168 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26230.03921889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16215707
PAW double counting = 7626.48963493 -7287.77917161
entropy T*S EENTRO = -0.05196021
eigenvalues EBANDS = -449.40350283
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43151209 eV
energy without entropy = -71.37955188 energy(sigma->0) = -71.41419202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 2.39: real time 2.56
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.06: real time 0.07
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.49: real time 2.67
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4528811E-06 (-0.2185546E-05)
number of electron 130.0000550 magnetization
augmentation part 40.7568965 magnetization
Broyden mixing:
rms(total) = 0.79746E-03 rms(broyden)= 0.79108E-03
rms(prec ) = 0.98189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
2.5107 1.1671 1.1671 0.7258 0.1451 0.4153 0.3143 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26229.98280178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16117168
PAW double counting = 7626.51814378 -7287.81123472
entropy T*S EENTRO = -0.05202682
eigenvalues EBANDS = -449.45531323
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43151164 eV
energy without entropy = -71.37948482 energy(sigma->0) = -71.41416936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.66: real time 1.67
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.71: real time 1.73
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9546930E-06 (-0.5903896E-06)
number of electron 130.0000550 magnetization
augmentation part 40.7568965 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16292.81819100
-1/2 Hartree DENC = -26229.96362621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.16085255
PAW double counting = 7626.52448470 -7287.81767369
entropy T*S EENTRO = -0.05198014
eigenvalues EBANDS = -449.47411734
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43151068 eV
energy without entropy = -71.37953054 energy(sigma->0) = -71.41418397
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6206 2 -56.6206 3 -56.6206 4 -56.6206 5 -57.1475
6 -57.1638 7 -57.4850 8 -57.1475 9 -56.9501 10 -56.9501
11 -56.9501 12 -56.9501 13 -56.4976
E-fermi : -0.5207 XC(G=0): -6.2342 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -7.2577 2.00000
3 -6.8005 2.00000
4 -6.7942 2.00000
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57 -0.8992 2.02227
58 -0.6985 2.01902
59 -0.6985 2.01902
60 -0.6294 1.78643
61 -0.5207 1.00059
62 -0.4008 0.16050
63 -0.3446 -0.01575
64 -0.3446 -0.01575
65 -0.1862 -0.03955
66 -0.0088 -0.00177
67 0.1016 -0.00010
68 0.2182 0.00000
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70 0.5473 0.00000
71 0.8081 0.00000
72 1.1796 0.00000
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91 7.4983 0.00000
92 7.8838 0.00000
93 7.9076 0.00000
94 7.9076 0.00000
95 8.2008 0.00000
96 8.6250 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -7.3383 2.00000
3 -6.8501 2.00000
4 -6.5885 2.00000
5 -6.3271 2.00000
6 -6.2223 2.00000
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9 -5.9688 2.00000
10 -5.9253 2.00000
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12 -5.7145 2.00000
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14 -5.1790 2.00000
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17 -4.7627 2.00000
18 -4.6890 2.00000
19 -4.6253 2.00000
20 -4.5239 2.00000
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22 -4.3095 2.00000
23 -4.1126 2.00000
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25 -3.9378 2.00000
26 -3.8194 2.00000
27 -3.8051 2.00000
28 -3.7045 2.00000
29 -3.6061 2.00000
30 -3.4432 2.00000
31 -3.3620 2.00000
32 -3.3212 2.00000
33 -3.2715 2.00000
34 -3.1867 2.00000
35 -3.0985 2.00000
36 -3.0786 2.00000
37 -3.0486 2.00000
38 -2.9668 2.00000
39 -2.6964 2.00000
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42 -2.4387 2.00000
43 -2.3142 2.00000
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54 -1.4152 2.00000
55 -1.4060 2.00000
56 -1.2575 2.00000
57 -1.1956 2.00002
58 -1.1638 2.00005
59 -1.0005 2.00359
60 -0.9147 2.01758
61 -0.9006 2.02182
62 -0.7527 2.06952
63 -0.6133 1.69848
64 -0.6126 1.69415
65 -0.5337 1.10972
66 -0.4114 0.21125
67 -0.3528 0.00115
68 -0.2381 -0.06258
69 -0.0944 -0.01022
70 -0.0923 -0.00985
71 1.3242 0.00000
72 1.7122 0.00000
73 1.9547 0.00000
74 2.1980 0.00000
75 2.4480 0.00000
76 2.5694 0.00000
77 2.6312 0.00000
78 3.3743 0.00000
79 3.7456 0.00000
80 4.2718 0.00000
81 4.5667 0.00000
82 4.7707 0.00000
83 4.8706 0.00000
84 5.1175 0.00000
85 5.5239 0.00000
86 5.9663 0.00000
87 6.2749 0.00000
88 6.7645 0.00000
89 6.8763 0.00000
90 7.0327 0.00000
91 7.1693 0.00000
92 7.7919 0.00000
93 8.0144 0.00000
94 8.1546 0.00000
95 8.2939 0.00000
96 8.9944 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.0194 2.00000
2 -6.8508 2.00000
3 -6.6930 2.00000
4 -6.3782 2.00000
5 -6.1026 2.00000
6 -6.0830 2.00000
7 -5.9176 2.00000
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12 -5.5062 2.00000
13 -5.2412 2.00000
14 -5.0542 2.00000
15 -5.0176 2.00000
16 -4.9146 2.00000
17 -4.8323 2.00000
18 -4.7752 2.00000
19 -4.6163 2.00000
20 -4.6091 2.00000
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22 -4.3752 2.00000
23 -4.2277 2.00000
24 -4.0754 2.00000
25 -4.0685 2.00000
26 -3.8776 2.00000
27 -3.8622 2.00000
28 -3.7574 2.00000
29 -3.7079 2.00000
30 -3.6551 2.00000
31 -3.5405 2.00000
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33 -3.4083 2.00000
34 -3.1517 2.00000
35 -3.1149 2.00000
36 -3.0622 2.00000
37 -3.0536 2.00000
38 -2.9443 2.00000
39 -2.8646 2.00000
40 -2.6286 2.00000
41 -2.5852 2.00000
42 -2.5740 2.00000
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60 -1.1524 2.00007
61 -1.1235 2.00017
62 -1.1178 2.00020
63 -0.9725 2.00634
64 -0.9656 2.00724
65 -0.7963 2.06507
66 -0.5823 1.49538
67 -0.5719 1.41853
68 -0.4423 0.38965
69 -0.4078 0.19344
70 -0.3109 -0.05898
71 0.0558 -0.00036
72 0.2338 0.00000
73 0.8654 0.00000
74 1.6268 0.00000
75 2.2290 0.00000
76 2.5788 0.00000
77 3.1765 0.00000
78 4.0667 0.00000
79 4.5975 0.00000
80 5.2701 0.00000
81 5.3123 0.00000
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83 5.7763 0.00000
84 6.3097 0.00000
85 6.5918 0.00000
86 6.6227 0.00000
87 6.7547 0.00000
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92 7.9488 0.00000
93 8.3102 0.00000
94 8.4013 0.00000
95 8.4689 0.00000
96 8.6347 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
-10.383 0.009 0.002 -0.009 0.000 0.129 -0.001 0.000
0.009 -10.367 -0.004 -0.004 0.006 -0.001 0.126 0.001
0.002 -0.004 -10.322 0.004 0.000 0.000 0.001 0.121
-0.009 -0.004 0.004 -10.367 0.006 0.001 0.000 -0.001
0.000 0.006 0.000 0.006 -10.430 0.000 -0.001 0.000
0.129 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.126 0.001 0.000 -0.001 0.000 0.183 0.000
0.000 0.001 0.121 -0.001 0.000 0.000 0.000 0.184
0.001 0.000 -0.001 0.126 -0.001 0.000 0.000 0.000
0.000 -0.001 0.000 -0.001 0.134 0.000 0.000 0.000
0.002 0.005 -0.019 -0.005 0.000 0.000 0.000 0.002
0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
-0.001 -0.010 0.000 0.000 -0.001 0.000 0.002 0.000
0.000 0.001 -0.015 -0.001 0.000 0.000 0.000 0.002
0.001 0.000 0.000 -0.010 -0.001 0.000 0.000 0.000
0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.000
0.000 0.000 0.011 0.000 0.000 0.000 0.000 -0.001
0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
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0.017 1.723 -0.004 -0.008 0.003 -0.008 0.030 0.001 0.005 -0.001 -0.012 0.006 -0.012 0.001 -0.002 -0.008
-0.003 -0.004 1.868 0.004 0.000 0.001 0.000 -0.051 0.000 0.000 0.034 0.007 -0.004 0.012 0.004 -0.001
-0.017 -0.008 0.004 1.723 0.003 0.008 0.005 -0.001 0.030 -0.001 0.012 -0.006 -0.002 -0.001 -0.012 0.000
0.000 0.003 0.000 0.003 1.612 0.000 -0.001 0.000 -0.001 0.170 0.000 0.000 0.003 0.000 0.003 -0.001
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-0.007 0.030 0.000 0.005 -0.001 -0.002 0.176 0.001 0.003 0.000 0.016 -0.003 0.093 0.004 0.004 -0.005
0.001 0.001 -0.051 -0.001 0.000 -0.002 0.001 0.180 -0.001 0.000 -0.116 0.019 0.002 0.069 -0.002 0.000
0.007 0.005 0.000 0.030 -0.001 0.002 0.003 -0.001 0.176 0.000 -0.016 0.003 0.004 -0.004 0.093 0.000
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-0.014 -0.012 0.034 0.012 0.000 0.015 0.016 -0.116 -0.016 0.000 1.123 -0.308 0.000 0.087 0.000 0.000
0.000 0.006 0.007 -0.006 0.000 -0.002 -0.003 0.019 0.003 0.000 -0.308 0.142 -0.003 -0.068 0.003 0.000
0.001 -0.012 -0.004 -0.002 0.003 -0.005 0.093 0.002 0.004 -0.003 0.000 -0.003 0.160 0.004 0.004 -0.007
0.003 0.001 0.012 -0.001 0.000 0.001 0.004 0.069 -0.004 0.000 0.087 -0.068 0.004 0.091 -0.004 0.000
-0.001 -0.002 0.004 -0.012 0.003 0.005 0.004 -0.002 0.093 -0.003 0.000 0.003 0.004 -0.004 0.160 0.000
-0.001 -0.008 -0.001 0.000 -0.001 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000
0.000 0.001 -0.015 -0.001 0.000 0.000 0.000 -0.002 0.000 0.000 -0.009 0.005 0.000 -0.005 0.000 0.000
0.001 0.000 0.001 -0.008 -0.001 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.04: real time 1.04
FORCOR: cpu time 0.02: real time 0.02
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23106.70694 23106.70694-29920.61427 0.00000 0.00000 0.00000
Hartree 25455.09454 25455.09454-24680.27079 0.00000 0.00000 0.00000
E(xc) -573.80998 -573.80998 -576.36436 0.00000 0.00000 0.00000
Local -50400.69354-50400.69354 52750.25985 0.00000 0.00000 0.00000
n-local -428.98116 -467.32159 -451.02321 -0.57179 0.00000 0.00000
augment 507.97652 507.97652 512.01923 0.00000 0.00000 0.00000
Kinetic 1890.13513 1860.54048 1896.15521 4.46189 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.84983 -15.84983 -8.14907 0.00000 0.00000 0.00000
in kB -47.68143 -47.68143 -24.51506 0.00000 0.00000 0.00000
external pressure = -39.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.530E+01 0.530E+01 0.154E+04 0.548E+01 -.548E+01 -.154E+04 -.493E-01 0.493E-01 0.918E-01 0.289E-02 -.289E-02 -.228E-02
0.530E+01 0.530E+01 0.154E+04 -.548E+01 -.548E+01 -.154E+04 0.493E-01 0.493E-01 0.918E-01 -.289E-02 -.289E-02 -.228E-02
-.530E+01 -.530E+01 0.154E+04 0.548E+01 0.548E+01 -.154E+04 -.493E-01 -.493E-01 0.918E-01 0.289E-02 0.289E-02 -.228E-02
0.530E+01 -.530E+01 0.154E+04 -.548E+01 0.548E+01 -.154E+04 0.493E-01 -.493E-01 0.918E-01 -.289E-02 0.289E-02 -.228E-02
-.308E-13 -.877E-13 0.169E+03 0.774E-14 -.660E-13 -.169E+03 0.000E+00 0.000E+00 0.295E+00 -.978E-13 0.468E-13 0.113E-01
-.251E-13 0.248E-12 0.179E+03 0.706E-13 0.495E-13 -.180E+03 0.000E+00 0.000E+00 0.655E+00 -.107E-12 -.522E-13 0.548E-02
0.172E-12 -.107E-13 0.133E+03 -.149E-13 -.583E-15 -.132E+03 0.000E+00 0.000E+00 -.108E+01 0.100E-12 0.204E-13 0.185E-01
0.187E-12 0.148E-12 0.169E+03 -.856E-13 -.426E-13 -.169E+03 0.000E+00 0.000E+00 0.295E+00 0.982E-13 -.235E-13 0.113E-01
-.508E+02 0.508E+02 -.124E+04 0.511E+02 -.511E+02 0.124E+04 -.270E+00 0.270E+00 -.110E+01 0.625E-02 -.625E-02 0.993E-02
0.508E+02 0.508E+02 -.124E+04 -.511E+02 -.511E+02 0.124E+04 0.270E+00 0.270E+00 -.110E+01 -.625E-02 -.625E-02 0.993E-02
-.508E+02 -.508E+02 -.124E+04 0.511E+02 0.511E+02 0.124E+04 -.270E+00 -.270E+00 -.110E+01 0.625E-02 0.625E-02 0.993E-02
0.508E+02 -.508E+02 -.124E+04 -.511E+02 0.511E+02 0.124E+04 0.270E+00 -.270E+00 -.110E+01 -.625E-02 0.625E-02 0.993E-02
0.148E-13 0.444E-12 -.186E+04 0.283E-13 0.153E-13 0.185E+04 0.000E+00 0.000E+00 0.484E+01 0.280E-13 0.340E-13 0.234E-01
-----------------------------------------------------------------------------------------------
-.109E-11 0.144E-11 -.105E+01 0.701E-14 -.273E-13 0.114E-11 0.000E+00 -.555E-16 0.993E+00 -.951E-14 0.339E-13 0.100E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.137278 -0.137278 0.263802
4.21518 1.40506 1.98704 -0.137278 -0.137278 0.263802
1.40506 4.21518 1.98704 0.137278 0.137278 0.263802
4.21518 4.21518 1.98704 -0.137278 0.137278 0.263802
0.00000 0.00000 3.92559 0.000000 0.000000 -0.095750
0.00000 2.81012 3.92212 0.000000 0.000000 -0.048877
2.81012 0.00000 4.01061 0.000000 0.000000 -0.115101
2.81012 2.81012 3.92559 0.000000 0.000000 -0.095750
1.43395 1.37617 5.91716 0.045351 -0.045351 -0.110678
4.18629 1.37617 5.91716 -0.045351 -0.045351 -0.110678
1.43395 4.24407 5.91716 0.045351 0.045351 -0.110678
4.18629 4.24407 5.91716 -0.045351 0.045351 -0.110678
0.00000 2.81012 7.58189 0.000000 0.000000 -0.257020
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.043359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.43151068 eV
energy without entropy= -71.37953054 energy(sigma->0) = -71.41418397
d Force = 0.1495745E-01[ 0.745E-02, 0.225E-01] d Energy = 0.1494887E-01 0.858E-05
d Force =-0.3559504E+02[-0.357E+02,-0.355E+02] d Ewald =-0.3559521E+02 0.173E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.798E-02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.6043
eigenvalue spectrum of G is 0.6043
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 20.79: real time 21.13
----------------------------------------- Iteration 4( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.92: real time 0.92
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.01: real time 1.01
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4830058E-02 (-0.2498771E+00)
number of electron 130.0000494 magnetization
augmentation part 40.7479521 magnetization
Broyden mixing:
rms(total) = 0.15410E-01 rms(broyden)= 0.14801E-01
rms(prec ) = 0.17799E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26278.07073086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22946040
PAW double counting = 7626.53127154 -7287.82432333
entropy T*S EENTRO = -0.04986523
eigenvalues EBANDS = -449.92532971
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43634169 eV
energy without entropy = -71.38647646 energy(sigma->0) = -71.41971995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 2.12: real time 2.14
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.08: real time 0.09
MIXING: cpu time 0.01: real time 0.01
--------------------------------------------
LOOP: cpu time 2.25: real time 2.28
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4816663E-02 (-0.4028288E-02)
number of electron 130.0000494 magnetization
augmentation part 40.7494524 magnetization
Broyden mixing:
rms(total) = 0.34673E-01 rms(broyden)= 0.34522E-01
rms(prec ) = 0.60450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2568
0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26278.23441245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22197869
PAW double counting = 7627.57140206 -7288.90613803
entropy T*S EENTRO = -0.05378689
eigenvalues EBANDS = -449.71337723
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.44115836 eV
energy without entropy = -71.38737147 energy(sigma->0) = -71.42322939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
POTLOK: cpu time 0.12: real time 0.12
SETDIJ: cpu time 0.03: real time 0.04
EDDAV: cpu time 1.70: real time 1.76
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.91: real time 1.98
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2013187E-02 (-0.7134311E-03)
number of electron 130.0000494 magnetization
augmentation part 40.7522041 magnetization
Broyden mixing:
rms(total) = 0.14099E-01 rms(broyden)= 0.13880E-01
rms(prec ) = 0.19934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
0.1469 0.4626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.92463474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22324007
PAW double counting = 7627.64751787 -7288.98549092
entropy T*S EENTRO = -0.05017346
eigenvalues EBANDS = -450.02277949
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43914517 eV
energy without entropy = -71.38897171 energy(sigma->0) = -71.42242068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.31: real time 1.31
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.40: real time 1.41
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1428178E-03 (-0.8617272E-04)
number of electron 130.0000494 magnetization
augmentation part 40.7538970 magnetization
Broyden mixing:
rms(total) = 0.86603E-02 rms(broyden)= 0.86494E-02
rms(prec ) = 0.10192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
0.5213 0.5213 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.74063065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22447067
PAW double counting = 7627.88879023 -7289.23487957
entropy T*S EENTRO = -0.05062677
eigenvalues EBANDS = -450.19930176
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43900235 eV
energy without entropy = -71.38837558 energy(sigma->0) = -71.42212676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.28: real time 1.28
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.36: real time 1.37
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1539522E-04 (-0.1685188E-04)
number of electron 130.0000494 magnetization
augmentation part 40.7525690 magnetization
Broyden mixing:
rms(total) = 0.70197E-02 rms(broyden)= 0.70178E-02
rms(prec ) = 0.81786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
2.0240 0.8957 0.1452 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.79177887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22460137
PAW double counting = 7628.21377792 -7289.56565911
entropy T*S EENTRO = -0.05086129
eigenvalues EBANDS = -450.14227327
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43901775 eV
energy without entropy = -71.38815645 energy(sigma->0) = -71.42206398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
POTLOK: cpu time 0.19: real time 0.19
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.05: real time 1.05
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.30: real time 1.32
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8127818E-04 (-0.5172305E-04)
number of electron 130.0000494 magnetization
augmentation part 40.7527395 magnetization
Broyden mixing:
rms(total) = 0.31143E-02 rms(broyden)= 0.31093E-02
rms(prec ) = 0.40128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
2.3442 0.8399 0.1448 0.3176 0.4547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.57813808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22632151
PAW double counting = 7629.25120958 -7290.62788772
entropy T*S EENTRO = -0.05039249
eigenvalues EBANDS = -450.33338732
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43909902 eV
energy without entropy = -71.38870653 energy(sigma->0) = -71.42230153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 3.26: real time 3.34
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 3.34: real time 3.43
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3409456E-05 (-0.8082294E-05)
number of electron 130.0000494 magnetization
augmentation part 40.7521359 magnetization
Broyden mixing:
rms(total) = 0.11585E-02 rms(broyden)= 0.11465E-02
rms(prec ) = 0.13807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
2.4742 0.8627 0.8627 0.1449 0.3098 0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.58372102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22612883
PAW double counting = 7629.45053608 -7290.83213707
entropy T*S EENTRO = -0.05073831
eigenvalues EBANDS = -450.32233960
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43909562 eV
energy without entropy = -71.38835730 energy(sigma->0) = -71.42218284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.28: real time 1.28
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.36: real time 1.37
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4547288E-05 (-0.2266732E-05)
number of electron 130.0000494 magnetization
augmentation part 40.7523667 magnetization
Broyden mixing:
rms(total) = 0.13677E-02 rms(broyden)= 0.13592E-02
rms(prec ) = 0.17011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
2.6001 1.0926 1.0926 0.1449 0.4226 0.3142 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.55505912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22561599
PAW double counting = 7629.52401827 -7290.90876551
entropy T*S EENTRO = -0.05058683
eigenvalues EBANDS = -450.34749847
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43910016 eV
energy without entropy = -71.38851333 energy(sigma->0) = -71.42223789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.00: real time 1.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.09: real time 1.10
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2555764E-05 (-0.1104322E-05)
number of electron 130.0000494 magnetization
augmentation part 40.7524968 magnetization
Broyden mixing:
rms(total) = 0.52409E-03 rms(broyden)= 0.51353E-03
rms(prec ) = 0.61301E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
2.5720 1.2839 1.2839 0.8027 0.1449 0.4195 0.3115 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.53683598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22527951
PAW double counting = 7629.55501795 -7290.94120037
entropy T*S EENTRO = -0.05067068
eigenvalues EBANDS = -450.36386353
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43909761 eV
energy without entropy = -71.38842693 energy(sigma->0) = -71.42220738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.82: real time 0.83
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.86: real time 0.88
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4251524E-06 (-0.1811470E-06)
number of electron 130.0000494 magnetization
augmentation part 40.7524968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16341.30081705
-1/2 Hartree DENC = -26277.51811723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.22508834
PAW double counting = 7629.55147107 -7290.93738801
entropy T*S EENTRO = -0.05065220
eigenvalues EBANDS = -450.38267550
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43909803 eV
energy without entropy = -71.38844583 energy(sigma->0) = -71.42221396
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6261 2 -56.6261 3 -56.6261 4 -56.6261 5 -57.1531
6 -57.1659 7 -57.4917 8 -57.1531 9 -56.9540 10 -56.9540
11 -56.9540 12 -56.9540 13 -56.5024
E-fermi : -0.5205 XC(G=0): -6.2278 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -9.2897 2.00000
2 -7.2679 2.00000
3 -6.8140 2.00000
4 -6.8075 2.00000
5 -6.7392 2.00000
6 -6.7392 2.00000
7 -6.5849 2.00000
8 -6.5363 2.00000
9 -6.2560 2.00000
10 -6.2284 2.00000
11 -6.0484 2.00000
12 -6.0484 2.00000
13 -5.4249 2.00000
14 -5.4249 2.00000
15 -5.2680 2.00000
16 -5.2103 2.00000
17 -4.5833 2.00000
18 -4.3488 2.00000
19 -4.3036 2.00000
20 -4.3036 2.00000
21 -4.3015 2.00000
22 -4.2011 2.00000
23 -4.1467 2.00000
24 -4.0462 2.00000
25 -3.9191 2.00000
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band No. band energies occupation
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63 -0.6157 1.71337
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65 -0.5349 1.12141
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68 -0.2360 -0.06186
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96 8.9949 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
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2 -6.8643 2.00000
3 -6.7053 2.00000
4 -6.3874 2.00000
5 -6.1165 2.00000
6 -6.0972 2.00000
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63 -0.9726 2.00631
64 -0.9664 2.00710
65 -0.7964 2.06499
66 -0.5825 1.49818
67 -0.5715 1.41695
68 -0.4394 0.37275
69 -0.4073 0.19169
70 -0.3112 -0.05860
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92 7.9555 0.00000
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95 8.4813 0.00000
96 8.6405 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
-10.385 0.009 0.002 -0.009 0.000 0.129 -0.001 0.000
0.009 -10.369 -0.004 -0.004 0.006 -0.001 0.126 0.001
0.002 -0.004 -10.324 0.004 0.000 0.000 0.001 0.121
-0.009 -0.004 0.004 -10.369 0.006 0.001 0.000 -0.001
0.000 0.006 0.000 0.006 -10.432 0.000 -0.001 0.000
0.129 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.126 0.001 0.000 -0.001 0.000 0.183 0.000
0.000 0.001 0.121 -0.001 0.000 0.000 0.000 0.184
0.001 0.000 -0.001 0.126 -0.001 0.000 0.000 0.000
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0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
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0.016 1.723 -0.004 -0.008 0.004 -0.008 0.032 0.001 0.006 -0.001 -0.012 0.006 -0.012 0.001 -0.001 -0.007
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0.000 0.004 0.000 0.004 1.612 0.000 -0.001 0.000 -0.001 0.170 0.000 0.000 0.003 0.000 0.003 -0.001
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0.001 0.001 -0.051 -0.001 0.000 -0.002 0.001 0.181 -0.001 0.000 -0.116 0.019 0.002 0.070 -0.002 0.000
0.007 0.006 -0.001 0.032 -0.001 0.002 0.003 -0.001 0.177 0.000 -0.015 0.003 0.004 -0.004 0.094 0.000
0.000 -0.001 0.000 -0.001 0.170 0.000 0.000 0.000 0.000 0.185 0.000 0.000 -0.003 0.000 -0.003 0.000
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0.000 0.006 0.007 -0.006 0.000 -0.002 -0.003 0.019 0.003 0.000 -0.309 0.142 -0.003 -0.068 0.003 0.000
0.001 -0.012 -0.004 -0.001 0.003 -0.005 0.094 0.002 0.004 -0.003 0.000 -0.003 0.160 0.004 0.004 -0.007
0.003 0.001 0.012 -0.001 0.000 0.001 0.004 0.070 -0.004 0.000 0.088 -0.068 0.004 0.091 -0.004 0.000
-0.001 -0.001 0.004 -0.012 0.003 0.005 0.004 -0.002 0.094 -0.003 0.000 0.003 0.004 -0.004 0.160 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.65: real time 1.65
FORCOR: cpu time 0.04: real time 0.04
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23159.84887 23159.84887-29978.41549 0.00000 0.00000 0.00000
Hartree 25504.72616 25504.72616-24732.04613 0.00000 0.00000 0.00000
E(xc) -573.88105 -573.88105 -576.45648 0.00000 0.00000 0.00000
Local -50503.43480-50503.43480 52859.51752 0.00000 0.00000 0.00000
n-local -428.60465 -466.97349 -450.43757 -0.53787 0.00000 0.00000
augment 507.91788 507.91788 512.00593 0.00000 0.00000 0.00000
Kinetic 1890.06320 1860.74336 1896.43404 4.48122 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.51947 -15.51947 -7.70892 0.00000 0.00000 0.00000
in kB -46.68760 -46.68760 -23.19094 0.00000 0.00000 0.00000
external pressure = -38.86 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.506E+01 0.506E+01 0.154E+04 0.524E+01 -.524E+01 -.154E+04 -.483E-01 0.483E-01 0.893E-01 0.231E-03 -.231E-03 0.668E-03
0.506E+01 0.506E+01 0.154E+04 -.524E+01 -.524E+01 -.154E+04 0.483E-01 0.483E-01 0.893E-01 -.231E-03 -.231E-03 0.668E-03
-.506E+01 -.506E+01 0.154E+04 0.524E+01 0.524E+01 -.154E+04 -.483E-01 -.483E-01 0.893E-01 0.231E-03 0.231E-03 0.668E-03
0.506E+01 -.506E+01 0.154E+04 -.524E+01 0.524E+01 -.154E+04 0.483E-01 -.483E-01 0.893E-01 -.231E-03 0.231E-03 0.668E-03
-.187E-13 -.381E-13 0.169E+03 -.135E-13 -.360E-13 -.170E+03 0.000E+00 0.000E+00 0.313E+00 -.472E-13 0.433E-13 0.904E-02
-.200E-13 0.183E-12 0.177E+03 0.566E-13 0.639E-13 -.178E+03 0.000E+00 0.000E+00 0.655E+00 0.231E-13 -.289E-14 0.794E-02
0.183E-12 -.233E-13 0.135E+03 0.268E-13 0.140E-13 -.134E+03 0.000E+00 0.000E+00 -.106E+01 0.693E-13 0.712E-13 0.989E-02
0.178E-12 0.395E-12 0.169E+03 0.112E-13 0.357E-13 -.170E+03 0.000E+00 0.000E+00 0.313E+00 0.889E-14 -.375E-13 0.904E-02
-.496E+02 0.496E+02 -.124E+04 0.499E+02 -.499E+02 0.124E+04 -.288E+00 0.288E+00 -.112E+01 -.166E-02 0.166E-02 0.939E-02
0.496E+02 0.496E+02 -.124E+04 -.499E+02 -.499E+02 0.124E+04 0.288E+00 0.288E+00 -.112E+01 0.166E-02 0.166E-02 0.939E-02
-.496E+02 -.496E+02 -.124E+04 0.499E+02 0.499E+02 0.124E+04 -.288E+00 -.288E+00 -.112E+01 -.166E-02 -.166E-02 0.939E-02
0.496E+02 -.496E+02 -.124E+04 -.499E+02 0.499E+02 0.124E+04 0.288E+00 -.288E+00 -.112E+01 0.166E-02 -.166E-02 0.939E-02
0.130E-13 -.980E-13 -.186E+04 -.143E-13 -.131E-13 0.185E+04 0.000E+00 0.000E+00 0.484E+01 0.182E-12 0.320E-13 0.419E-02
-----------------------------------------------------------------------------------------------
-.351E-11 0.154E-11 -.998E+00 -.214E-13 0.822E-14 -.227E-12 -.555E-16 -.555E-16 0.958E+00 0.208E-12 0.155E-12 0.803E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.136791 -0.136791 0.233770
4.21518 1.40506 1.98704 -0.136791 -0.136791 0.233770
1.40506 4.21518 1.98704 0.136791 0.136791 0.233770
4.21518 4.21518 1.98704 -0.136791 0.136791 0.233770
0.00000 0.00000 3.92076 0.000000 0.000000 -0.067443
0.00000 2.81012 3.91963 0.000000 0.000000 -0.032959
2.81012 0.00000 4.00488 0.000000 0.000000 -0.114268
2.81012 2.81012 3.92076 0.000000 0.000000 -0.067443
1.43634 1.37378 5.91143 0.020878 -0.020878 -0.112402
4.18390 1.37378 5.91143 -0.020878 -0.020878 -0.112402
1.43634 4.24646 5.91143 0.020878 0.020878 -0.112402
4.18390 4.24646 5.91143 -0.020878 0.020878 -0.112402
0.00000 2.81012 7.56901 0.000000 0.000000 -0.203359
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.039616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.43909803 eV
energy without entropy= -71.38844583 energy(sigma->0) = -71.42221396
d Force = 0.7701613E-02[ 0.698E-02, 0.842E-02] d Energy = 0.7587351E-02 0.114E-03
d Force =-0.4848261E+02[-0.485E+02,-0.485E+02] d Ewald =-0.4848263E+02 0.167E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.06
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.572E-02 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.9870
eigenvalue spectrum of G is 0.5719 5.4021
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 18.59: real time 18.91
----------------------------------------- Iteration 5( 1) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.93: real time 0.93
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.02: real time 1.02
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.4277679E-02 (-0.1586233E+01)
number of electron 130.0000343 magnetization
augmentation part 40.7161840 magnetization
Broyden mixing:
rms(total) = 0.39394E-01 rms(broyden)= 0.37900E-01
rms(prec ) = 0.45639E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26409.91939350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.41265817
PAW double counting = 7629.55484906 -7290.94058079
entropy T*S EENTRO = -0.04552921
eigenvalues EBANDS = -451.60639360
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.43481993 eV
energy without entropy = -71.38929072 energy(sigma->0) = -71.41964353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.60: real time 1.60
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.68: real time 1.70
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3376809E-01 (-0.2770594E-01)
number of electron 130.0000343 magnetization
augmentation part 40.7386803 magnetization
Broyden mixing:
rms(total) = 0.93770E-01 rms(broyden)= 0.93398E-01
rms(prec ) = 0.16515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2498
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26410.09807460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.38805309
PAW double counting = 7632.43481249 -7293.92740788
entropy T*S EENTRO = -0.05518195
eigenvalues EBANDS = -451.32035911
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46858802 eV
energy without entropy = -71.41340606 energy(sigma->0) = -71.45019403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.36: real time 1.36
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.44: real time 1.45
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1418449E-01 (-0.4780604E-02)
number of electron 130.0000343 magnetization
augmentation part 40.7460641 magnetization
Broyden mixing:
rms(total) = 0.34081E-01 rms(broyden)= 0.33477E-01
rms(prec ) = 0.46313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3053
0.1462 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26409.41981562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.39224293
PAW double counting = 7632.67454936 -7294.17453838
entropy T*S EENTRO = -0.04644504
eigenvalues EBANDS = -451.98996672
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45440352 eV
energy without entropy = -71.40795849 energy(sigma->0) = -71.43892185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.25: real time 1.25
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.33: real time 1.34
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1195526E-02 (-0.4754039E-03)
number of electron 130.0000343 magnetization
augmentation part 40.7488369 magnetization
Broyden mixing:
rms(total) = 0.22395E-01 rms(broyden)= 0.22375E-01
rms(prec ) = 0.25971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4142
0.5473 0.5473 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26409.02884386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.39715798
PAW double counting = 7633.42029746 -7294.94035509
entropy T*S EENTRO = -0.04733235
eigenvalues EBANDS = -452.36370210
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45320800 eV
energy without entropy = -71.40587565 energy(sigma->0) = -71.43743055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.18: real time 1.18
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.26: real time 1.28
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1559114E-04 (-0.1067095E-03)
number of electron 130.0000343 magnetization
augmentation part 40.7441386 magnetization
Broyden mixing:
rms(total) = 0.18853E-01 rms(broyden)= 0.18848E-01
rms(prec ) = 0.22150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8721
2.1337 0.8914 0.1466 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26409.25198874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.39875827
PAW double counting = 7634.25968019 -7295.79300711
entropy T*S EENTRO = -0.04800945
eigenvalues EBANDS = -452.12822669
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45322359 eV
energy without entropy = -71.40521414 energy(sigma->0) = -71.43722044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.25: real time 1.25
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.33: real time 1.35
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1341893E-03 (-0.3922725E-03)
number of electron 130.0000343 magnetization
augmentation part 40.7411758 magnetization
Broyden mixing:
rms(total) = 0.56067E-02 rms(broyden)= 0.55841E-02
rms(prec ) = 0.72587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
2.3628 0.1464 0.3209 0.8077 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.87361341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40711444
PAW double counting = 7637.12572329 -7298.72867283
entropy T*S EENTRO = -0.04687341
eigenvalues EBANDS = -452.44660580
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45335778 eV
energy without entropy = -71.40648437 energy(sigma->0) = -71.43773331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.80: real time 1.81
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.89: real time 1.90
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1230404E-04 (-0.3148955E-04)
number of electron 130.0000343 magnetization
augmentation part 40.7400951 magnetization
Broyden mixing:
rms(total) = 0.29096E-02 rms(broyden)= 0.28948E-02
rms(prec ) = 0.35606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
2.5261 0.9601 0.9601 0.1464 0.3153 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.88482974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40624643
PAW double counting = 7637.46617280 -7299.08109745
entropy T*S EENTRO = -0.04746444
eigenvalues EBANDS = -452.42196762
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45337008 eV
energy without entropy = -71.40590564 energy(sigma->0) = -71.43754860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.42: real time 1.42
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.50: real time 1.52
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1279329E-04 (-0.7792456E-05)
number of electron 130.0000343 magnetization
augmentation part 40.7412569 magnetization
Broyden mixing:
rms(total) = 0.25599E-02 rms(broyden)= 0.25480E-02
rms(prec ) = 0.31336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
2.5784 1.0855 1.0855 0.1464 0.4544 0.3172 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.80070814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40396388
PAW double counting = 7637.62549645 -7299.25200961
entropy T*S EENTRO = -0.04720318
eigenvalues EBANDS = -452.49249221
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45338288 eV
energy without entropy = -71.40617969 energy(sigma->0) = -71.43764848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.61: real time 1.61
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.69: real time 1.70
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.8315936E-05 (-0.4474053E-05)
number of electron 130.0000343 magnetization
augmentation part 40.7416169 magnetization
Broyden mixing:
rms(total) = 0.13992E-02 rms(broyden)= 0.13830E-02
rms(prec ) = 0.16393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.5421 1.2552 1.2552 0.7871 0.1464 0.4191 0.3155 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.77699871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40327260
PAW double counting = 7637.63819748 -7299.26633465
entropy T*S EENTRO = -0.04739027
eigenvalues EBANDS = -452.51369095
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45337456 eV
energy without entropy = -71.40598429 energy(sigma->0) = -71.43757780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.05: real time 1.05
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.13: real time 1.14
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2279921E-05 (-0.1065854E-05)
number of electron 130.0000343 magnetization
augmentation part 40.7418955 magnetization
Broyden mixing:
rms(total) = 0.62535E-03 rms(broyden)= 0.62362E-03
rms(prec ) = 0.75739E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
2.5370 1.3858 1.3858 0.8255 0.8255 0.1464 0.4180 0.3169 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.74275681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40277817
PAW double counting = 7637.62237717 -7299.24975789
entropy T*S EENTRO = -0.04731840
eigenvalues EBANDS = -452.54826446
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45337228 eV
energy without entropy = -71.40605388 energy(sigma->0) = -71.43759948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.00: real time 1.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.08: real time 1.09
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1124863E-05 (-0.2095887E-06)
number of electron 130.0000343 magnetization
augmentation part 40.7419466 magnetization
Broyden mixing:
rms(total) = 0.40717E-03 rms(broyden)= 0.40612E-03
rms(prec ) = 0.52624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.5704 2.0427 1.3079 1.0692 0.9608 0.1464 0.2738 0.3164 0.4180 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.71465027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40264494
PAW double counting = 7637.63477232 -7299.26168733
entropy T*S EENTRO = -0.04736439
eigenvalues EBANDS = -452.57665862
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45337341 eV
energy without entropy = -71.40600902 energy(sigma->0) = -71.43758528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.05: real time 1.05
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.13: real time 1.15
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2123637E-05 (-0.3131063E-06)
number of electron 130.0000343 magnetization
augmentation part 40.7419355 magnetization
Broyden mixing:
rms(total) = 0.11114E-03 rms(broyden)= 0.10990E-03
rms(prec ) = 0.21172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
2.6190 2.0170 1.2523 1.2523 0.9100 0.9100 0.1464 0.4196 0.3167 0.2738
0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.66553262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40245718
PAW double counting = 7637.65207800 -7299.27845268
entropy T*S EENTRO = -0.04735739
eigenvalues EBANDS = -452.62613796
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45337553 eV
energy without entropy = -71.40601814 energy(sigma->0) = -71.43758973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.86: real time 0.86
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.94: real time 0.95
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1646076E-05 (-0.1638187E-07)
number of electron 130.0000343 magnetization
augmentation part 40.7419695 magnetization
Broyden mixing:
rms(total) = 0.69153E-04 rms(broyden)= 0.68837E-04
rms(prec ) = 0.14576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
2.6217 2.6217 1.5478 1.5478 0.9996 0.9996 0.8927 0.1464 0.4196 0.3166
0.2738 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.63433423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40231506
PAW double counting = 7637.65364057 -7299.28009012
entropy T*S EENTRO = -0.04734957
eigenvalues EBANDS = -452.65712884
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45337718 eV
energy without entropy = -71.40602761 energy(sigma->0) = -71.43759399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.02: real time 0.02
EDDAV: cpu time 0.84: real time 0.84
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.14: real time 1.15
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3264140E-05 (-0.2343079E-07)
number of electron 130.0000343 magnetization
augmentation part 40.7420100 magnetization
Broyden mixing:
rms(total) = 0.65313E-04 rms(broyden)= 0.65285E-04
rms(prec ) = 0.93476E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
3.4307 2.5977 1.6865 1.6865 1.0533 1.0533 0.8998 0.8998 0.1464 0.4195
0.3166 0.2738 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.56255996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40204150
PAW double counting = 7637.65627597 -7299.28241397
entropy T*S EENTRO = -0.04735207
eigenvalues EBANDS = -452.72894185
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45338044 eV
energy without entropy = -71.40602837 energy(sigma->0) = -71.43759642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.86: real time 0.86
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.94: real time 0.95
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1119221E-05 (-0.5994814E-08)
number of electron 130.0000343 magnetization
augmentation part 40.7419958 magnetization
Broyden mixing:
rms(total) = 0.30896E-04 rms(broyden)= 0.30838E-04
rms(prec ) = 0.45011E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
4.6839 2.6132 2.0514 1.5012 1.5012 0.9983 0.9983 0.9458 0.8977 0.1464
0.2738 0.3166 0.4195 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.53642629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40197799
PAW double counting = 7637.66268212 -7299.28880874
entropy T*S EENTRO = -0.04735090
eigenvalues EBANDS = -452.75502569
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45338156 eV
energy without entropy = -71.40603066 energy(sigma->0) = -71.43759793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.73: real time 0.73
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.76: real time 0.77
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.6356386E-06 (-0.4870844E-08)
number of electron 130.0000343 magnetization
augmentation part 40.7419958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16474.73721149
-1/2 Hartree DENC = -26408.52039799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.40196298
PAW double counting = 7637.66867093 -7299.29482679
entropy T*S EENTRO = -0.04735015
eigenvalues EBANDS = -452.77101112
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45338219 eV
energy without entropy = -71.40603204 energy(sigma->0) = -71.43759881
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6383 2 -56.6383 3 -56.6383 4 -56.6383 5 -57.1685
6 -57.1757 7 -57.5066 8 -57.1685 9 -56.9658 10 -56.9658
11 -56.9658 12 -56.9658 13 -56.5096
E-fermi : -0.5190 XC(G=0): -6.2286 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -9.3260 2.00000
2 -7.2912 2.00000
3 -6.8519 2.00000
4 -6.8470 2.00000
5 -6.7749 2.00000
6 -6.7749 2.00000
7 -6.6130 2.00000
8 -6.5731 2.00000
9 -6.2916 2.00000
10 -6.2618 2.00000
11 -6.0799 2.00000
12 -6.0799 2.00000
13 -5.4575 2.00000
14 -5.4575 2.00000
15 -5.2894 2.00000
16 -5.2364 2.00000
17 -4.6031 2.00000
18 -4.3610 2.00000
19 -4.3254 2.00000
20 -4.3254 2.00000
21 -4.3157 2.00000
22 -4.2086 2.00000
23 -4.1541 2.00000
24 -4.0830 2.00000
25 -3.9309 2.00000
26 -3.9309 2.00000
27 -3.6566 2.00000
28 -3.6566 2.00000
29 -3.5960 2.00000
30 -3.5960 2.00000
31 -3.5568 2.00000
32 -3.5435 2.00000
33 -3.4319 2.00000
34 -3.4319 2.00000
35 -3.2909 2.00000
36 -2.9603 2.00000
37 -2.9603 2.00000
38 -2.8802 2.00000
39 -2.7894 2.00000
40 -2.2899 2.00000
41 -2.1960 2.00000
42 -2.1960 2.00000
43 -1.8997 2.00000
44 -1.7813 2.00000
45 -1.7505 2.00000
46 -1.7505 2.00000
47 -1.6532 2.00000
48 -1.5194 2.00000
49 -1.5184 2.00000
50 -1.5173 2.00000
51 -1.2147 2.00001
52 -1.1144 2.00021
53 -1.1144 2.00021
54 -1.0346 2.00162
55 -0.9670 2.00682
56 -0.9670 2.00682
57 -0.9167 2.01657
58 -0.6952 2.01606
59 -0.6952 2.01606
60 -0.6317 1.80617
61 -0.5132 0.95127
62 -0.4056 0.19103
63 -0.3402 -0.02068
64 -0.3402 -0.02068
65 -0.1688 -0.03280
66 -0.0277 -0.00281
67 0.0915 -0.00014
68 0.2034 0.00000
69 0.4372 0.00000
70 0.5357 0.00000
71 0.8294 0.00000
72 1.1712 0.00000
73 1.1712 0.00000
74 1.3716 0.00000
75 1.3848 0.00000
76 2.7083 0.00000
77 2.7083 0.00000
78 3.1385 0.00000
79 3.2152 0.00000
80 3.2152 0.00000
81 3.6996 0.00000
82 3.6996 0.00000
83 4.7593 0.00000
84 5.4389 0.00000
85 6.5359 0.00000
86 6.5796 0.00000
87 6.5796 0.00000
88 7.1367 0.00000
89 7.2032 0.00000
90 7.2302 0.00000
91 7.5445 0.00000
92 7.8865 0.00000
93 7.9528 0.00000
94 7.9528 0.00000
95 8.2197 0.00000
96 8.6242 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -8.6946 2.00000
2 -7.3870 2.00000
3 -6.8834 2.00000
4 -6.6370 2.00000
5 -6.3811 2.00000
6 -6.2726 2.00000
7 -6.2518 2.00000
8 -6.1713 2.00000
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63 -0.6207 1.74962
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66 -0.4031 0.17890
67 -0.3523 0.00395
68 -0.2307 -0.06036
69 -0.0886 -0.00951
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k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
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2 -6.9009 2.00000
3 -6.7405 2.00000
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63 -0.9716 2.00624
64 -0.9679 2.00671
65 -0.7952 2.06487
66 -0.5819 1.50431
67 -0.5696 1.41378
68 -0.4310 0.32962
69 -0.4044 0.18508
70 -0.3111 -0.05750
71 0.0668 -0.00028
72 0.2409 0.00000
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92 7.9608 0.00000
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94 8.4111 0.00000
95 8.4772 0.00000
96 8.6451 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
-10.390 0.009 0.002 -0.009 0.000 0.130 -0.001 0.000
0.009 -10.373 -0.004 -0.004 0.006 -0.001 0.127 0.001
0.002 -0.004 -10.327 0.004 0.000 0.000 0.001 0.122
-0.009 -0.004 0.004 -10.373 0.006 0.001 0.001 -0.001
0.000 0.006 0.000 0.006 -10.437 0.000 -0.001 0.000
0.130 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.127 0.001 0.001 -0.001 0.000 0.183 0.000
0.000 0.001 0.122 -0.001 0.000 0.000 0.000 0.184
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0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
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0.001 0.000 0.000 -0.009 -0.001 0.000 0.000 0.000
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0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.794 0.015 -0.002 -0.015 0.000 -0.038 -0.006 0.001 0.006 0.000 -0.014 0.000 0.001 0.003 -0.001 -0.001
0.015 1.722 -0.004 -0.009 0.004 -0.007 0.035 0.001 0.006 -0.001 -0.012 0.006 -0.011 0.001 -0.001 -0.007
-0.002 -0.004 1.871 0.004 0.000 0.001 0.000 -0.051 0.000 0.000 0.036 0.006 -0.004 0.012 0.004 -0.001
-0.015 -0.009 0.004 1.722 0.004 0.007 0.006 -0.001 0.035 -0.001 0.012 -0.006 -0.001 -0.001 -0.011 0.000
0.000 0.004 0.000 0.004 1.612 0.000 -0.002 0.000 -0.002 0.171 0.000 0.000 0.003 0.000 0.003 -0.001
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-0.006 0.035 0.000 0.006 -0.002 -0.002 0.180 0.001 0.003 0.000 0.014 -0.002 0.095 0.004 0.004 -0.005
0.001 0.001 -0.051 -0.001 0.000 -0.002 0.001 0.184 -0.001 0.000 -0.116 0.019 0.002 0.071 -0.002 0.000
0.006 0.006 0.000 0.035 -0.002 0.002 0.003 -0.001 0.180 0.000 -0.014 0.002 0.004 -0.004 0.095 0.000
0.000 -0.001 0.000 -0.001 0.171 0.000 0.000 0.000 0.000 0.187 0.000 0.000 -0.003 0.000 -0.003 0.000
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0.001 -0.011 -0.004 -0.001 0.003 -0.004 0.095 0.002 0.004 -0.003 0.000 -0.003 0.161 0.004 0.004 -0.007
0.003 0.001 0.012 -0.001 0.000 0.001 0.004 0.071 -0.004 0.000 0.089 -0.069 0.004 0.092 -0.004 0.000
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0.001 0.000 0.001 -0.007 -0.001 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.03: real time 1.03
FORCOR: cpu time 0.02: real time 0.02
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23303.67529 23303.67529-30132.63192 0.00000 0.00000 0.00000
Hartree 25640.11322 25640.11322-24871.70365 0.00000 0.00000 0.00000
E(xc) -574.07950 -574.07950 -576.69842 0.00000 0.00000 0.00000
Local -50782.64927-50782.64927 53152.76101 0.00000 0.00000 0.00000
n-local -427.62548 -466.04230 -448.96233 -0.47188 0.00000 0.00000
augment 507.78591 507.78591 511.93983 0.00000 0.00000 0.00000
Kinetic 1889.98937 1861.34936 1897.10383 4.57697 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.62961 -14.62961 -6.50240 0.00000 0.00000 0.00000
in kB -44.01063 -44.01063 -19.56133 0.00000 0.00000 0.00000
external pressure = -35.86 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.431E+01 0.431E+01 0.155E+04 0.448E+01 -.448E+01 -.155E+04 -.475E-01 0.475E-01 0.848E-01 -.899E-04 0.899E-04 0.670E-05
0.431E+01 0.431E+01 0.155E+04 -.448E+01 -.448E+01 -.155E+04 0.475E-01 0.475E-01 0.848E-01 0.899E-04 0.899E-04 0.670E-05
-.431E+01 -.431E+01 0.155E+04 0.448E+01 0.448E+01 -.155E+04 -.475E-01 -.475E-01 0.848E-01 -.899E-04 -.899E-04 0.670E-05
0.431E+01 -.431E+01 0.155E+04 -.448E+01 0.448E+01 -.155E+04 0.475E-01 -.475E-01 0.848E-01 0.899E-04 -.899E-04 0.670E-05
-.211E-13 -.585E-13 0.170E+03 0.587E-15 -.374E-14 -.170E+03 0.000E+00 0.000E+00 0.328E+00 -.104E-13 0.344E-13 0.844E-03
-.185E-13 0.166E-12 0.175E+03 -.283E-13 -.136E-13 -.175E+03 0.000E+00 0.000E+00 0.640E+00 0.172E-13 -.375E-13 0.669E-03
0.170E-12 -.181E-13 0.140E+03 -.430E-13 -.565E-13 -.139E+03 0.000E+00 0.000E+00 -.997E+00 0.962E-14 0.475E-13 0.118E-02
0.175E-12 0.440E-12 0.170E+03 -.758E-14 -.858E-16 -.170E+03 0.000E+00 0.000E+00 0.328E+00 -.831E-14 -.411E-13 0.844E-03
-.483E+02 0.483E+02 -.124E+04 0.486E+02 -.486E+02 0.124E+04 -.310E+00 0.310E+00 -.115E+01 -.435E-04 0.435E-04 0.151E-02
0.483E+02 0.483E+02 -.124E+04 -.486E+02 -.486E+02 0.124E+04 0.310E+00 0.310E+00 -.115E+01 0.435E-04 0.435E-04 0.151E-02
-.483E+02 -.483E+02 -.124E+04 0.486E+02 0.486E+02 0.124E+04 -.310E+00 -.310E+00 -.115E+01 -.435E-04 -.435E-04 0.151E-02
0.483E+02 -.483E+02 -.124E+04 -.486E+02 0.486E+02 0.124E+04 0.310E+00 -.310E+00 -.115E+01 0.435E-04 -.435E-04 0.151E-02
-.770E-14 0.749E-13 -.186E+04 -.143E-13 0.111E-14 0.186E+04 0.000E+00 0.000E+00 0.483E+01 -.192E-13 0.852E-14 0.149E-02
-----------------------------------------------------------------------------------------------
-.222E-11 0.314E-11 -.858E+00 -.143E-13 0.111E-14 0.455E-12 0.000E+00 -.555E-16 0.880E+00 0.346E-13 -.103E-12 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.130737 -0.130737 0.160938
4.21518 1.40506 1.98704 -0.130737 -0.130737 0.160938
1.40506 4.21518 1.98704 0.130737 0.130737 0.160938
4.21518 4.21518 1.98704 -0.130737 0.130737 0.160938
0.00000 0.00000 3.91054 0.000000 0.000000 -0.035419
0.00000 2.81012 3.91453 0.000000 0.000000 -0.037005
2.81012 0.00000 3.98810 0.000000 0.000000 -0.071844
2.81012 2.81012 3.91054 0.000000 0.000000 -0.035419
1.43989 1.37023 5.89430 -0.002580 0.002580 -0.095570
4.18035 1.37023 5.89430 0.002580 0.002580 -0.095570
1.43989 4.25001 5.89430 -0.002580 -0.002580 -0.095570
4.18035 4.25001 5.89430 0.002580 -0.002580 -0.095570
0.00000 2.81012 7.53865 0.000000 0.000000 -0.081785
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.033155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.45338219 eV
energy without entropy= -71.40603204 energy(sigma->0) = -71.43759881
d Force = 0.1450423E-01[ 0.111E-01, 0.179E-01] d Energy = 0.1428416E-01 0.220E-03
d Force =-0.1334362E+03[-0.134E+03,-0.133E+03] d Ewald =-0.1334364E+03 0.223E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.252E-02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.2528
eigenvalue spectrum of G is 4.2528
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 22.36: real time 22.58
----------------------------------------- Iteration 6( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.92: real time 0.92
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.01: real time 1.03
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.9253253E-02 (-0.1502484E+01)
number of electron 130.0000216 magnetization
augmentation part 40.7073650 magnetization
Broyden mixing:
rms(total) = 0.34545E-01 rms(broyden)= 0.33020E-01
rms(prec ) = 0.38458E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.96755328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58795107
PAW double counting = 7637.66989479 -7299.29610944
entropy T*S EENTRO = -0.04269809
eigenvalues EBANDS = -454.01337292
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.44412831 eV
energy without entropy = -71.40143022 energy(sigma->0) = -71.42989561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.62: real time 1.63
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.71: real time 1.72
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2698223E-01 (-0.2367612E-01)
number of electron 130.0000215 magnetization
augmentation part 40.7321357 magnetization
Broyden mixing:
rms(total) = 0.74964E-01 rms(broyden)= 0.74681E-01
rms(prec ) = 0.13113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2601
0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.96613281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.56642752
PAW double counting = 7640.51976612 -7302.24933360
entropy T*S EENTRO = -0.04994266
eigenvalues EBANDS = -453.90965468
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.47111053 eV
energy without entropy = -71.42116787 energy(sigma->0) = -71.45446298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.44: real time 1.44
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.53: real time 1.54
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8940786E-02 (-0.3014849E-02)
number of electron 130.0000216 magnetization
augmentation part 40.7375125 magnetization
Broyden mixing:
rms(total) = 0.30154E-01 rms(broyden)= 0.29736E-01
rms(prec ) = 0.38845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3067
0.1476 0.4658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.47016990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.57003854
PAW double counting = 7640.80592594 -7302.54262023
entropy T*S EENTRO = -0.04328839
eigenvalues EBANDS = -454.39981529
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46216975 eV
energy without entropy = -71.41888136 energy(sigma->0) = -71.44774028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.05: real time 1.05
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.13: real time 1.14
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.9090353E-03 (-0.2903380E-03)
number of electron 130.0000216 magnetization
augmentation part 40.7388272 magnetization
Broyden mixing:
rms(total) = 0.21672E-01 rms(broyden)= 0.21662E-01
rms(prec ) = 0.24980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5166
0.7005 0.7005 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.20941134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.57454968
PAW double counting = 7641.58602781 -7303.34140226
entropy T*S EENTRO = -0.04408250
eigenvalues EBANDS = -454.64470168
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46126071 eV
energy without entropy = -71.41717821 energy(sigma->0) = -71.44656654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.32: real time 1.33
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.40: real time 1.43
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8276043E-04 (-0.1207774E-03)
number of electron 130.0000216 magnetization
augmentation part 40.7334347 magnetization
Broyden mixing:
rms(total) = 0.19087E-01 rms(broyden)= 0.19079E-01
rms(prec ) = 0.23279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
2.2491 0.8823 0.1480 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.47898964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.57625519
PAW double counting = 7642.52165826 -7304.29207076
entropy T*S EENTRO = -0.04493883
eigenvalues EBANDS = -454.36101727
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46134347 eV
energy without entropy = -71.41640464 energy(sigma->0) = -71.44636386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.40: real time 1.40
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.49: real time 1.50
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5403993E-04 (-0.3920463E-03)
number of electron 130.0000216 magnetization
augmentation part 40.7311595 magnetization
Broyden mixing:
rms(total) = 0.29279E-02 rms(broyden)= 0.28572E-02
rms(prec ) = 0.38474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
2.4490 0.8663 0.8663 0.1476 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.13829007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58513372
PAW double counting = 7645.36676197 -7307.20526824
entropy T*S EENTRO = -0.04378157
eigenvalues EBANDS = -454.64360483
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46128943 eV
energy without entropy = -71.41750787 energy(sigma->0) = -71.44669558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.43: real time 1.43
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.51: real time 1.52
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6757734E-04 (-0.1953007E-04)
number of electron 130.0000216 magnetization
augmentation part 40.7311079 magnetization
Broyden mixing:
rms(total) = 0.35715E-02 rms(broyden)= 0.35526E-02
rms(prec ) = 0.43977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.5194 0.9509 0.9509 0.1477 0.3139 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.12227800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58300318
PAW double counting = 7645.67937947 -7307.53429862
entropy T*S EENTRO = -0.04425784
eigenvalues EBANDS = -454.64066479
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46135701 eV
energy without entropy = -71.41709917 energy(sigma->0) = -71.44660440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.44: real time 1.48
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.06
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.52: real time 1.59
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1433331E-04 (-0.9587711E-05)
number of electron 130.0000216 magnetization
augmentation part 40.7316574 magnetization
Broyden mixing:
rms(total) = 0.18731E-02 rms(broyden)= 0.18477E-02
rms(prec ) = 0.21394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.5583 1.2034 1.2034 0.7885 0.1477 0.2830 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.08865903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58213291
PAW double counting = 7645.72670534 -7307.58546691
entropy T*S EENTRO = -0.04392168
eigenvalues EBANDS = -454.66989289
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46134267 eV
energy without entropy = -71.41742100 energy(sigma->0) = -71.44670212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
POTLOK: cpu time 0.11: real time 0.12
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 2.74: real time 2.89
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.92: real time 3.09
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.4669248E-05 (-0.1922728E-05)
number of electron 130.0000216 magnetization
augmentation part 40.7322813 magnetization
Broyden mixing:
rms(total) = 0.10836E-02 rms(broyden)= 0.10799E-02
rms(prec ) = 0.13076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
2.5504 1.2649 1.2649 0.7917 0.1477 0.4474 0.3162 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.04622421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58117437
PAW double counting = 7645.71532947 -7307.57518283
entropy T*S EENTRO = -0.04399232
eigenvalues EBANDS = -454.71020206
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46133801 eV
energy without entropy = -71.41734568 energy(sigma->0) = -71.44667390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.16: real time 1.16
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.24: real time 1.26
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1917844E-05 (-0.2916069E-06)
number of electron 130.0000216 magnetization
augmentation part 40.7324348 magnetization
Broyden mixing:
rms(total) = 0.73012E-03 rms(broyden)= 0.72931E-03
rms(prec ) = 0.88378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.5049 1.5184 1.5184 0.9229 0.9229 0.1477 0.3177 0.2749 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.03140677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58098291
PAW double counting = 7645.71316569 -7307.57252457
entropy T*S EENTRO = -0.04397318
eigenvalues EBANDS = -454.72533974
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46133609 eV
energy without entropy = -71.41736290 energy(sigma->0) = -71.44667836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.99: real time 0.99
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.02: real time 1.03
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.5878828E-06 (-0.7396562E-06)
number of electron 130.0000216 magnetization
augmentation part 40.7324348 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16608.24540113
-1/2 Hartree DENC = -26540.00506141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.58071632
PAW double counting = 7645.71710161 -7307.57554297
entropy T*S EENTRO = -0.04400787
eigenvalues EBANDS = -454.75230076
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46133550 eV
energy without entropy = -71.41732763 energy(sigma->0) = -71.44666621
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6476 2 -56.6476 3 -56.6476 4 -56.6476 5 -57.1816
6 -57.1855 7 -57.5208 8 -57.1816 9 -56.9745 10 -56.9745
11 -56.9745 12 -56.9745 13 -56.5044
E-fermi : -0.5137 XC(G=0): -6.2170 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -7.3083 2.00000
3 -6.8898 2.00000
4 -6.8858 2.00000
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58 -0.6879 2.01216
59 -0.6879 2.01216
60 -0.6294 1.82021
61 -0.5033 0.91203
62 -0.4050 0.21370
63 -0.3341 -0.02218
64 -0.3341 -0.02218
65 -0.1596 -0.03116
66 -0.0407 -0.00414
67 0.0912 -0.00016
68 0.1942 -0.00001
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91 7.5854 0.00000
92 7.8905 0.00000
93 7.9839 0.00000
94 7.9839 0.00000
95 8.2375 0.00000
96 8.6286 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -7.4220 2.00000
3 -6.9028 2.00000
4 -6.6674 2.00000
5 -6.4166 2.00000
6 -6.3096 2.00000
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14 -5.2514 2.00000
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17 -4.8176 2.00000
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25 -3.9834 2.00000
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28 -3.7178 2.00000
29 -3.6361 2.00000
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31 -3.3852 2.00000
32 -3.3806 2.00000
33 -3.3365 2.00000
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36 -3.1274 2.00000
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57 -1.2009 2.00001
58 -1.1550 2.00006
59 -1.0068 2.00270
60 -0.9204 2.01433
61 -0.9048 2.01841
62 -0.7534 2.07070
63 -0.6231 1.78948
64 -0.6068 1.70106
65 -0.5343 1.17286
66 -0.3955 0.16790
67 -0.3480 0.00592
68 -0.2230 -0.05934
69 -0.0818 -0.00924
70 -0.0794 -0.00883
71 1.3536 0.00000
72 1.6897 0.00000
73 1.9409 0.00000
74 2.2225 0.00000
75 2.4634 0.00000
76 2.5506 0.00000
77 2.6095 0.00000
78 3.3784 0.00000
79 3.8083 0.00000
80 4.2951 0.00000
81 4.5961 0.00000
82 4.7863 0.00000
83 4.8464 0.00000
84 5.1413 0.00000
85 5.5517 0.00000
86 5.9771 0.00000
87 6.3003 0.00000
88 6.7999 0.00000
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90 7.0568 0.00000
91 7.2326 0.00000
92 7.8201 0.00000
93 8.0957 0.00000
94 8.1884 0.00000
95 8.3350 0.00000
96 8.9894 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.1039 2.00000
2 -6.9347 2.00000
3 -6.7755 2.00000
4 -6.4345 2.00000
5 -6.1853 2.00000
6 -6.1633 2.00000
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12 -5.5901 2.00000
13 -5.3129 2.00000
14 -5.1316 2.00000
15 -5.0894 2.00000
16 -4.9829 2.00000
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24 -4.1324 2.00000
25 -4.1265 2.00000
26 -3.9384 2.00000
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28 -3.8172 2.00000
29 -3.7502 2.00000
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31 -3.6108 2.00000
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33 -3.4524 2.00000
34 -3.2163 2.00000
35 -3.1695 2.00000
36 -3.0845 2.00000
37 -3.0767 2.00000
38 -2.9828 2.00000
39 -2.8885 2.00000
40 -2.6644 2.00000
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58 -1.2584 2.00000
59 -1.2200 2.00001
60 -1.1501 2.00007
61 -1.1289 2.00012
62 -1.1193 2.00016
63 -0.9671 2.00615
64 -0.9661 2.00627
65 -0.7909 2.06456
66 -0.5773 1.50936
67 -0.5639 1.41017
68 -0.4186 0.28737
69 -0.3974 0.17688
70 -0.3072 -0.05637
71 0.0783 -0.00023
72 0.2515 0.00000
73 0.8992 0.00000
74 1.6656 0.00000
75 2.2831 0.00000
76 2.6250 0.00000
77 3.2312 0.00000
78 4.1360 0.00000
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80 5.2981 0.00000
81 5.3602 0.00000
82 5.6091 0.00000
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86 6.6371 0.00000
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92 7.9742 0.00000
93 8.3293 0.00000
94 8.4266 0.00000
95 8.4950 0.00000
96 8.6591 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
-10.394 0.008 0.002 -0.008 0.000 0.130 -0.001 0.000
0.008 -10.377 -0.004 -0.004 0.006 -0.001 0.127 0.001
0.002 -0.004 -10.330 0.004 0.000 0.000 0.001 0.122
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0.000 0.006 0.000 0.006 -10.440 0.000 -0.001 0.000
0.130 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
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0.001 0.001 -0.001 0.127 -0.001 0.000 0.000 0.000
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0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
-0.001 -0.009 0.000 0.000 -0.001 0.000 0.002 0.000
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0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
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0.001 0.001 -0.052 -0.001 0.000 -0.001 0.001 0.186 -0.001 0.000 -0.116 0.019 0.002 0.072 -0.002 0.000
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-0.001 -0.002 0.004 -0.010 0.003 0.004 0.004 -0.002 0.097 -0.003 0.000 0.002 0.004 -0.004 0.163 0.000
-0.001 -0.007 -0.001 0.000 -0.001 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000
0.000 0.001 -0.015 -0.001 0.000 0.000 0.000 -0.002 0.000 0.000 -0.009 0.005 0.000 -0.005 0.000 0.000
0.001 0.000 0.001 -0.007 -0.001 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.04: real time 1.04
FORCOR: cpu time 0.02: real time 0.02
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23446.29606 23446.29606-30284.36524 0.00000 0.00000 0.00000
Hartree 25774.79666 25774.79666-25009.81042 0.00000 0.00000 0.00000
E(xc) -574.28208 -574.28208 -576.93375 0.00000 0.00000 0.00000
Local -51060.00603-51060.00603 53442.13019 0.00000 0.00000 0.00000
n-local -426.67543 -465.11655 -447.57831 -0.42694 0.00000 0.00000
augment 507.67465 507.67465 511.85917 0.00000 0.00000 0.00000
Kinetic 1889.98327 1862.00822 1897.70598 4.71578 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.73173 -13.73173 -5.30313 0.00000 0.00000 0.00000
in kB -41.30951 -41.30951 -15.95354 0.00000 0.00000 0.00000
external pressure = -32.86 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.369E+01 0.369E+01 0.155E+04 0.386E+01 -.386E+01 -.155E+04 -.471E-01 0.471E-01 0.813E-01 -.172E-02 0.172E-02 0.703E-02
0.369E+01 0.369E+01 0.155E+04 -.386E+01 -.386E+01 -.155E+04 0.471E-01 0.471E-01 0.813E-01 0.172E-02 0.172E-02 0.703E-02
-.369E+01 -.369E+01 0.155E+04 0.386E+01 0.386E+01 -.155E+04 -.471E-01 -.471E-01 0.813E-01 -.172E-02 -.172E-02 0.703E-02
0.369E+01 -.369E+01 0.155E+04 -.386E+01 0.386E+01 -.155E+04 0.471E-01 -.471E-01 0.813E-01 0.172E-02 -.172E-02 0.703E-02
-.200E-13 -.275E-13 0.170E+03 -.219E-13 0.508E-13 -.170E+03 0.000E+00 0.000E+00 0.328E+00 0.190E-12 0.516E-13 0.187E-02
-.137E-13 0.107E-12 0.173E+03 -.645E-13 -.640E-13 -.174E+03 0.000E+00 0.000E+00 0.629E+00 0.157E-12 -.161E-13 0.196E-02
0.190E-12 -.387E-13 0.143E+03 -.455E-13 -.572E-13 -.142E+03 0.000E+00 0.000E+00 -.928E+00 -.173E-12 0.670E-13 0.170E-02
0.193E-12 0.846E-12 0.170E+03 -.502E-13 0.498E-13 -.170E+03 0.000E+00 0.000E+00 0.328E+00 -.151E-12 -.454E-13 0.187E-02
-.477E+02 0.477E+02 -.125E+04 0.480E+02 -.480E+02 0.125E+04 -.321E+00 0.321E+00 -.116E+01 -.245E-02 0.245E-02 -.200E-02
0.477E+02 0.477E+02 -.125E+04 -.480E+02 -.480E+02 0.125E+04 0.321E+00 0.321E+00 -.116E+01 0.245E-02 0.245E-02 -.200E-02
-.477E+02 -.477E+02 -.125E+04 0.480E+02 0.480E+02 0.125E+04 -.321E+00 -.321E+00 -.116E+01 -.245E-02 -.245E-02 -.200E-02
0.477E+02 -.477E+02 -.125E+04 -.480E+02 0.480E+02 0.125E+04 0.321E+00 -.321E+00 -.116E+01 0.245E-02 -.245E-02 -.200E-02
0.107E-13 0.860E-13 -.187E+04 -.285E-13 0.111E-14 0.186E+04 0.000E+00 0.000E+00 0.482E+01 -.108E-12 0.269E-13 -.396E-02
-----------------------------------------------------------------------------------------------
0.633E-13 0.481E-11 -.842E+00 -.356E-13 0.111E-14 0.682E-12 0.000E+00 0.555E-16 0.867E+00 -.470E-13 0.179E-12 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.125458 -0.125458 0.085590
4.21518 1.40506 1.98704 -0.125458 -0.125458 0.085590
1.40506 4.21518 1.98704 0.125458 0.125458 0.085590
4.21518 4.21518 1.98704 -0.125458 0.125458 0.085590
0.00000 0.00000 3.90128 0.000000 0.000000 -0.024215
0.00000 2.81012 3.90813 0.000000 0.000000 -0.045160
2.81012 0.00000 3.97180 0.000000 0.000000 -0.023756
2.81012 2.81012 3.90128 0.000000 0.000000 -0.024215
1.44187 1.36825 5.87548 -0.015374 0.015374 -0.051739
4.17837 1.36825 5.87548 0.015374 0.015374 -0.051739
1.44187 4.25199 5.87548 -0.015374 -0.015374 -0.051739
4.17837 4.25199 5.87548 0.015374 -0.015374 -0.051739
0.00000 2.81012 7.51338 0.000000 0.000000 -0.018060
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.048951
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.46133550 eV
energy without entropy= -71.41732763 energy(sigma->0) = -71.44666621
d Force = 0.8258643E-02[ 0.523E-02, 0.113E-01] d Energy = 0.7953305E-02 0.305E-03
d Force =-0.1335080E+03[-0.134E+03,-0.133E+03] d Ewald =-0.1335082E+03 0.166E-03
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.806E-03 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0819
eigenvalue spectrum of G is 6.0819
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 18.58: real time 18.96
----------------------------------------- Iteration 7( 1) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.68: real time 1.68
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.10: real time 0.10
MIXING: cpu time 0.02: real time 0.02
--------------------------------------------
LOOP: cpu time 1.84: real time 1.85
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.5095466E-02 (-0.6720860E+00)
number of electron 130.0000176 magnetization
augmentation part 40.7142186 magnetization
Broyden mixing:
rms(total) = 0.20836E-01 rms(broyden)= 0.19722E-01
rms(prec ) = 0.22227E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.75046896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70591444
PAW double counting = 7645.72773811 -7307.58593946
entropy T*S EENTRO = -0.04111068
eigenvalues EBANDS = -455.63986194
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.45624062 eV
energy without entropy = -71.41512994 energy(sigma->0) = -71.44253706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
POTLOK: cpu time 0.23: real time 0.23
SETDIJ: cpu time 0.14: real time 0.14
EDDAV: cpu time 3.18: real time 3.19
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 3.60: real time 3.62
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1007944E-01 (-0.9395364E-02)
number of electron 130.0000175 magnetization
augmentation part 40.7250940 magnetization
Broyden mixing:
rms(total) = 0.38944E-01 rms(broyden)= 0.38790E-01
rms(prec ) = 0.66422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2800
0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.76081525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.69442126
PAW double counting = 7647.64931941 -7309.57727956
entropy T*S EENTRO = -0.04490282
eigenvalues EBANDS = -455.55455096
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46632006 eV
energy without entropy = -71.42141724 energy(sigma->0) = -71.45135245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.26: real time 1.26
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.34: real time 1.36
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2388061E-02 (-0.8724032E-03)
number of electron 130.0000175 magnetization
augmentation part 40.7283280 magnetization
Broyden mixing:
rms(total) = 0.19378E-01 rms(broyden)= 0.19199E-01
rms(prec ) = 0.24434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
0.1516 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.46788451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.69629568
PAW double counting = 7647.86614463 -7309.79952853
entropy T*S EENTRO = -0.04137963
eigenvalues EBANDS = -455.84506750
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46393200 eV
energy without entropy = -71.42255236 energy(sigma->0) = -71.45013879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.06: real time 1.06
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.15: real time 1.15
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3219211E-03 (-0.9979243E-04)
number of electron 130.0000175 magnetization
augmentation part 40.7293254 magnetization
Broyden mixing:
rms(total) = 0.14701E-01 rms(broyden)= 0.14695E-01
rms(prec ) = 0.17038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
0.7974 0.7974 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.32230960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.69835063
PAW double counting = 7648.34389856 -7310.28892077
entropy T*S EENTRO = -0.04190216
eigenvalues EBANDS = -455.98021459
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46361008 eV
energy without entropy = -71.42170791 energy(sigma->0) = -71.44964269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 2.01: real time 2.14
DOS: cpu time 0.01: real time 0.02
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.11: real time 2.26
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5728075E-04 (-0.5777111E-04)
number of electron 130.0000175 magnetization
augmentation part 40.7258929 magnetization
Broyden mixing:
rms(total) = 0.13048E-01 rms(broyden)= 0.13043E-01
rms(prec ) = 0.16216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
2.1872 0.9183 0.1492 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.48674468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.69937136
PAW double counting = 7649.04212781 -7310.99914643
entropy T*S EENTRO = -0.04264160
eigenvalues EBANDS = -455.80412169
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46366736 eV
energy without entropy = -71.42102576 energy(sigma->0) = -71.44945349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
POTLOK: cpu time 0.13: real time 0.13
SETDIJ: cpu time 0.02: real time 0.02
EDDAV: cpu time 2.36: real time 2.39
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 2.56: real time 2.60
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3865888E-04 (-0.1736027E-03)
number of electron 130.0000175 magnetization
augmentation part 40.7256444 magnetization
Broyden mixing:
rms(total) = 0.27026E-02 rms(broyden)= 0.26543E-02
rms(prec ) = 0.33610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
2.3706 0.1487 0.3171 0.7349 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.21578890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70443356
PAW double counting = 7650.86347140 -7312.86369395
entropy T*S EENTRO = -0.04161426
eigenvalues EBANDS = -456.03792441
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46362870 eV
energy without entropy = -71.42201443 energy(sigma->0) = -71.44975728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.52: real time 1.53
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.61: real time 1.62
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4036964E-04 (-0.1893373E-04)
number of electron 130.0000175 magnetization
augmentation part 40.7255564 magnetization
Broyden mixing:
rms(total) = 0.33324E-02 rms(broyden)= 0.33041E-02
rms(prec ) = 0.41677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8603
2.5384 0.9262 0.9262 0.1488 0.3301 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.18988525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70375778
PAW double counting = 7651.10775975 -7313.11692331
entropy T*S EENTRO = -0.04198194
eigenvalues EBANDS = -456.05388397
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46366907 eV
energy without entropy = -71.42168713 energy(sigma->0) = -71.44967509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.14: real time 0.14
EDDAV: cpu time 6.63: real time 6.65
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 7.02: real time 7.05
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1211299E-04 (-0.7206281E-05)
number of electron 130.0000175 magnetization
augmentation part 40.7258840 magnetization
Broyden mixing:
rms(total) = 0.14041E-02 rms(broyden)= 0.13802E-02
rms(prec ) = 0.15748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
2.5524 1.1374 1.1374 0.7804 0.1488 0.3190 0.2805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.17462717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70282564
PAW double counting = 7651.23982916 -7313.25418833
entropy T*S EENTRO = -0.04177676
eigenvalues EBANDS = -456.06320736
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46365695 eV
energy without entropy = -71.42188019 energy(sigma->0) = -71.44973137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
POTLOK: cpu time 0.04: real time 0.04
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.13: real time 1.13
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.23: real time 1.24
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2636214E-05 (-0.9485875E-06)
number of electron 130.0000175 magnetization
augmentation part 40.7262463 magnetization
Broyden mixing:
rms(total) = 0.88507E-03 rms(broyden)= 0.88428E-03
rms(prec ) = 0.10535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
2.5519 1.2751 1.2751 0.8048 0.1488 0.2770 0.3164 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.14808547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70221730
PAW double counting = 7651.23043176 -7313.24487865
entropy T*S EENTRO = -0.04183462
eigenvalues EBANDS = -456.08899252
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46365432 eV
energy without entropy = -71.42181970 energy(sigma->0) = -71.44970945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.01: real time 1.01
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.10: real time 1.11
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1449884E-05 (-0.1844021E-06)
number of electron 130.0000175 magnetization
augmentation part 40.7263931 magnetization
Broyden mixing:
rms(total) = 0.53291E-03 rms(broyden)= 0.53257E-03
rms(prec ) = 0.64335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
2.5431 1.5707 1.5707 0.9558 0.9558 0.1488 0.2774 0.3179 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.13377153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70199479
PAW double counting = 7651.23039006 -7313.24461378
entropy T*S EENTRO = -0.04180282
eigenvalues EBANDS = -456.10333745
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46365287 eV
energy without entropy = -71.42185004 energy(sigma->0) = -71.44971859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
POTLOK: cpu time 0.20: real time 0.20
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.07: real time 1.07
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.28: real time 1.29
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6530172E-08 (-0.5085021E-06)
number of electron 130.0000175 magnetization
augmentation part 40.7263931 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16696.75512942
-1/2 Hartree DENC = -26627.11066046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.70181886
PAW double counting = 7651.24214732 -7313.25562888
entropy T*S EENTRO = -0.04180729
eigenvalues EBANDS = -456.12701029
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46365287 eV
energy without entropy = -71.42184559 energy(sigma->0) = -71.44971711
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6548 2 -56.6548 3 -56.6548 4 -56.6548 5 -57.1912
6 -57.1953 7 -57.5303 8 -57.1912 9 -56.9791 10 -56.9791
11 -56.9791 12 -56.9791 13 -56.5006
E-fermi : -0.5099 XC(G=0): -6.2134 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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3 -6.9160 2.00000
4 -6.6868 2.00000
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60 -0.9189 2.01378
61 -0.9058 2.01709
62 -0.7517 2.07084
63 -0.6251 1.81778
64 -0.6031 1.70177
65 -0.5322 1.18741
66 -0.3910 0.16467
67 -0.3447 0.00712
68 -0.2188 -0.05916
69 -0.0776 -0.00916
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95 8.3437 0.00000
96 8.9871 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.1278 2.00000
2 -6.9573 2.00000
3 -6.7998 2.00000
4 -6.4501 2.00000
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6 -6.1837 2.00000
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61 -1.1276 2.00011
62 -1.1178 2.00015
63 -0.9651 2.00594
64 -0.9649 2.00597
65 -0.7884 2.06408
66 -0.5739 1.51230
67 -0.5593 1.40415
68 -0.4101 0.26078
69 -0.3922 0.17043
70 -0.3039 -0.05596
71 0.0857 -0.00021
72 0.2592 0.00000
73 0.9081 0.00000
74 1.6788 0.00000
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78 4.1562 0.00000
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84 6.3494 0.00000
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92 7.9812 0.00000
93 8.3313 0.00000
94 8.4338 0.00000
95 8.4984 0.00000
96 8.6666 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
-10.396 0.008 0.002 -0.008 0.000 0.131 -0.001 0.000
0.008 -10.379 -0.004 -0.004 0.006 -0.001 0.128 0.000
0.002 -0.004 -10.331 0.004 0.000 0.000 0.000 0.122
-0.008 -0.004 0.004 -10.379 0.006 0.001 0.001 0.000
0.000 0.006 0.000 0.006 -10.443 0.000 -0.001 0.000
0.131 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.128 0.000 0.001 -0.001 0.000 0.183 0.000
0.000 0.000 0.122 0.000 0.000 0.000 0.000 0.184
0.001 0.001 0.000 0.128 -0.001 0.000 0.000 0.000
0.000 -0.001 0.000 -0.001 0.136 0.000 0.000 0.000
0.002 0.004 -0.020 -0.004 0.000 0.000 0.000 0.002
0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
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0.000 0.001 -0.013 -0.001 0.000 0.000 0.000 0.002
0.001 0.000 0.000 -0.008 -0.001 0.000 0.000 0.000
0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.000
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0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.794 0.014 -0.002 -0.014 0.000 -0.034 -0.005 0.001 0.005 0.000 -0.013 0.000 0.001 0.003 -0.001 -0.001
0.014 1.721 -0.004 -0.009 0.005 -0.005 0.040 0.001 0.006 -0.002 -0.012 0.006 -0.009 0.001 -0.002 -0.007
-0.002 -0.004 1.875 0.004 0.000 0.001 0.000 -0.052 0.000 0.000 0.038 0.006 -0.004 0.012 0.004 -0.001
-0.014 -0.009 0.004 1.721 0.005 0.005 0.006 -0.001 0.040 -0.002 0.012 -0.006 -0.002 -0.001 -0.009 0.000
0.000 0.005 0.000 0.005 1.613 0.000 -0.002 0.000 -0.002 0.172 0.000 0.000 0.003 0.000 0.003 -0.001
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-0.005 0.040 0.000 0.006 -0.002 -0.002 0.185 0.001 0.003 0.001 0.013 -0.002 0.099 0.003 0.004 -0.005
0.001 0.001 -0.052 -0.001 0.000 -0.001 0.001 0.188 -0.001 0.000 -0.116 0.019 0.002 0.072 -0.002 0.000
0.005 0.006 0.000 0.040 -0.002 0.002 0.003 -0.001 0.185 0.001 -0.013 0.002 0.004 -0.003 0.099 0.000
0.000 -0.002 0.000 -0.002 0.172 0.000 0.001 0.000 0.001 0.190 0.000 0.000 -0.003 0.000 -0.003 0.000
-0.013 -0.012 0.038 0.012 0.000 0.015 0.013 -0.116 -0.013 0.000 1.132 -0.315 -0.001 0.092 0.001 0.000
0.000 0.006 0.006 -0.006 0.000 -0.002 -0.002 0.019 0.002 0.000 -0.315 0.147 -0.002 -0.071 0.002 0.000
0.001 -0.009 -0.004 -0.002 0.003 -0.004 0.099 0.002 0.004 -0.003 -0.001 -0.002 0.164 0.004 0.004 -0.007
0.003 0.001 0.012 -0.001 0.000 0.001 0.003 0.072 -0.003 0.000 0.092 -0.071 0.004 0.094 -0.004 0.000
-0.001 -0.002 0.004 -0.009 0.003 0.004 0.004 -0.002 0.099 -0.003 0.001 0.002 0.004 -0.004 0.164 0.000
-0.001 -0.007 -0.001 0.000 -0.001 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000
0.000 0.001 -0.014 -0.001 0.000 0.000 0.000 -0.003 0.000 0.000 -0.009 0.005 0.000 -0.005 0.000 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.04: real time 1.04
FORCOR: cpu time 0.03: real time 0.04
FORHAR: cpu time 0.01: real time 0.02
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23540.08809 23540.08809-30383.43955 0.00000 0.00000 0.00000
Hartree 25863.70714 25863.70714-25100.44993 0.00000 0.00000 0.00000
E(xc) -574.42121 -574.42121 -577.09093 0.00000 0.00000 0.00000
Local -51242.77407-51242.77407 53631.61379 0.00000 0.00000 0.00000
n-local -426.03260 -464.49120 -446.66624 -0.40683 0.00000 0.00000
augment 507.60780 507.60780 511.79309 0.00000 0.00000 0.00000
Kinetic 1890.00665 1862.48707 1898.08527 4.83062 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.11803 -13.11803 -4.46523 0.00000 0.00000 0.00000
in kB -39.46330 -39.46330 -13.43288 0.00000 0.00000 0.00000
external pressure = -30.79 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.350E+01 0.350E+01 0.155E+04 0.367E+01 -.367E+01 -.155E+04 -.468E-01 0.468E-01 0.795E-01 0.194E-03 -.194E-03 0.896E-03
0.350E+01 0.350E+01 0.155E+04 -.367E+01 -.367E+01 -.155E+04 0.468E-01 0.468E-01 0.795E-01 -.194E-03 -.194E-03 0.896E-03
-.350E+01 -.350E+01 0.155E+04 0.367E+01 0.367E+01 -.155E+04 -.468E-01 -.468E-01 0.795E-01 0.194E-03 0.194E-03 0.896E-03
0.350E+01 -.350E+01 0.155E+04 -.367E+01 0.367E+01 -.155E+04 0.468E-01 -.468E-01 0.795E-01 -.194E-03 0.194E-03 0.896E-03
-.366E-13 -.678E-13 0.170E+03 0.643E-13 0.769E-15 -.170E+03 0.000E+00 0.000E+00 0.326E+00 -.113E-12 0.378E-13 -.112E-02
-.268E-13 0.109E-12 0.173E+03 0.707E-13 0.710E-13 -.174E+03 0.000E+00 0.000E+00 0.634E+00 -.700E-13 -.329E-13 -.112E-02
0.204E-12 -.102E-13 0.145E+03 0.186E-13 0.138E-13 -.144E+03 0.000E+00 0.000E+00 -.894E+00 0.963E-13 0.311E-13 -.103E-02
0.202E-12 -.226E-13 0.170E+03 0.106E-12 0.356E-13 -.170E+03 0.000E+00 0.000E+00 0.326E+00 0.664E-13 -.182E-13 -.112E-02
-.479E+02 0.479E+02 -.125E+04 0.483E+02 -.483E+02 0.125E+04 -.318E+00 0.318E+00 -.116E+01 0.551E-03 -.551E-03 -.202E-02
0.479E+02 0.479E+02 -.125E+04 -.483E+02 -.483E+02 0.125E+04 0.318E+00 0.318E+00 -.116E+01 -.551E-03 -.551E-03 -.202E-02
-.479E+02 -.479E+02 -.125E+04 0.483E+02 0.483E+02 0.125E+04 -.318E+00 -.318E+00 -.116E+01 0.551E-03 0.551E-03 -.202E-02
0.479E+02 -.479E+02 -.125E+04 -.483E+02 0.483E+02 0.125E+04 0.318E+00 -.318E+00 -.116E+01 -.551E-03 0.551E-03 -.202E-02
-.660E-14 0.322E-12 -.187E+04 0.283E-13 0.437E-13 0.186E+04 0.000E+00 0.000E+00 0.481E+01 0.822E-13 0.518E-13 -.592E-02
-----------------------------------------------------------------------------------------------
-.110E-11 0.109E-11 -.812E+00 0.141E-13 0.822E-14 -.205E-11 0.000E+00 -.555E-16 0.877E+00 0.545E-13 0.804E-13 -.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.125029 -0.125029 0.030700
4.21518 1.40506 1.98704 -0.125029 -0.125029 0.030700
1.40506 4.21518 1.98704 0.125029 0.125029 0.030700
4.21518 4.21518 1.98704 -0.125029 0.125029 0.030700
0.00000 0.00000 3.89457 0.000000 0.000000 -0.013439
0.00000 2.81012 3.90164 0.000000 0.000000 -0.035454
2.81012 0.00000 3.96178 0.000000 0.000000 0.010422
2.81012 2.81012 3.89457 0.000000 0.000000 -0.013439
1.44199 1.36813 5.86237 -0.010924 0.010924 -0.020726
4.17825 1.36813 5.86237 0.010924 0.010924 -0.020726
1.44199 4.25211 5.86237 -0.010924 -0.010924 -0.020726
4.17825 4.25211 5.86237 0.010924 -0.010924 -0.020726
0.00000 2.81012 7.49840 0.000000 0.000000 0.012012
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.049318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.46365287 eV
energy without entropy= -71.42184559 energy(sigma->0) = -71.44971711
d Force = 0.2513253E-02[ 0.120E-02, 0.382E-02] d Energy = 0.2317375E-02 0.196E-03
d Force =-0.8850969E+02[-0.886E+02,-0.884E+02] d Ewald =-0.8850973E+02 0.406E-04
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.219E-03 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.9890
eigenvalue spectrum of G is 6.9890
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 26.94: real time 27.30
----------------------------------------- Iteration 8( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.94: real time 0.94
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.02: real time 1.03
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1213533E-02 (-0.1408572E+00)
number of electron 130.0000177 magnetization
augmentation part 40.7206584 magnetization
Broyden mixing:
rms(total) = 0.86459E-02 rms(broyden)= 0.80880E-02
rms(prec ) = 0.86740E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.82824228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75779598
PAW double counting = 7651.24842734 -7313.26174058
entropy T*S EENTRO = -0.04058618
eigenvalues EBANDS = -456.54770959
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46243933 eV
energy without entropy = -71.42185316 energy(sigma->0) = -71.44891061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.28: real time 1.28
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.36: real time 1.37
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1778622E-02 (-0.1774370E-02)
number of electron 130.0000177 magnetization
augmentation part 40.7230556 magnetization
Broyden mixing:
rms(total) = 0.12240E-01 rms(broyden)= 0.12184E-01
rms(prec ) = 0.18914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.82357273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75428523
PAW double counting = 7652.10443941 -7314.14954745
entropy T*S EENTRO = -0.04167253
eigenvalues EBANDS = -456.51776586
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46421796 eV
energy without entropy = -71.42254543 energy(sigma->0) = -71.45032711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
POTLOK: cpu time 0.12: real time 0.26
SETDIJ: cpu time 0.07: real time 0.14
EDDAV: cpu time 6.78: real time 9.47
DOS: cpu time 0.22: real time 0.45
CHARGE: cpu time 0.18: real time 0.37
MIXING: cpu time 0.08: real time 0.18
--------------------------------------------
LOOP: cpu time 7.46: real time 10.88
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2185627E-03 (-0.9147275E-04)
number of electron 130.0000177 magnetization
augmentation part 40.7240815 magnetization
Broyden mixing:
rms(total) = 0.86992E-02 rms(broyden)= 0.86593E-02
rms(prec ) = 0.11052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2876
0.4057 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.71268227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75486942
PAW double counting = 7652.22611804 -7314.27442330
entropy T*S EENTRO = -0.04053327
eigenvalues EBANDS = -456.62696399
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46399939 eV
energy without entropy = -71.42346612 energy(sigma->0) = -71.45048830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.23
SETDIJ: cpu time 0.13: real time 0.13
EDDAV: cpu time 7.18: real time 7.47
DOS: cpu time 0.39: real time 0.39
CHARGE: cpu time 0.18: real time 0.18
MIXING: cpu time 0.19: real time 0.19
--------------------------------------------
LOOP: cpu time 8.30: real time 8.63
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5925109E-04 (-0.1770486E-04)
number of electron 130.0000177 magnetization
augmentation part 40.7243303 magnetization
Broyden mixing:
rms(total) = 0.68375E-02 rms(broyden)= 0.68321E-02
rms(prec ) = 0.80454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6831
0.1504 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.67633093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75530046
PAW double counting = 7652.40220011 -7314.45483657
entropy T*S EENTRO = -0.04087740
eigenvalues EBANDS = -456.65901180
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46394014 eV
energy without entropy = -71.42306275 energy(sigma->0) = -71.45031434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
POTLOK: cpu time 0.13: real time 0.26
SETDIJ: cpu time 0.08: real time 0.13
EDDAV: cpu time 5.38: real time 8.49
DOS: cpu time 0.22: real time 0.40
CHARGE: cpu time 0.10: real time 0.18
MIXING: cpu time 0.10: real time 0.19
--------------------------------------------
LOOP: cpu time 6.04: real time 9.69
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1668542E-04 (-0.1806028E-04)
number of electron 130.0000177 magnetization
augmentation part 40.7229799 magnetization
Broyden mixing:
rms(total) = 0.61483E-02 rms(broyden)= 0.61432E-02
rms(prec ) = 0.77885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
2.1566 0.9429 0.1506 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.73509405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75577294
PAW double counting = 7652.81766011 -7314.87783312
entropy T*S EENTRO = -0.04133681
eigenvalues EBANDS = -456.59274188
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46395683 eV
energy without entropy = -71.42262002 energy(sigma->0) = -71.45017789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
POTLOK: cpu time 0.14: real time 0.28
SETDIJ: cpu time 0.09: real time 0.12
EDDAV: cpu time 4.21: real time 5.12
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.03: real time 0.03
--------------------------------------------
LOOP: cpu time 4.52: real time 5.63
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1807893E-04 (-0.3432013E-04)
number of electron 130.0000177 magnetization
augmentation part 40.7234455 magnetization
Broyden mixing:
rms(total) = 0.13892E-02 rms(broyden)= 0.13483E-02
rms(prec ) = 0.16334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8568
2.3763 0.1493 0.7290 0.7290 0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.61373054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75742530
PAW double counting = 7653.55589059 -7315.63288246
entropy T*S EENTRO = -0.04075229
eigenvalues EBANDS = -456.69950532
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46393875 eV
energy without entropy = -71.42318646 energy(sigma->0) = -71.45035465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
POTLOK: cpu time 0.05: real time 0.05
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.66: real time 1.66
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.77: real time 1.78
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1095930E-04 (-0.4740190E-05)
number of electron 130.0000177 magnetization
augmentation part 40.7236221 magnetization
Broyden mixing:
rms(total) = 0.15287E-02 rms(broyden)= 0.15179E-02
rms(prec ) = 0.19559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
2.5414 0.9071 0.9071 0.1495 0.3420 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.58507508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75732554
PAW double counting = 7653.70211263 -7315.78355630
entropy T*S EENTRO = -0.04082545
eigenvalues EBANDS = -456.72354704
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46394971 eV
energy without entropy = -71.42312426 energy(sigma->0) = -71.45034123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.36: real time 1.36
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.44: real time 1.45
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2830529E-05 (-0.1474794E-05)
number of electron 130.0000177 magnetization
augmentation part 40.7235806 magnetization
Broyden mixing:
rms(total) = 0.73740E-03 rms(broyden)= 0.72868E-03
rms(prec ) = 0.84492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
2.5651 1.0143 1.0143 0.6586 0.1495 0.3186 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.59349826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75695295
PAW double counting = 7653.77211888 -7315.85554377
entropy T*S EENTRO = -0.04079248
eigenvalues EBANDS = -456.71280018
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46394688 eV
energy without entropy = -71.42315440 energy(sigma->0) = -71.45034939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.67: real time 0.67
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.71: real time 0.72
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.6475238E-06 (-0.1565753E-06)
number of electron 130.0000177 magnetization
augmentation part 40.7235806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16735.83725753
-1/2 Hartree DENC = -26665.58451591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.75678536
PAW double counting = 7653.76934822 -7315.85284286
entropy T*S EENTRO = -0.04082012
eigenvalues EBANDS = -456.72151689
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46394623 eV
energy without entropy = -71.42312611 energy(sigma->0) = -71.45033952
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6584 2 -56.6584 3 -56.6584 4 -56.6584 5 -57.1950
6 -57.2006 7 -57.5352 8 -57.1950 9 -56.9804 10 -56.9804
11 -56.9804 12 -56.9804 13 -56.4969
E-fermi : -0.5076 XC(G=0): -6.2139 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -7.3241 2.00000
3 -6.9286 2.00000
4 -6.9238 2.00000
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6 -6.8394 2.00000
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59 -0.6789 2.00614
60 -0.6261 1.83299
61 -0.4925 0.87218
62 -0.4037 0.23883
63 -0.3286 -0.02101
64 -0.3286 -0.02101
65 -0.1527 -0.03086
66 -0.0564 -0.00643
67 0.0939 -0.00018
68 0.1866 -0.00001
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91 7.6238 0.00000
92 7.8939 0.00000
93 8.0062 0.00000
94 8.0062 0.00000
95 8.2502 0.00000
96 8.6223 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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2 -7.4574 2.00000
3 -6.9219 2.00000
4 -6.6953 2.00000
5 -6.4494 2.00000
6 -6.3455 2.00000
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16 -4.9708 2.00000
17 -4.8352 2.00000
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19 -4.7092 2.00000
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25 -4.0029 2.00000
26 -3.8775 2.00000
27 -3.8245 2.00000
28 -3.7181 2.00000
29 -3.6443 2.00000
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31 -3.4204 2.00000
32 -3.3836 2.00000
33 -3.3677 2.00000
34 -3.2120 2.00000
35 -3.1678 2.00000
36 -3.1419 2.00000
37 -3.0568 2.00000
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40 -2.7043 2.00000
41 -2.5472 2.00000
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55 -1.4151 2.00000
56 -1.2632 2.00000
57 -1.1964 2.00001
58 -1.1556 2.00005
59 -1.0073 2.00233
60 -0.9175 2.01359
61 -0.9063 2.01633
62 -0.7503 2.07088
63 -0.6259 1.83233
64 -0.6009 1.70208
65 -0.5306 1.19301
66 -0.3888 0.16526
67 -0.3428 0.00801
68 -0.2169 -0.05934
69 -0.0753 -0.00917
70 -0.0746 -0.00905
71 1.3641 0.00000
72 1.6825 0.00000
73 1.9372 0.00000
74 2.2352 0.00000
75 2.4728 0.00000
76 2.5434 0.00000
77 2.6033 0.00000
78 3.3814 0.00000
79 3.8269 0.00000
80 4.3040 0.00000
81 4.6031 0.00000
82 4.7978 0.00000
83 4.8390 0.00000
84 5.1539 0.00000
85 5.5544 0.00000
86 5.9786 0.00000
87 6.3006 0.00000
88 6.8174 0.00000
89 6.8946 0.00000
90 7.0716 0.00000
91 7.2619 0.00000
92 7.8261 0.00000
93 8.1182 0.00000
94 8.2029 0.00000
95 8.3461 0.00000
96 8.9852 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.1386 2.00000
2 -6.9675 2.00000
3 -6.8111 2.00000
4 -6.4572 2.00000
5 -6.2171 2.00000
6 -6.1930 2.00000
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12 -5.6254 2.00000
13 -5.3407 2.00000
14 -5.1649 2.00000
15 -5.1217 2.00000
16 -5.0140 2.00000
17 -4.9564 2.00000
18 -4.8516 2.00000
19 -4.7133 2.00000
20 -4.6671 2.00000
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22 -4.4442 2.00000
23 -4.3283 2.00000
24 -4.1545 2.00000
25 -4.1460 2.00000
26 -3.9589 2.00000
27 -3.9264 2.00000
28 -3.8368 2.00000
29 -3.7664 2.00000
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31 -3.6368 2.00000
32 -3.4940 2.00000
33 -3.4658 2.00000
34 -3.2386 2.00000
35 -3.1784 2.00000
36 -3.0923 2.00000
37 -3.0842 2.00000
38 -2.9911 2.00000
39 -2.8948 2.00000
40 -2.6719 2.00000
41 -2.6139 2.00000
42 -2.6090 2.00000
43 -2.5417 2.00000
44 -2.4972 2.00000
45 -2.4535 2.00000
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48 -2.1190 2.00000
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60 -1.1494 2.00006
61 -1.1266 2.00011
62 -1.1169 2.00014
63 -0.9644 2.00576
64 -0.9639 2.00581
65 -0.7873 2.06365
66 -0.5719 1.51410
67 -0.5564 1.39928
68 -0.4056 0.24908
69 -0.3891 0.16685
70 -0.3015 -0.05606
71 0.0894 -0.00020
72 0.2633 0.00000
73 0.9120 0.00000
74 1.6852 0.00000
75 2.3028 0.00000
76 2.6470 0.00000
77 3.2544 0.00000
78 4.1647 0.00000
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80 5.3005 0.00000
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82 5.6052 0.00000
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85 6.5678 0.00000
86 6.6407 0.00000
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91 7.6402 0.00000
92 7.9833 0.00000
93 8.3295 0.00000
94 8.4338 0.00000
95 8.4961 0.00000
96 8.6683 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
-10.398 0.008 0.002 -0.008 0.000 0.131 -0.001 0.000
0.008 -10.381 -0.004 -0.004 0.006 -0.001 0.128 0.000
0.002 -0.004 -10.332 0.004 0.000 0.000 0.000 0.123
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0.000 0.006 0.000 0.006 -10.444 0.000 -0.001 0.000
0.131 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
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0.000 -0.001 0.000 -0.001 0.136 0.000 0.000 0.000
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0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
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0.000 0.001 -0.013 -0.001 0.000 0.000 0.000 0.002
0.001 0.000 0.000 -0.008 -0.001 0.000 0.000 0.000
0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.000
0.000 0.000 0.011 0.000 0.000 0.000 0.000 -0.001
0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
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-0.014 -0.009 0.004 1.721 0.005 0.006 0.006 -0.001 0.041 -0.002 0.012 -0.006 -0.002 -0.001 -0.009 0.000
0.000 0.005 0.000 0.005 1.613 0.000 -0.002 0.000 -0.002 0.172 0.000 0.000 0.003 0.000 0.003 -0.001
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-0.005 0.041 0.000 0.006 -0.002 -0.002 0.187 0.001 0.003 0.001 0.013 -0.002 0.099 0.003 0.004 -0.005
0.001 0.001 -0.052 -0.001 0.000 -0.001 0.001 0.189 -0.001 0.000 -0.116 0.019 0.002 0.073 -0.002 0.000
0.005 0.006 0.000 0.041 -0.002 0.002 0.003 -0.001 0.187 0.001 -0.013 0.002 0.004 -0.003 0.099 0.000
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0.001 -0.009 -0.004 -0.002 0.003 -0.004 0.099 0.002 0.004 -0.003 0.000 -0.002 0.164 0.004 0.004 -0.007
0.003 0.001 0.012 -0.001 0.000 0.001 0.003 0.073 -0.003 0.000 0.092 -0.071 0.004 0.095 -0.004 0.000
-0.001 -0.002 0.004 -0.009 0.003 0.004 0.004 -0.002 0.099 -0.003 0.000 0.002 0.004 -0.004 0.164 0.000
-0.001 -0.007 -0.001 0.000 -0.001 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000
0.000 0.001 -0.014 -0.001 0.000 0.000 0.000 -0.003 0.000 0.000 -0.009 0.005 0.000 -0.005 0.000 0.000
0.001 0.000 0.001 -0.007 -0.001 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.01: real time 1.03
FORCOR: cpu time 0.04: real time 0.04
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23581.23033 23581.23033-30426.64189 0.00000 0.00000 0.00000
Hartree 25902.95721 25902.95721-25140.29006 0.00000 0.00000 0.00000
E(xc) -574.48559 -574.48559 -577.16144 0.00000 0.00000 0.00000
Local -51323.21849-51323.21849 53714.59624 0.00000 0.00000 0.00000
n-local -425.73839 -464.20746 -446.26168 -0.40336 0.00000 0.00000
augment 507.57919 507.57919 511.75419 0.00000 0.00000 0.00000
Kinetic 1890.02502 1862.72129 1898.23953 4.89744 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.84786 -12.84786 -4.07586 0.00000 0.00000 0.00000
in kB -38.65054 -38.65054 -12.26151 0.00000 0.00000 0.00000
external pressure = -29.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.359E+01 0.359E+01 0.155E+04 0.377E+01 -.377E+01 -.155E+04 -.461E-01 0.461E-01 0.785E-01 0.898E-03 -.898E-03 0.971E-03
0.359E+01 0.359E+01 0.155E+04 -.377E+01 -.377E+01 -.155E+04 0.461E-01 0.461E-01 0.785E-01 -.898E-03 -.898E-03 0.971E-03
-.359E+01 -.359E+01 0.155E+04 0.377E+01 0.377E+01 -.155E+04 -.461E-01 -.461E-01 0.785E-01 0.898E-03 0.898E-03 0.971E-03
0.359E+01 -.359E+01 0.155E+04 -.377E+01 0.377E+01 -.155E+04 0.461E-01 -.461E-01 0.785E-01 -.898E-03 0.898E-03 0.971E-03
-.172E-13 -.263E-13 0.169E+03 -.342E-16 0.505E-13 -.170E+03 0.000E+00 0.000E+00 0.325E+00 0.407E-12 -.165E-13 0.163E-01
-.862E-14 0.160E-12 0.174E+03 -.926E-13 -.219E-13 -.175E+03 0.000E+00 0.000E+00 0.645E+00 0.395E-12 0.179E-13 0.182E-01
0.197E-12 -.229E-13 0.144E+03 0.847E-13 0.704E-13 -.143E+03 0.000E+00 0.000E+00 -.896E+00 -.413E-12 0.105E-13 0.165E-01
0.197E-12 0.737E-12 0.169E+03 -.196E-15 0.146E-13 -.170E+03 0.000E+00 0.000E+00 0.325E+00 -.397E-12 -.155E-13 0.163E-01
-.481E+02 0.481E+02 -.125E+04 0.484E+02 -.484E+02 0.125E+04 -.315E+00 0.315E+00 -.116E+01 0.274E-02 -.274E-02 0.280E-01
0.481E+02 0.481E+02 -.125E+04 -.484E+02 -.484E+02 0.125E+04 0.315E+00 0.315E+00 -.116E+01 -.274E-02 -.274E-02 0.280E-01
-.481E+02 -.481E+02 -.125E+04 0.484E+02 0.484E+02 0.125E+04 -.315E+00 -.315E+00 -.116E+01 0.274E-02 0.274E-02 0.280E-01
0.481E+02 -.481E+02 -.125E+04 -.484E+02 0.484E+02 0.125E+04 0.315E+00 -.315E+00 -.116E+01 -.274E-02 0.274E-02 0.280E-01
0.174E-13 0.275E-12 -.187E+04 0.852E-13 0.153E-13 0.187E+04 0.000E+00 0.000E+00 0.480E+01 -.335E-12 -.670E-13 0.213E-01
-----------------------------------------------------------------------------------------------
0.211E-11 0.286E-11 -.104E+01 -.720E-14 0.295E-13 0.455E-12 0.000E+00 0.000E+00 0.883E+00 -.374E-12 -.477E-13 0.204E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.128161 -0.128161 0.003798
4.21518 1.40506 1.98704 -0.128161 -0.128161 0.003798
1.40506 4.21518 1.98704 0.128161 0.128161 0.003798
4.21518 4.21518 1.98704 -0.128161 0.128161 0.003798
0.00000 0.00000 3.89115 0.000000 0.000000 -0.005352
0.00000 2.81012 3.89723 0.000000 0.000000 -0.017322
2.81012 0.00000 3.95852 0.000000 0.000000 0.011545
2.81012 2.81012 3.89115 0.000000 0.000000 -0.005352
1.44162 1.36850 5.85615 -0.008489 0.008489 -0.002435
4.17862 1.36850 5.85615 0.008489 0.008489 -0.002435
1.44162 4.25174 5.85615 -0.008489 -0.008489 -0.002435
4.17862 4.25174 5.85615 0.008489 -0.008489 -0.002435
0.00000 2.81012 7.49291 0.000000 0.000000 0.011027
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.043467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.46394623 eV
energy without entropy= -71.42312611 energy(sigma->0) = -71.45033952
d Force = 0.3987909E-03[ 0.101E-03, 0.697E-03] d Energy = 0.2933562E-03 0.105E-03
d Force =-0.3908212E+02[-0.391E+02,-0.391E+02] d Ewald =-0.3908213E+02 0.454E-05
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.06
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.585E-04 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 6.0885
eigenvalue spectrum of G is 6.0885
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 34.70: real time 43.32
----------------------------------------- Iteration 9( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.94: real time 0.94
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.04: real time 1.07
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2436010E-03 (-0.2086178E-01)
number of electron 130.0000185 magnetization
augmentation part 40.7221646 magnetization
Broyden mixing:
rms(total) = 0.33918E-02 rms(broyden)= 0.31645E-02
rms(prec ) = 0.33674E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.11222407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77712711
PAW double counting = 7653.75949217 -7315.84277847
entropy T*S EENTRO = -0.04041655
eigenvalues EBANDS = -456.88048492
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46370328 eV
energy without entropy = -71.42328673 energy(sigma->0) = -71.45023110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.00: real time 1.00
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.08: real time 1.09
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2474039E-03 (-0.2517609E-03)
number of electron 130.0000185 magnetization
augmentation part 40.7223616 magnetization
Broyden mixing:
rms(total) = 0.39049E-02 rms(broyden)= 0.38824E-02
rms(prec ) = 0.53367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4178
0.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.12729524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77605377
PAW double counting = 7654.08111205 -7316.17602309
entropy T*S EENTRO = -0.04077860
eigenvalues EBANDS = -456.85260103
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46395068 eV
energy without entropy = -71.42317208 energy(sigma->0) = -71.45035781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.23: real time 1.23
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.31: real time 1.32
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1828475E-04 (-0.1415498E-04)
number of electron 130.0000185 magnetization
augmentation part 40.7228365 magnetization
Broyden mixing:
rms(total) = 0.32994E-02 rms(broyden)= 0.32858E-02
rms(prec ) = 0.44346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3240
0.4202 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.07134797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77627391
PAW double counting = 7654.14052891 -7316.23716503
entropy T*S EENTRO = -0.04033413
eigenvalues EBANDS = -456.90746954
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46393240 eV
energy without entropy = -71.42359827 energy(sigma->0) = -71.45048769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.06: real time 1.06
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.14: real time 1.15
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6231359E-05 (-0.3600982E-05)
number of electron 130.0000185 magnetization
augmentation part 40.7228689 magnetization
Broyden mixing:
rms(total) = 0.25957E-02 rms(broyden)= 0.25915E-02
rms(prec ) = 0.31797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
0.7260 0.7260 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.06551042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77633732
PAW double counting = 7654.19757558 -7316.29560491
entropy T*S EENTRO = -0.04053766
eigenvalues EBANDS = -456.91176753
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392617 eV
energy without entropy = -71.42338850 energy(sigma->0) = -71.45041361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.32: real time 1.32
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.40: real time 1.41
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1219632E-06 (-0.1813434E-05)
number of electron 130.0000185 magnetization
augmentation part 40.7225940 magnetization
Broyden mixing:
rms(total) = 0.23198E-02 rms(broyden)= 0.23179E-02
rms(prec ) = 0.27790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
1.7178 1.1648 0.3026 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.07718430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77638656
PAW double counting = 7654.29137660 -7316.39106843
entropy T*S EENTRO = -0.04064111
eigenvalues EBANDS = -456.89837682
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392604 eV
energy without entropy = -71.42328493 energy(sigma->0) = -71.45037901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.26: real time 1.27
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.35: real time 1.36
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2670786E-06 (-0.4968682E-05)
number of electron 130.0000185 magnetization
augmentation part 40.7227061 magnetization
Broyden mixing:
rms(total) = 0.67314E-03 rms(broyden)= 0.66081E-03
rms(prec ) = 0.79205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
2.3622 0.7713 0.7713 0.1495 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.04355164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77685862
PAW double counting = 7654.58257610 -7316.68846435
entropy T*S EENTRO = -0.04048267
eigenvalues EBANDS = -456.92644329
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392578 eV
energy without entropy = -71.42344311 energy(sigma->0) = -71.45043155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.53: real time 1.53
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.61: real time 1.63
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2883273E-05 (-0.1089382E-05)
number of electron 130.0000185 magnetization
augmentation part 40.7228327 magnetization
Broyden mixing:
rms(total) = 0.67678E-03 rms(broyden)= 0.67200E-03
rms(prec ) = 0.87624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8420
2.5605 0.8625 0.8625 0.1499 0.2860 0.3307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.02328137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77691208
PAW double counting = 7654.67227159 -7316.78040546
entropy T*S EENTRO = -0.04050256
eigenvalues EBANDS = -456.94450440
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392866 eV
energy without entropy = -71.42342610 energy(sigma->0) = -71.45042781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
POTLOK: cpu time 0.03: real time 0.03
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.67: real time 0.67
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.72: real time 0.73
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.3083624E-06 (-0.2508883E-06)
number of electron 130.0000185 magnetization
augmentation part 40.7228327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16749.50322301
-1/2 Hartree DENC = -26679.02852146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77681828
PAW double counting = 7654.70598602 -7316.81487573
entropy T*S EENTRO = -0.04050621
eigenvalues EBANDS = -456.93841072
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392835 eV
energy without entropy = -71.42342214 energy(sigma->0) = -71.45042628
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6599 2 -56.6599 3 -56.6599 4 -56.6599 5 -57.1966
6 -57.2031 7 -57.5367 8 -57.1966 9 -56.9803 10 -56.9803
11 -56.9803 12 -56.9803 13 -56.4967
E-fermi : -0.5066 XC(G=0): -6.2150 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -9.4008 2.00000
2 -7.3259 2.00000
3 -6.9330 2.00000
4 -6.9278 2.00000
5 -6.8426 2.00000
6 -6.8426 2.00000
7 -6.6698 2.00000
8 -6.6561 2.00000
9 -6.3675 2.00000
10 -6.3284 2.00000
11 -6.1532 2.00000
12 -6.1532 2.00000
13 -5.5098 2.00000
14 -5.5098 2.00000
15 -5.3281 2.00000
16 -5.2708 2.00000
17 -4.6233 2.00000
18 -4.3778 2.00000
19 -4.3637 2.00000
20 -4.3637 2.00000
21 -4.3417 2.00000
22 -4.2112 2.00000
23 -4.1639 2.00000
24 -4.1312 2.00000
25 -3.9417 2.00000
26 -3.9417 2.00000
27 -3.7240 2.00000
28 -3.7240 2.00000
29 -3.6336 2.00000
30 -3.6328 2.00000
31 -3.6328 2.00000
32 -3.5585 2.00000
33 -3.5072 2.00000
34 -3.5072 2.00000
35 -3.3402 2.00000
36 -2.9966 2.00000
37 -2.9966 2.00000
38 -2.8786 2.00000
39 -2.8009 2.00000
40 -2.2644 2.00000
41 -2.2168 2.00000
42 -2.2168 2.00000
43 -1.8697 2.00000
44 -1.8218 2.00000
45 -1.7747 2.00000
46 -1.7747 2.00000
47 -1.6856 2.00000
48 -1.5460 2.00000
49 -1.5290 2.00000
50 -1.5201 2.00000
51 -1.2295 2.00000
52 -1.1118 2.00016
53 -1.1118 2.00016
54 -1.0216 2.00165
55 -0.9627 2.00583
56 -0.9627 2.00583
57 -0.9364 2.00960
58 -0.6773 2.00499
59 -0.6773 2.00499
60 -0.6253 1.83402
61 -0.4910 0.86808
62 -0.4034 0.24211
63 -0.3281 -0.02027
64 -0.3281 -0.02027
65 -0.1520 -0.03096
66 -0.0587 -0.00684
67 0.0949 -0.00018
68 0.1862 -0.00001
69 0.4101 0.00000
70 0.5218 0.00000
71 0.8553 0.00000
72 1.1643 0.00000
73 1.1643 0.00000
74 1.3524 0.00000
75 1.3623 0.00000
76 2.7014 0.00000
77 2.7014 0.00000
78 3.1810 0.00000
79 3.1903 0.00000
80 3.1903 0.00000
81 3.6993 0.00000
82 3.6993 0.00000
83 4.7621 0.00000
84 5.4458 0.00000
85 6.5490 0.00000
86 6.6232 0.00000
87 6.6232 0.00000
88 7.1253 0.00000
89 7.2120 0.00000
90 7.3112 0.00000
91 7.6277 0.00000
92 7.8944 0.00000
93 8.0076 0.00000
94 8.0076 0.00000
95 8.2511 0.00000
96 8.6197 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -8.7687 2.00000
2 -7.4614 2.00000
3 -6.9242 2.00000
4 -6.6980 2.00000
5 -6.4525 2.00000
6 -6.3490 2.00000
7 -6.3147 2.00000
8 -6.2529 2.00000
9 -6.0822 2.00000
10 -6.0406 2.00000
11 -5.9567 2.00000
12 -5.8308 2.00000
13 -5.7289 2.00000
14 -5.2899 2.00000
15 -5.0384 2.00000
16 -4.9730 2.00000
17 -4.8369 2.00000
18 -4.7865 2.00000
19 -4.7124 2.00000
20 -4.6072 2.00000
21 -4.5170 2.00000
22 -4.3631 2.00000
23 -4.1799 2.00000
24 -4.1792 2.00000
25 -4.0052 2.00000
26 -3.8789 2.00000
27 -3.8248 2.00000
28 -3.7176 2.00000
29 -3.6450 2.00000
30 -3.5704 2.00000
31 -3.4254 2.00000
32 -3.3834 2.00000
33 -3.3717 2.00000
34 -3.2120 2.00000
35 -3.1703 2.00000
36 -3.1432 2.00000
37 -3.0569 2.00000
38 -2.9712 2.00000
39 -2.7139 2.00000
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44 -2.2709 2.00000
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55 -1.4151 2.00000
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57 -1.1953 2.00001
58 -1.1566 2.00004
59 -1.0070 2.00230
60 -0.9166 2.01356
61 -0.9066 2.01601
62 -0.7496 2.07089
63 -0.6262 1.83800
64 -0.5999 1.70226
65 -0.5299 1.19569
66 -0.3880 0.16611
67 -0.3419 0.00829
68 -0.2165 -0.05956
69 -0.0746 -0.00921
70 -0.0741 -0.00913
71 1.3650 0.00000
72 1.6817 0.00000
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74 2.2372 0.00000
75 2.4745 0.00000
76 2.5423 0.00000
77 2.6028 0.00000
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80 4.3045 0.00000
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82 4.8000 0.00000
83 4.8385 0.00000
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92 7.8250 0.00000
93 8.1190 0.00000
94 8.2030 0.00000
95 8.3462 0.00000
96 8.9841 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -8.1423 2.00000
2 -6.9709 2.00000
3 -6.8150 2.00000
4 -6.4603 2.00000
5 -6.2202 2.00000
6 -6.1960 2.00000
7 -6.0281 2.00000
8 -5.7887 2.00000
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11 -5.6573 2.00000
12 -5.6292 2.00000
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14 -5.1691 2.00000
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17 -4.9598 2.00000
18 -4.8551 2.00000
19 -4.7163 2.00000
20 -4.6699 2.00000
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22 -4.4472 2.00000
23 -4.3305 2.00000
24 -4.1572 2.00000
25 -4.1480 2.00000
26 -3.9612 2.00000
27 -3.9280 2.00000
28 -3.8386 2.00000
29 -3.7679 2.00000
30 -3.7444 2.00000
31 -3.6395 2.00000
32 -3.4951 2.00000
33 -3.4670 2.00000
34 -3.2404 2.00000
35 -3.1778 2.00000
36 -3.0932 2.00000
37 -3.0849 2.00000
38 -2.9911 2.00000
39 -2.8953 2.00000
40 -2.6724 2.00000
41 -2.6138 2.00000
42 -2.6095 2.00000
43 -2.5431 2.00000
44 -2.4971 2.00000
45 -2.4549 2.00000
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47 -2.2655 2.00000
48 -2.1198 2.00000
49 -2.0194 2.00000
50 -1.9392 2.00000
51 -1.9181 2.00000
52 -1.8063 2.00000
53 -1.7340 2.00000
54 -1.6096 2.00000
55 -1.4270 2.00000
56 -1.3255 2.00000
57 -1.2771 2.00000
58 -1.2604 2.00000
59 -1.2208 2.00001
60 -1.1492 2.00005
61 -1.1261 2.00011
62 -1.1165 2.00014
63 -0.9641 2.00568
64 -0.9638 2.00571
65 -0.7871 2.06338
66 -0.5710 1.51443
67 -0.5550 1.39640
68 -0.4040 0.24538
69 -0.3878 0.16513
70 -0.3003 -0.05620
71 0.0907 -0.00020
72 0.2648 0.00000
73 0.9132 0.00000
74 1.6875 0.00000
75 2.3049 0.00000
76 2.6493 0.00000
77 3.2572 0.00000
78 4.1673 0.00000
79 4.6866 0.00000
80 5.2984 0.00000
81 5.3754 0.00000
82 5.6050 0.00000
83 5.7541 0.00000
84 6.3480 0.00000
85 6.5672 0.00000
86 6.6402 0.00000
87 6.7626 0.00000
88 6.8289 0.00000
89 7.0353 0.00000
90 7.5193 0.00000
91 7.6406 0.00000
92 7.9834 0.00000
93 8.3277 0.00000
94 8.4327 0.00000
95 8.4938 0.00000
96 8.6680 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
-10.398 0.008 0.002 -0.008 0.000 0.131 -0.001 0.000
0.008 -10.381 -0.004 -0.004 0.006 -0.001 0.128 0.000
0.002 -0.004 -10.333 0.004 0.000 0.000 0.000 0.123
-0.008 -0.004 0.004 -10.381 0.006 0.001 0.001 0.000
0.000 0.006 0.000 0.006 -10.444 0.000 -0.001 0.000
0.131 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.128 0.000 0.001 -0.001 0.000 0.183 0.000
0.000 0.000 0.123 0.000 0.000 0.000 0.000 0.184
0.001 0.001 0.000 0.128 -0.001 0.000 0.000 0.000
0.000 -0.001 0.000 -0.001 0.136 0.000 0.000 0.000
0.002 0.004 -0.020 -0.004 0.000 0.000 0.000 0.002
0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000
-0.001 -0.008 0.000 0.000 -0.001 0.000 0.002 0.000
0.000 0.001 -0.013 -0.001 0.000 0.000 0.000 0.002
0.001 0.000 0.000 -0.008 -0.001 0.000 0.000 0.000
0.000 0.008 0.000 0.000 0.000 0.000 -0.001 0.000
0.000 0.000 0.011 0.000 0.000 0.000 0.000 -0.001
0.000 0.000 0.000 0.008 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.794 0.014 -0.001 -0.014 0.000 -0.032 -0.005 0.001 0.005 0.000 -0.013 0.000 0.001 0.003 -0.001 -0.001
0.014 1.721 -0.004 -0.009 0.005 -0.006 0.042 0.001 0.006 -0.002 -0.012 0.006 -0.009 0.001 -0.002 -0.006
-0.001 -0.004 1.876 0.004 0.000 0.001 0.000 -0.052 0.000 0.000 0.039 0.005 -0.004 0.012 0.004 -0.001
-0.014 -0.009 0.004 1.721 0.005 0.006 0.006 -0.001 0.042 -0.002 0.012 -0.006 -0.002 -0.001 -0.009 0.000
0.000 0.005 0.000 0.005 1.613 0.000 -0.002 0.000 -0.002 0.172 0.000 0.000 0.003 0.000 0.003 -0.001
-0.032 -0.006 0.001 0.006 0.000 0.197 -0.002 -0.001 0.002 0.000 0.015 -0.001 -0.004 0.001 0.004 0.000
-0.005 0.042 0.000 0.006 -0.002 -0.002 0.187 0.001 0.003 0.001 0.013 -0.002 0.100 0.003 0.004 -0.005
0.001 0.001 -0.052 -0.001 0.000 -0.001 0.001 0.190 -0.001 0.000 -0.116 0.019 0.002 0.073 -0.002 0.000
0.005 0.006 0.000 0.042 -0.002 0.002 0.003 -0.001 0.187 0.001 -0.013 0.002 0.004 -0.003 0.100 0.000
0.000 -0.002 0.000 -0.002 0.172 0.000 0.001 0.000 0.001 0.191 0.000 0.000 -0.003 0.000 -0.003 0.000
-0.013 -0.012 0.039 0.012 0.000 0.015 0.013 -0.116 -0.013 0.000 1.133 -0.316 0.000 0.093 0.000 0.000
0.000 0.006 0.005 -0.006 0.000 -0.001 -0.002 0.019 0.002 0.000 -0.316 0.148 -0.002 -0.071 0.002 0.000
0.001 -0.009 -0.004 -0.002 0.003 -0.004 0.100 0.002 0.004 -0.003 0.000 -0.002 0.164 0.004 0.004 -0.007
0.003 0.001 0.012 -0.001 0.000 0.001 0.003 0.073 -0.003 0.000 0.093 -0.071 0.004 0.095 -0.004 0.000
-0.001 -0.002 0.004 -0.009 0.003 0.004 0.004 -0.002 0.100 -0.003 0.000 0.002 0.004 -0.004 0.164 0.000
-0.001 -0.006 -0.001 0.000 -0.001 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000 0.000 0.000
0.000 0.001 -0.014 -0.001 0.000 0.000 0.000 -0.003 0.000 0.000 -0.009 0.005 0.000 -0.005 0.000 0.000
0.001 0.000 0.001 -0.006 -0.001 0.000 0.000 0.000 -0.005 0.000 0.000 0.000 0.000 0.000 -0.007 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.04: real time 1.04
FORCOR: cpu time 0.02: real time 0.02
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23595.38793 23595.38793-30441.29112 0.00000 0.00000 0.00000
Hartree 25916.38728 25916.38728-25153.75623 0.00000 0.00000 0.00000
E(xc) -574.50939 -574.50939 -577.18665 0.00000 0.00000 0.00000
Local -51350.82973-51350.82973 53742.70094 0.00000 0.00000 0.00000
n-local -425.62789 -464.10588 -446.11416 -0.40476 0.00000 0.00000
augment 507.57144 507.57144 511.73566 0.00000 0.00000 0.00000
Kinetic 1890.03524 1862.81482 1898.28515 4.92752 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.74507 -12.74507 -3.93716 0.00000 0.00000 0.00000
in kB -38.34131 -38.34131 -11.84426 0.00000 0.00000 0.00000
external pressure = -29.51 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.371E+01 0.371E+01 0.155E+04 0.388E+01 -.388E+01 -.155E+04 -.458E-01 0.458E-01 0.782E-01 0.119E-02 -.119E-02 0.182E-02
0.371E+01 0.371E+01 0.155E+04 -.388E+01 -.388E+01 -.155E+04 0.458E-01 0.458E-01 0.782E-01 -.119E-02 -.119E-02 0.182E-02
-.371E+01 -.371E+01 0.155E+04 0.388E+01 0.388E+01 -.155E+04 -.458E-01 -.458E-01 0.782E-01 0.119E-02 0.119E-02 0.182E-02
0.371E+01 -.371E+01 0.155E+04 -.388E+01 0.388E+01 -.155E+04 0.458E-01 -.458E-01 0.782E-01 -.119E-02 0.119E-02 0.182E-02
0.214E-15 -.113E-13 0.169E+03 -.689E-14 0.295E-13 -.170E+03 0.000E+00 0.000E+00 0.325E+00 0.339E-12 -.798E-13 0.101E-01
-.705E-15 0.275E-12 0.175E+03 0.353E-13 -.359E-13 -.175E+03 0.000E+00 0.000E+00 0.652E+00 0.259E-12 0.541E-13 0.127E-01
0.195E-12 -.191E-13 0.144E+03 0.702E-13 0.419E-13 -.143E+03 0.000E+00 0.000E+00 -.902E+00 -.337E-12 -.119E-12 0.776E-02
0.193E-12 0.536E-12 0.169E+03 0.102E-12 -.426E-13 -.170E+03 0.000E+00 0.000E+00 0.325E+00 -.251E-12 0.992E-13 0.101E-01
-.484E+02 0.484E+02 -.125E+04 0.487E+02 -.487E+02 0.125E+04 -.311E+00 0.311E+00 -.116E+01 0.483E-02 -.483E-02 0.146E-01
0.484E+02 0.484E+02 -.125E+04 -.487E+02 -.487E+02 0.125E+04 0.311E+00 0.311E+00 -.116E+01 -.483E-02 -.483E-02 0.146E-01
-.484E+02 -.484E+02 -.125E+04 0.487E+02 0.487E+02 0.125E+04 -.311E+00 -.311E+00 -.116E+01 0.483E-02 0.483E-02 0.146E-01
0.484E+02 -.484E+02 -.125E+04 -.487E+02 0.487E+02 0.125E+04 0.311E+00 -.311E+00 -.116E+01 -.483E-02 0.483E-02 0.146E-01
0.118E-13 0.158E-12 -.187E+04 -.285E-13 -.415E-13 0.187E+04 0.000E+00 0.000E+00 0.480E+01 -.369E-12 -.450E-13 0.960E-02
-----------------------------------------------------------------------------------------------
0.518E-11 0.226E-12 -.960E+00 -.143E-13 -.344E-13 0.000E+00 0.555E-16 0.000E+00 0.883E+00 -.377E-12 -.112E-12 0.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.130502 -0.130502 -0.007084
4.21518 1.40506 1.98704 -0.130502 -0.130502 -0.007084
1.40506 4.21518 1.98704 0.130502 0.130502 -0.007084
4.21518 4.21518 1.98704 -0.130502 0.130502 -0.007084
0.00000 0.00000 3.88967 0.000000 0.000000 0.000829
0.00000 2.81012 3.89497 0.000000 0.000000 -0.005481
2.81012 0.00000 3.95779 0.000000 0.000000 0.011027
2.81012 2.81012 3.88967 0.000000 0.000000 0.000829
1.44111 1.36901 5.85389 -0.002754 0.002754 0.002148
4.17913 1.36901 5.85389 0.002754 0.002754 0.002148
1.44111 4.25123 5.85389 -0.002754 -0.002754 0.002148
4.17913 4.25123 5.85389 0.002754 -0.002754 0.002148
0.00000 2.81012 7.49121 0.000000 0.000000 0.012539
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.038665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.46392835 eV
energy without entropy= -71.42342214 energy(sigma->0) = -71.45042628
d Force = 0.2856503E-04[-0.275E-04, 0.846E-04] d Energy =-0.1787986E-04 0.464E-04
d Force =-0.1366596E+02[-0.137E+02,-0.137E+02] d Ewald =-0.1366597E+02 0.505E-06
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.188E-04 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 2.3302
eigenvalue spectrum of G is 2.3302
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.00: real time 0.00
FEWALD executed in parallel
FEWALD: cpu time 0.00: real time 0.00
ORTHCH: cpu time 0.07: real time 0.07
LOOP+: cpu time 11.72: real time 11.88
----------------------------------------- Iteration 10( 1) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.93: real time 0.93
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.02: real time 1.02
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1083489E-04 (-0.8789861E-03)
number of electron 130.0000189 magnetization
augmentation part 40.7225862 magnetization
Broyden mixing:
rms(total) = 0.90394E-03 rms(broyden)= 0.85797E-03
rms(prec ) = 0.96809E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16750.78700593
-1/2 Hartree DENC = -26680.29188890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77878447
PAW double counting = 7654.70436502 -7316.81330563
entropy T*S EENTRO = -0.04048629
eigenvalues EBANDS = -456.96075088
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46391782 eV
energy without entropy = -71.42343154 energy(sigma->0) = -71.45042240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
POTLOK: cpu time 0.22: real time 0.23
SETDIJ: cpu time 0.14: real time 0.14
EDDAV: cpu time 1.56: real time 1.56
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.04: real time 0.04
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.98: real time 2.00
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1227766E-04 (-0.1179896E-04)
number of electron 130.0000189 magnetization
augmentation part 40.7228310 magnetization
Broyden mixing:
rms(total) = 0.13580E-02 rms(broyden)= 0.13505E-02
rms(prec ) = 0.21703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3528
0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16750.78700593
-1/2 Hartree DENC = -26680.28048709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77878096
PAW double counting = 7654.73581387 -7316.84588517
entropy T*S EENTRO = -0.04038790
eigenvalues EBANDS = -456.97112915
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46393010 eV
energy without entropy = -71.42354220 energy(sigma->0) = -71.45046747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 1.39: real time 1.39
DOS: cpu time 0.00: real time 0.00
CHARGE: cpu time 0.05: real time 0.05
MIXING: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 1.47: real time 1.48
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2228408E-05 (-0.1627266E-05)
number of electron 130.0000189 magnetization
augmentation part 40.7227040 magnetization
Broyden mixing:
rms(total) = 0.86167E-03 rms(broyden)= 0.85391E-03
rms(prec ) = 0.13961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
0.1645 0.5683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16750.78700593
-1/2 Hartree DENC = -26680.29157250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77874251
PAW double counting = 7654.74470819 -7316.85489299
entropy T*S EENTRO = -0.04051208
eigenvalues EBANDS = -456.95976538
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392787 eV
energy without entropy = -71.42341579 energy(sigma->0) = -71.45042385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
POTLOK: cpu time 0.02: real time 0.02
SETDIJ: cpu time 0.01: real time 0.01
EDDAV: cpu time 0.67: real time 0.67
DOS: cpu time 0.00: real time 0.00
--------------------------------------------
LOOP: cpu time 0.71: real time 0.72
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.8299794E-06 (-0.3409736E-06)
number of electron 130.0000189 magnetization
augmentation part 40.7227040 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 461.68925780
Ewald energy TEWEN = 16750.78700593
-1/2 Hartree DENC = -26680.29187083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.77873410
PAW double counting = 7654.75381571 -7316.86412141
entropy T*S EENTRO = -0.04046276
eigenvalues EBANDS = -456.95938623
atomic energy EATOM = 9477.68310066
---------------------------------------------------
free energy TOTEN = -71.46392704 eV
energy without entropy = -71.42346428 energy(sigma->0) = -71.45043946
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059
(the norm of the test charge is 1.0000)
1 -56.6601 2 -56.6601 3 -56.6601 4 -56.6601 5 -57.1969
6 -57.2036 7 -57.5372 8 -57.1969 9 -56.9801 10 -56.9801
11 -56.9801 12 -56.9801 13 -56.4963
E-fermi : -0.5064 XC(G=0): -6.2156 alpha+bet : -4.8800
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -9.4012 2.00000
2 -7.3260 2.00000
3 -6.9336 2.00000
4 -6.9281 2.00000
5 -6.8429 2.00000
6 -6.8429 2.00000
7 -6.6702 2.00000
8 -6.6569 2.00000
9 -6.3682 2.00000
10 -6.3287 2.00000
11 -6.1541 2.00000
12 -6.1541 2.00000
13 -5.5096 2.00000
14 -5.5096 2.00000
15 -5.3283 2.00000
16 -5.2704 2.00000
17 -4.6229 2.00000
18 -4.3777 2.00000
19 -4.3639 2.00000
20 -4.3639 2.00000
21 -4.3420 2.00000
22 -4.2110 2.00000
23 -4.1640 2.00000
24 -4.1312 2.00000
25 -3.9413 2.00000
26 -3.9413 2.00000
27 -3.7242 2.00000
28 -3.7242 2.00000
29 -3.6344 2.00000
30 -3.6331 2.00000
31 -3.6331 2.00000
32 -3.5587 2.00000
33 -3.5082 2.00000
34 -3.5082 2.00000
35 -3.3400 2.00000
36 -2.9965 2.00000
37 -2.9965 2.00000
38 -2.8788 2.00000
39 -2.8008 2.00000
40 -2.2641 2.00000
41 -2.2175 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
-10.398 0.008 0.002 -0.008 0.000 0.131 -0.001 0.000
0.008 -10.381 -0.004 -0.004 0.006 -0.001 0.128 0.000
0.002 -0.004 -10.333 0.004 0.000 0.000 0.000 0.123
-0.008 -0.004 0.004 -10.381 0.006 0.001 0.001 0.000
0.000 0.006 0.000 0.006 -10.444 0.000 -0.001 0.000
0.131 -0.001 0.000 0.001 0.000 0.183 0.000 0.000
-0.001 0.128 0.000 0.001 -0.001 0.000 0.183 0.000
0.000 0.000 0.123 0.000 0.000 0.000 0.000 0.184
0.001 0.001 0.000 0.128 -0.001 0.000 0.000 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.001 -0.009 -0.004 -0.002 0.003 -0.004 0.100 0.002 0.004 -0.003 0.000 -0.002 0.164 0.004 0.004 -0.007
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.04: real time 0.04
FORLOC: cpu time 0.00: real time 0.00
FORNL : cpu time 0.83: real time 0.83
STRESS: cpu time 1.03: real time 1.03
FORCOR: cpu time 0.02: real time 0.02
FORHAR: cpu time 0.01: real time 0.01
MIXING: cpu time 0.00: real time 0.00
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 461.68926 461.68926 461.68926
Ewald 23596.62104 23596.62104-30442.47356 0.00000 0.00000 0.00000
Hartree 25917.48011 25917.48011-25154.78940 0.00000 0.00000 0.00000
E(xc) -574.51193 -574.51193 -577.18856 0.00000 0.00000 0.00000
Local -51353.16096-51353.16096 53744.92533 0.00000 0.00000 0.00000
n-local -425.61470 -464.09489 -446.10178 -0.40656 0.00000 0.00000
augment 507.57215 507.57215 511.73206 0.00000 0.00000 0.00000
Kinetic 1890.03823 1862.82963 1898.28393 4.93626 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.73119 -12.73119 -3.92272 0.00000 0.00000 0.00000
in kB -38.29957 -38.29957 -11.80082 0.00000 0.00000 0.00000
external pressure = -29.47 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 230.28
volume of cell : 532.58
direct lattice vectors reciprocal lattice vectors
5.620240000 0.000000000 0.000000000 0.177928345 0.000000000 0.000000000
0.000000000 5.620240000 0.000000000 0.000000000 0.177928345 0.000000000
0.000000000 0.000000000 16.860720000 0.000000000 0.000000000 0.059309448
length of vectors
5.620240000 5.620240000 16.860720000 0.177928345 0.177928345 0.059309448
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.377E+01 0.377E+01 0.155E+04 0.395E+01 -.395E+01 -.155E+04 -.455E-01 0.455E-01 0.784E-01 -.177E-02 0.177E-02 0.103E-01
0.377E+01 0.377E+01 0.155E+04 -.395E+01 -.395E+01 -.155E+04 0.455E-01 0.455E-01 0.784E-01 0.177E-02 0.177E-02 0.103E-01
-.377E+01 -.377E+01 0.155E+04 0.395E+01 0.395E+01 -.155E+04 -.455E-01 -.455E-01 0.784E-01 -.177E-02 -.177E-02 0.103E-01
0.377E+01 -.377E+01 0.155E+04 -.395E+01 0.395E+01 -.155E+04 0.455E-01 -.455E-01 0.784E-01 0.177E-02 -.177E-02 0.103E-01
0.812E-14 -.111E-13 0.169E+03 -.275E-13 -.223E-13 -.170E+03 0.000E+00 0.000E+00 0.328E+00 -.347E-11 -.307E-13 0.659E-02
-.831E-15 0.187E-12 0.175E+03 -.137E-13 -.702E-16 -.175E+03 0.000E+00 0.000E+00 0.659E+00 -.300E-11 0.387E-13 -.256E-02
0.182E-12 -.392E-13 0.143E+03 0.848E-13 -.146E-13 -.142E+03 0.000E+00 0.000E+00 -.909E+00 0.361E-11 0.354E-12 0.215E-01
0.178E-12 0.174E-12 0.169E+03 -.280E-13 -.143E-13 -.170E+03 0.000E+00 0.000E+00 0.328E+00 0.307E-11 -.329E-12 0.659E-02
-.484E+02 0.484E+02 -.125E+04 0.487E+02 -.487E+02 0.125E+04 -.309E+00 0.309E+00 -.115E+01 -.461E-02 0.461E-02 -.120E-01
0.484E+02 0.484E+02 -.125E+04 -.487E+02 -.487E+02 0.125E+04 0.309E+00 0.309E+00 -.115E+01 0.461E-02 0.461E-02 -.120E-01
-.484E+02 -.484E+02 -.125E+04 0.487E+02 0.487E+02 0.125E+04 -.309E+00 -.309E+00 -.115E+01 -.461E-02 -.461E-02 -.120E-01
0.484E+02 -.484E+02 -.125E+04 -.487E+02 0.487E+02 0.125E+04 0.309E+00 -.309E+00 -.115E+01 0.461E-02 -.461E-02 -.120E-01
0.232E-13 0.356E-12 -.187E+04 -.285E-13 0.295E-13 0.187E+04 0.000E+00 0.000E+00 0.480E+01 0.322E-11 -.858E-13 0.114E-02
-----------------------------------------------------------------------------------------------
-.110E-11 0.175E-11 -.893E+00 0.701E-14 -.273E-13 -.159E-11 0.000E+00 0.000E+00 0.909E+00 0.299E-11 -.413E-12 0.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.40506 1.40506 1.98704 0.132123 -0.132123 -0.009177
4.21518 1.40506 1.98704 -0.132123 -0.132123 -0.009177
1.40506 4.21518 1.98704 0.132123 0.132123 -0.009177
4.21518 4.21518 1.98704 -0.132123 0.132123 -0.009177
0.00000 0.00000 3.88944 0.000000 0.000000 0.002104
0.00000 2.81012 3.89432 0.000000 0.000000 -0.000878
2.81012 0.00000 3.95815 0.000000 0.000000 0.004689
2.81012 2.81012 3.88944 0.000000 0.000000 0.002104
1.44092 1.36920 5.85353 -0.001900 0.001900 0.005077
4.17932 1.36920 5.85353 0.001900 0.001900 0.005077
1.44092 4.25104 5.85353 -0.001900 -0.001900 0.005077
4.17932 4.25104 5.85353 0.001900 -0.001900 0.005077
0.00000 2.81012 7.49145 0.000000 0.000000 0.008385
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.042555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -71.46392704 eV
energy without entropy= -71.42346428 energy(sigma->0) = -71.45043946
d Force = 0.4997371E-05[-0.115E-05, 0.111E-04] d Energy =-0.1307257E-05 0.630E-05
d Force =-0.1283783E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1283783E+01 0.129E-07
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.05: real time 0.05
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.113E-04 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.8024
eigenvalue spectrum of G is 2.6303 6.9746
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
LOOP+: cpu time 7.38: real time 7.67
4ORBIT: cpu time 0.00: real time 0.00
total amount of memory used by VASP on root node 36199. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 2723. kBytes
fftplans : 546. kBytes
grid : 2079. kBytes
one-center: 202. kBytes
wavefun : 649. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 229.665
User time (sec): 223.850
System time (sec): 5.815
Elapsed time (sec): 245.015
Maximum memory used (kb): 58808.
Average memory used (kb): 0.
Minor page faults: 849809
Major page faults: 46
Voluntary context switches: 4564
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