vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:24:34
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 100
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.53 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 187.594 0.67E-04 0.21E-03 0.17E-06
0 7 8.135 164.243 0.67E-04 0.21E-03 0.16E-06
1 7 8.135 67.533 0.42E-03 0.82E-03 0.97E-07
1 7 8.135 50.729 0.41E-03 0.81E-03 0.96E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 8.16, 16.48] = [ 18.66, 76.04] Ry
Optimized for a Real-space Cutoff 1.77 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.164 12.107 0.31E-04 0.65E-05 0.28E-07
0 9 8.164 9.948 0.43E-04 0.17E-04 0.65E-07
1 8 8.164 3.563 0.38E-04 0.67E-04 0.43E-07
1 8 8.164 4.524 0.44E-03 0.37E-03 0.39E-06
2 8 8.164 87.261 0.32E-03 0.52E-04 0.32E-06
2 8 8.164 70.950 0.32E-03 0.54E-04 0.32E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 13.42
optimisation between [QCUT,QGAM] = [ 8.18, 16.37] = [ 18.76, 75.03] Ry
Optimized for a Real-space Cutoff 1.82 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.184 13.244 0.54E-04 0.28E-04 0.31E-07
0 9 8.184 14.240 0.89E-04 0.57E-04 0.57E-07
1 8 8.184 4.828 0.41E-04 0.10E-04 0.49E-07
1 8 8.184 3.934 0.16E-03 0.61E-04 0.11E-06
2 8 8.184 87.714 0.41E-03 0.29E-03 0.28E-06
2 8 8.184 59.874 0.40E-03 0.28E-03 0.27E-06
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.533 0.787- 15 2.56 16 2.57 19 3.21 18 3.40 17 3.46
2 0.287 0.467 0.287- 16 2.56 15 2.57 20 3.21 17 3.40 18 3.46
3 0.787 0.033 0.213- 13 2.56 14 2.57 17 3.21 20 3.40 19 3.46
4 0.713 0.967 0.713- 14 2.56 13 2.57 18 3.21 19 3.40 20 3.46
5 0.787 0.467 0.213- 15 2.56 16 2.57 17 3.21 20 3.40 19 3.46
6 0.713 0.533 0.713- 16 2.56 15 2.57 18 3.21 19 3.40 20 3.46
7 0.213 0.967 0.787- 13 2.56 14 2.57 19 3.21 18 3.40 17 3.46
8 0.287 0.033 0.287- 14 2.56 13 2.57 20 3.21 17 3.40 18 3.46
9 0.994 0.250 0.562- 13 2.55 15 2.55 17 3.19 20 3.24
10 0.506 0.750 0.062- 14 2.55 16 2.55 18 3.19 19 3.24
11 0.006 0.750 0.438- 13 2.55 15 2.55 19 3.19 18 3.24
12 0.494 0.250 0.938- 14 2.55 16 2.55 20 3.19 17 3.24
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.10 20 4.10
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.10 19 4.10
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.10 20 4.10
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.10 19 4.10
17 0.047 0.250 0.010- 9 3.19 5 3.21 3 3.21 12 3.24 2 3.40 8 3.40 7 3.46 1 3.46
14 4.10 16 4.10
18 0.453 0.750 0.510- 10 3.19 6 3.21 4 3.21 11 3.24 1 3.40 7 3.40 2 3.46 8 3.46
13 4.10 15 4.10
19 0.953 0.750 0.990- 11 3.19 7 3.21 1 3.21 10 3.24 6 3.40 4 3.40 3 3.46 5 3.46
14 4.10 16 4.10
20 0.547 0.250 0.490- 12 3.19 8 3.21 2 3.21 9 3.24 5 3.40 3 3.40 6 3.46 4 3.46
13 4.10 15 4.10
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.213233930 0.532646690 0.786755550
0.286766070 0.467353310 0.286755550
0.786766070 0.032646690 0.213244450
0.713233930 0.967353310 0.713244450
0.786766070 0.467353310 0.213244450
0.713233930 0.532646690 0.713244450
0.213233930 0.967353310 0.786755550
0.286766070 0.032646690 0.286755550
0.993974660 0.250000000 0.561527730
0.506025340 0.750000000 0.061527730
0.006025340 0.750000000 0.438472270
0.493974660 0.250000000 0.938472270
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.047194480 0.250000000 0.009578400
0.452805520 0.750000000 0.509578400
0.952805520 0.750000000 0.990421600
0.547194480 0.250000000 0.490421600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.069766718 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049794060 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.070839733 0.000000000 0.000000000 0.500000000
Length of vectors
0.069766718 0.049794060 0.070839733
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.049794 0.000000 1.000000
0.069767 0.049794 0.000000 1.000000
0.000000 0.000000 0.070840 1.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.049794 0.070840 1.000000
0.069767 0.049794 0.070840 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1612 max aug-charges IRDMAX= 31114
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 112 NGYF= 160 NGZF= 112
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 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 = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.20E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= 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
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.06976672 0.00000000 0.00000000 0.125
0.00000000 0.04979406 0.00000000 0.125
0.06976672 0.04979406 0.00000000 0.125
0.00000000 0.00000000 0.07083973 0.125
0.06976672 0.00000000 0.07083973 0.125
0.00000000 0.04979406 0.07083973 0.125
0.06976672 0.04979406 0.07083973 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.21323393 0.53264669 0.78675555
0.28676607 0.46735331 0.28675555
0.78676607 0.03264669 0.21324445
0.71323393 0.96735331 0.71324445
0.78676607 0.46735331 0.21324445
0.71323393 0.53264669 0.71324445
0.21323393 0.96735331 0.78675555
0.28676607 0.03264669 0.28675555
0.99397466 0.25000000 0.56152773
0.50602534 0.75000000 0.06152773
0.00602534 0.75000000 0.43847227
0.49397466 0.25000000 0.93847227
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04719448 0.25000000 0.00957840
0.45280552 0.75000000 0.50957840
0.95280552 0.75000000 0.99042160
0.54719448 0.25000000 0.49042160
position of ions in cartesian coordinates (Angst):
1.52819234 5.34849628 5.55306690
2.05517815 4.69286206 2.02397397
5.63854864 0.32781711 1.50511896
5.11156283 9.71354123 5.03421189
5.63854864 4.69286206 1.50511896
5.11156283 5.34849628 5.03421189
1.52819234 9.71354123 5.55306690
2.05517815 0.32781711 2.02397397
7.12355893 2.51033959 3.96336708
3.62655254 7.53101875 0.43427415
0.04318205 7.53101875 3.09481878
3.54018844 2.51033959 6.62391171
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.33823061 2.51033959 0.06760613
3.24513988 7.53101875 3.59669906
6.82851037 7.53101875 6.99057973
3.92160110 2.51033959 3.46148680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 4830
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 4808
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 4800
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 4784
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 37109. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3107. kBytes
fftplans : 801. kBytes
grid : 1580. kBytes
one-center: 311. kBytes
wavefun : 1310. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1526
Maximum index for augmentation-charges 1159 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6074674E+03 (-0.5415748E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00290837
eigenvalues EBANDS = -573.16233786
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.46736953 eV
energy without entropy = 607.47027790 energy(sigma->0) = 607.46833899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.7061735E+03 (-0.6947289E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = 0.03572333
eigenvalues EBANDS = -1279.37450090
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.70616181 eV
energy without entropy = -98.74188514 energy(sigma->0) = -98.71806959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.4031670E+02 (-0.4025372E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = 0.04941233
eigenvalues EBANDS = -1319.70488747
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.02285937 eV
energy without entropy = -139.07227170 energy(sigma->0) = -139.03933015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.3578952E+00 (-0.3578736E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = 0.04953782
eigenvalues EBANDS = -1320.06290812
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38075454 eV
energy without entropy = -139.43029236 energy(sigma->0) = -139.39726715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.6324690E-02 (-0.6324636E-02)
number of electron 159.9999988 magnetization
augmentation part -16.1221433 magnetization
Broyden mixing:
rms(total) = 0.31385E+01 rms(broyden)= 0.31382E+01
rms(prec ) = 0.36316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323050
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = 0.04953928
eigenvalues EBANDS = -1320.06923428
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38707923 eV
energy without entropy = -139.43661852 energy(sigma->0) = -139.40359233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1190502E+02 (-0.3218303E+01)
number of electron 159.9999988 magnetization
augmentation part -15.2427410 magnetization
Broyden mixing:
rms(total) = 0.16072E+01 rms(broyden)= 0.16070E+01
rms(prec ) = 0.16566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
1.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.96227882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.10169389
PAW double counting = 10943.14934929 -10833.82423199
entropy T*S EENTRO = 0.03509012
eigenvalues EBANDS = -1355.34382698
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.48205659 eV
energy without entropy = -127.51714671 energy(sigma->0) = -127.49375330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.2352655E-02 (-0.2916063E+00)
number of electron 159.9999988 magnetization
augmentation part -15.2888755 magnetization
Broyden mixing:
rms(total) = 0.87091E+00 rms(broyden)= 0.87078E+00
rms(prec ) = 0.89844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
1.2547 2.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2109.98858582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.71778844
PAW double counting = 13477.61111969 -13371.51512134
entropy T*S EENTRO = 0.03284700
eigenvalues EBANDS = -1363.70460511
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.48440925 eV
energy without entropy = -127.51725625 energy(sigma->0) = -127.49535825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.7627147E-01 (-0.9599360E-01)
number of electron 159.9999988 magnetization
augmentation part -15.4896749 magnetization
Broyden mixing:
rms(total) = 0.16827E+00 rms(broyden)= 0.16821E+00
rms(prec ) = 0.23048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.3882 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2124.08885664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82899308
PAW double counting = 16320.54843082 -16210.66951950
entropy T*S EENTRO = 0.03373929
eigenvalues EBANDS = -1354.57561568
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.56068072 eV
energy without entropy = -127.59442001 energy(sigma->0) = -127.57192715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.6770104E-01 (-0.3467696E-01)
number of electron 159.9999988 magnetization
augmentation part -15.3598985 magnetization
Broyden mixing:
rms(total) = 0.50467E-01 rms(broyden)= 0.50441E-01
rms(prec ) = 0.61096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.2577 1.3447 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2118.19817169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.85124095
PAW double counting = 16202.71483182 -16094.09085241
entropy T*S EENTRO = 0.03250321
eigenvalues EBANDS = -1359.16467945
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49297967 eV
energy without entropy = -127.52548288 energy(sigma->0) = -127.50381407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.2899869E-04 (-0.1807160E-02)
number of electron 159.9999988 magnetization
augmentation part -15.3886682 magnetization
Broyden mixing:
rms(total) = 0.21445E-01 rms(broyden)= 0.21435E-01
rms(prec ) = 0.26684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
2.6084 2.3750 1.0584 1.0584 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.43344798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.92024662
PAW double counting = 16119.57972732 -16010.56105004
entropy T*S EENTRO = 0.03261575
eigenvalues EBANDS = -1357.39319025
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49295067 eV
energy without entropy = -127.52556642 energy(sigma->0) = -127.50382259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.2295550E-02 (-0.3195435E-03)
number of electron 159.9999988 magnetization
augmentation part -15.3860946 magnetization
Broyden mixing:
rms(total) = 0.14755E-01 rms(broyden)= 0.14754E-01
rms(prec ) = 0.17345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.6086 2.2961 1.2762 0.8824 0.8824 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.03628312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06130636
PAW double counting = 16133.22610733 -16023.83589520
entropy T*S EENTRO = 0.03252798
eigenvalues EBANDS = -1356.30515747
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49524622 eV
energy without entropy = -127.52777421 energy(sigma->0) = -127.50608888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1455574E-03 (-0.7891112E-04)
number of electron 159.9999988 magnetization
augmentation part -15.3786913 magnetization
Broyden mixing:
rms(total) = 0.46281E-02 rms(broyden)= 0.46255E-02
rms(prec ) = 0.48759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
2.6978 2.6978 1.4397 1.4397 0.9782 0.9782 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.60328726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05260945
PAW double counting = 16129.15428789 -16019.87326893
entropy T*S EENTRO = 0.03249720
eigenvalues EBANDS = -1356.62008691
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49510066 eV
energy without entropy = -127.52759787 energy(sigma->0) = -127.50593306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.4716582E-04 (-0.8100907E-05)
number of electron 159.9999988 magnetization
augmentation part -15.3797402 magnetization
Broyden mixing:
rms(total) = 0.31296E-02 rms(broyden)= 0.31272E-02
rms(prec ) = 0.35700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.8108 2.4082 1.5659 1.5659 0.9928 0.9928 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.70451242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05513100
PAW double counting = 16109.76365573 -16000.49046023
entropy T*S EENTRO = 0.03250623
eigenvalues EBANDS = -1356.51361604
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49514783 eV
energy without entropy = -127.52765406 energy(sigma->0) = -127.50598324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.3265270E-05 (-0.3164749E-05)
number of electron 159.9999988 magnetization
augmentation part -15.3785855 magnetization
Broyden mixing:
rms(total) = 0.60462E-03 rms(broyden)= 0.59197E-03
rms(prec ) = 0.65886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
3.0962 2.6613 2.1490 1.4850 1.4850 1.0613 0.9318 0.9164 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.63564030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05676737
PAW double counting = 16117.76025363 -16008.50505681
entropy T*S EENTRO = 0.03249298
eigenvalues EBANDS = -1356.56610934
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49514457 eV
energy without entropy = -127.52763754 energy(sigma->0) = -127.50597556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.7238123E-06 (-0.3942187E-06)
number of electron 159.9999988 magnetization
augmentation part -15.3787938 magnetization
Broyden mixing:
rms(total) = 0.26444E-03 rms(broyden)= 0.23449E-03
rms(prec ) = 0.23993E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
3.1293 2.4959 2.3848 1.6049 1.6049 0.9971 0.9841 0.9841 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.64989499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05764050
PAW double counting = 16117.24106149 -16007.98847777
entropy T*S EENTRO = 0.03249289
eigenvalues EBANDS = -1356.55011531
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49514529 eV
energy without entropy = -127.52763818 energy(sigma->0) = -127.50597625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1071166E-06 (-0.7312885E-08)
number of electron 159.9999988 magnetization
augmentation part -15.3787734 magnetization
Broyden mixing:
rms(total) = 0.14406E-03 rms(broyden)= 0.76892E-04
rms(prec ) = 0.86218E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
3.2033 2.4747 2.4747 1.8166 1.8166 1.2500 1.1372 0.9392 0.9392 0.9139
0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.64977500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05780637
PAW double counting = 16117.75793393 -16008.50453329
entropy T*S EENTRO = 0.03249285
eigenvalues EBANDS = -1356.55121816
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49514540 eV
energy without entropy = -127.52763824 energy(sigma->0) = -127.50597635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6370283E-07 (-0.1358116E-08)
number of electron 159.9999988 magnetization
augmentation part -15.3787734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.65252502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05795325
PAW double counting = 16117.92491339 -16008.67035331
entropy T*S EENTRO = 0.03249298
eigenvalues EBANDS = -1356.54977465
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.49514546 eV
energy without entropy = -127.52763844 energy(sigma->0) = -127.50597645
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.3672 2 -86.3672 3 -86.3672 4 -86.3672 5 -86.3672
6 -86.3672 7 -86.3672 8 -86.3672 9 -86.4291 10 -86.4291
11 -86.4291 12 -86.4291 13 -80.3460 14 -80.3460 15 -80.3460
16 -80.3460 17 -35.0575 18 -35.0575 19 -35.0575 20 -35.0575
E-fermi : 3.7197 XC(G=0): -9.4154 alpha+bet :-11.1188
Fermi energy: 3.7196812172
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3338 2.00000
2 -45.3335 2.00000
3 -45.3333 2.00000
4 -45.3331 2.00000
5 -23.3911 2.00000
6 -23.3903 2.00000
7 -23.3875 2.00000
8 -23.3857 2.00000
9 -23.3778 2.00000
10 -23.3773 2.00000
11 -23.3741 2.00000
12 -23.3735 2.00000
13 -23.3687 2.00000
14 -23.3670 2.00000
15 -23.3608 2.00000
16 -23.3600 2.00000
17 -22.8498 2.00000
18 -22.8436 2.00000
19 -22.8414 2.00000
20 -22.8378 2.00000
21 -8.9046 2.00000
22 -8.5634 2.00000
23 -8.5314 2.00000
24 -8.4809 2.00000
25 -8.4370 2.00000
26 -8.3748 2.00000
27 -8.2719 2.00000
28 -8.1593 2.00000
29 -8.1512 2.00000
30 -8.0931 2.00000
31 -8.0909 2.00000
32 -8.0414 2.00000
33 -8.0360 2.00000
34 -7.6593 2.00000
35 -7.4023 2.00000
36 -7.2866 2.00000
37 -7.2858 2.00000
38 -7.2585 2.00000
39 -7.2451 2.00000
40 -7.2192 2.00000
41 -7.1994 2.00000
42 -7.0986 2.00000
43 -6.8151 2.00000
44 -6.7612 2.00000
45 -0.6545 2.00000
46 -0.2745 2.00000
47 -0.0407 2.00000
48 0.1680 2.00000
49 0.3966 2.00000
50 0.4144 2.00000
51 0.4593 2.00000
52 0.7025 2.00000
53 0.7382 2.00000
54 0.7537 2.00000
55 1.0835 2.00000
56 1.2310 2.00000
57 1.2334 2.00000
58 1.2893 2.00000
59 1.3488 2.00000
60 1.5302 2.00000
61 1.5368 2.00000
62 1.7218 2.00000
63 1.7786 2.00000
64 1.7947 2.00000
65 1.9746 2.00000
66 2.0290 2.00000
67 2.4132 2.00000
68 2.4619 2.00000
69 2.7936 2.00000
70 2.8045 2.00000
71 2.8614 2.00000
72 3.2342 2.00318
73 3.2952 2.01055
74 3.3370 2.02094
75 3.3409 2.02218
76 3.4333 2.06111
77 3.5106 2.05841
78 3.5773 1.92808
79 3.5965 1.85412
80 3.6166 1.75684
81 4.6309 -0.00000
82 4.7230 -0.00000
83 4.7743 -0.00000
84 4.8978 -0.00000
85 6.1069 -0.00000
86 6.1120 -0.00000
87 6.4042 -0.00000
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80 3.3350 2.02033
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125 11.5721 0.00000
126 11.5722 0.00000
127 11.6070 0.00000
128 11.6070 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -45.3333 2.00000
2 -45.3333 2.00000
3 -45.3333 2.00000
4 -45.3333 2.00000
5 -23.3876 2.00000
6 -23.3876 2.00000
7 -23.3876 2.00000
8 -23.3876 2.00000
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13 -23.3645 2.00000
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18 -22.8426 2.00000
19 -22.8426 2.00000
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24 -8.7742 2.00000
25 -8.3300 2.00000
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28 -8.3300 2.00000
29 -8.0647 2.00000
30 -8.0647 2.00000
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33 -7.4877 2.00000
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38 -7.1856 2.00000
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60 1.3395 2.00000
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78 3.2782 2.00773
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80 3.2782 2.00773
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83 5.7784 -0.00000
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100 8.6082 -0.00000
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105 9.2524 0.00000
106 9.2524 0.00000
107 9.2524 0.00000
108 9.2524 0.00000
109 9.6255 0.00000
110 9.6255 0.00000
111 9.6255 0.00000
112 9.6255 0.00000
113 9.9318 0.00000
114 9.9318 0.00000
115 9.9318 0.00000
116 9.9318 0.00000
117 10.2926 0.00000
118 10.2926 0.00000
119 10.2926 0.00000
120 10.2926 0.00000
121 11.3994 0.00000
122 11.3994 0.00000
123 11.3994 0.00000
124 11.3994 0.00000
125 11.6274 0.00000
126 11.6274 0.00000
127 11.6274 0.00000
128 11.6274 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.514 45.379 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.379 52.117 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.261 -0.000 0.000 11.198 -0.001 0.000
-0.002 -0.002 -0.000 8.264 0.004 -0.001 11.202 0.005
0.002 0.002 0.000 0.004 8.264 0.000 0.005 11.203
-0.003 -0.003 11.198 -0.001 0.000 15.199 -0.001 0.000
-0.002 -0.003 -0.001 11.202 0.005 -0.001 15.205 0.007
0.002 0.003 0.000 0.005 11.203 0.000 0.007 15.205
total augmentation occupancy for first ion, spin component: 1
9.222 -4.959 -0.150 -0.236 0.127 0.057 0.096 -0.048
-4.959 3.034 0.133 0.204 -0.113 -0.046 -0.076 0.039
-0.150 0.133 3.801 -0.003 -0.026 -1.062 0.011 0.010
-0.236 0.204 -0.003 4.365 0.561 0.011 -1.363 -0.310
0.127 -0.113 -0.026 0.561 4.391 0.010 -0.310 -1.379
0.057 -0.046 -1.062 0.011 0.010 0.318 -0.005 -0.005
0.096 -0.076 0.011 -1.363 -0.310 -0.005 0.455 0.141
-0.048 0.039 0.010 -0.310 -1.379 -0.005 0.141 0.463
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3048.51617 -2956.82371 -3029.18193 0.00000 0.00000 -0.00000
Hartree 689.20439 737.73420 694.71633 -0.00000 -0.00000 -0.00000
E(xc) -592.03031 -591.79681 -591.96825 0.00000 0.00000 0.00000
Local -516.54680 -655.79207 -540.55264 -0.00000 0.00000 -0.00000
n-local 709.08689 709.93519 710.43955 0.00000 0.00000 0.00000
augment -226.17765 -225.93549 -226.61747 -0.00000 0.00000 0.00000
Kinetic 2418.89415 2415.49279 2417.00959 0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8223747 -1.9227718 -0.8916779 0.0000000 0.0000000 -0.0000000
in kB -2.5940184 -6.0650036 -2.8126218 0.0000000 0.0000000 -0.0000000
external PRESSURE = -3.8238813 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 -.129E+02 -.179E+02 -.122E+02 0.132E+02 0.180E+02 0.197E+00 -.194E+00 -.606E-01 -.110E-04 0.538E-05 0.487E-06
-.120E+02 0.129E+02 -.179E+02 0.122E+02 -.132E+02 0.180E+02 -.197E+00 0.194E+00 -.606E-01 0.110E-04 -.538E-05 0.487E-06
-.120E+02 -.129E+02 0.179E+02 0.122E+02 0.132E+02 -.180E+02 -.197E+00 -.194E+00 0.606E-01 0.110E-04 0.538E-05 -.487E-06
0.120E+02 0.129E+02 0.179E+02 -.122E+02 -.132E+02 -.180E+02 0.197E+00 0.194E+00 0.606E-01 -.110E-04 -.538E-05 -.487E-06
-.120E+02 0.129E+02 0.179E+02 0.122E+02 -.132E+02 -.180E+02 -.197E+00 0.194E+00 0.606E-01 0.110E-04 -.538E-05 -.487E-06
0.120E+02 -.129E+02 0.179E+02 -.122E+02 0.132E+02 -.180E+02 0.197E+00 -.194E+00 0.606E-01 -.110E-04 0.538E-05 -.487E-06
0.120E+02 0.129E+02 -.179E+02 -.122E+02 -.132E+02 0.180E+02 0.197E+00 0.194E+00 -.606E-01 -.110E-04 -.538E-05 0.487E-06
-.120E+02 -.129E+02 -.179E+02 0.122E+02 0.132E+02 0.180E+02 -.197E+00 -.194E+00 -.606E-01 0.110E-04 0.538E-05 0.487E-06
-.124E+02 0.166E-11 -.279E+02 0.125E+02 -.360E-13 0.281E+02 -.754E-01 0.000E+00 -.187E+00 -.273E-04 -.426E-14 0.265E-04
0.124E+02 0.108E-11 -.279E+02 -.125E+02 -.277E-13 0.281E+02 0.754E-01 0.000E+00 -.187E+00 0.273E-04 -.650E-13 0.265E-04
0.124E+02 -.235E-13 0.279E+02 -.125E+02 -.203E-13 -.281E+02 0.754E-01 0.000E+00 0.187E+00 0.273E-04 -.437E-13 -.265E-04
-.124E+02 -.404E-12 0.279E+02 0.125E+02 -.568E-13 -.281E+02 -.754E-01 0.000E+00 0.187E+00 -.273E-04 0.120E-13 -.265E-04
0.186E-12 -.304E-13 0.304E-12 -.107E-13 0.000E+00 0.688E-14 0.000E+00 0.000E+00 0.000E+00 -.102E-12 0.792E-13 -.143E-12
0.300E-12 0.114E-12 -.436E-11 -.533E-14 0.853E-13 -.124E-13 0.000E+00 0.000E+00 0.000E+00 -.665E-13 0.653E-13 -.387E-13
0.273E-12 0.364E-12 0.296E-12 -.711E-14 0.853E-13 -.633E-13 0.000E+00 0.000E+00 0.000E+00 -.145E-12 0.207E-13 -.171E-12
0.311E-12 -.181E-12 -.144E-11 0.115E-13 0.000E+00 0.293E-13 0.000E+00 0.000E+00 0.000E+00 -.164E-14 0.299E-13 -.159E-13
0.315E+02 -.513E-13 0.106E+02 -.311E+02 -.181E-13 -.105E+02 -.426E+00 -.827E-24 -.577E-01 0.114E-04 0.519E-13 -.201E-04
-.315E+02 0.984E-12 0.106E+02 0.311E+02 -.107E-13 -.105E+02 0.426E+00 0.000E+00 -.577E-01 -.114E-04 -.525E-13 -.201E-04
-.315E+02 0.146E-11 -.106E+02 0.311E+02 0.471E-13 0.105E+02 0.426E+00 0.827E-24 0.577E-01 -.114E-04 -.832E-13 0.201E-04
0.315E+02 -.116E-11 -.106E+02 -.311E+02 0.385E-13 0.105E+02 -.426E+00 0.000E+00 0.577E-01 0.114E-04 0.349E-13 0.201E-04
-----------------------------------------------------------------------------------------------
0.137E-10 0.623E-11 -.970E-11 0.142E-13 -.200E-13 -.178E-13 0.000E+00 0.278E-16 -.694E-17 -.316E-12 0.149E-12 -.418E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.52819 5.34850 5.55307 -0.039224 0.046458 0.019861
2.05518 4.69286 2.02397 0.039224 -0.046458 0.019861
5.63855 0.32782 1.50512 0.039224 0.046458 -0.019861
5.11156 9.71354 5.03421 -0.039224 -0.046458 -0.019861
5.63855 4.69286 1.50512 0.039224 -0.046458 -0.019861
5.11156 5.34850 5.03421 -0.039224 0.046458 -0.019861
1.52819 9.71354 5.55307 -0.039224 -0.046458 0.019861
2.05518 0.32782 2.02397 0.039224 0.046458 0.019861
7.12356 2.51034 3.96337 -0.007623 -0.000000 0.029111
3.62655 7.53102 0.43427 0.007623 -0.000000 0.029111
0.04318 7.53102 3.09482 0.007623 -0.000000 -0.029111
3.54019 2.51034 6.62391 -0.007623 -0.000000 -0.029111
0.00000 0.00000 3.52909 -0.000000 -0.000000 0.000000
3.58337 0.00000 0.00000 -0.000000 -0.000000 0.000000
0.00000 5.02068 3.52909 -0.000000 -0.000000 0.000000
3.58337 5.02068 0.00000 -0.000000 -0.000000 0.000000
0.33823 2.51034 0.06761 0.000199 -0.000000 0.033000
3.24514 7.53102 3.59670 -0.000199 -0.000000 0.033000
6.82851 7.53102 6.99058 -0.000199 -0.000000 -0.033000
3.92160 2.51034 3.46149 0.000199 -0.000000 -0.033000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.4951454597 eV
energy without entropy= -127.5276384357 energy(sigma->0) = -127.50597645
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.196E-02 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1566115E-02 (-0.1058801E-01)
number of electron 159.9999989 magnetization
augmentation part -15.3801617 magnetization
free energy = -0.127496711511E+03 energy without entropy= -0.127529373386E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.3004691E-03 (-0.3562680E-03)
number of electron 159.9999989 magnetization
augmentation part -15.3789634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
0.7440
free energy = -0.127497011980E+03 energy without entropy= -0.127529703284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1714854E-04 (-0.4435425E-05)
number of electron 159.9999989 magnetization
augmentation part -15.3790239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
1.0902 1.8529
free energy = -0.127496994832E+03 energy without entropy= -0.127529690966E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.6566703E-05 (-0.3812006E-05)
number of electron 159.9999989 magnetization
augmentation part -15.3790456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
1.8220 0.9019 1.4686
free energy = -0.127496988265E+03 energy without entropy= -0.127529680528E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.4741378E-06 (-0.3692428E-06)
number of electron 159.9999989 magnetization
augmentation part -15.3790398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.0286 1.4523 1.0395 0.6241
free energy = -0.127496988739E+03 energy without entropy= -0.127529681452E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) : 0.1281114E-07 (-0.7552728E-08)
number of electron 159.9999989 magnetization
augmentation part -15.3790398 magnetization
free energy = -0.127496988727E+03 energy without entropy= -0.127529681922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.3683 2 -86.3683 3 -86.3683 4 -86.3683 5 -86.3683
6 -86.3683 7 -86.3683 8 -86.3683 9 -86.4300 10 -86.4300
11 -86.4300 12 -86.4300 13 -80.3493 14 -80.3493 15 -80.3493
16 -80.3493 17 -35.0537 18 -35.0537 19 -35.0537 20 -35.0537
E-fermi : 3.7171 XC(G=0): -9.4155 alpha+bet :-11.1188
Fermi energy: 3.7171456422
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3368 2.00000
2 -45.3365 2.00000
3 -45.3363 2.00000
4 -45.3361 2.00000
5 -23.3937 2.00000
6 -23.3929 2.00000
7 -23.3902 2.00000
8 -23.3883 2.00000
9 -23.3803 2.00000
10 -23.3799 2.00000
11 -23.3767 2.00000
12 -23.3762 2.00000
13 -23.3713 2.00000
14 -23.3697 2.00000
15 -23.3633 2.00000
16 -23.3625 2.00000
17 -22.8466 2.00000
18 -22.8404 2.00000
19 -22.8382 2.00000
20 -22.8346 2.00000
21 -8.9051 2.00000
22 -8.5630 2.00000
23 -8.5313 2.00000
24 -8.4805 2.00000
25 -8.4347 2.00000
26 -8.3761 2.00000
27 -8.2715 2.00000
28 -8.1570 2.00000
29 -8.1516 2.00000
30 -8.0913 2.00000
31 -8.0882 2.00000
32 -8.0384 2.00000
33 -8.0342 2.00000
34 -7.6596 2.00000
35 -7.4040 2.00000
36 -7.2876 2.00000
37 -7.2854 2.00000
38 -7.2588 2.00000
39 -7.2430 2.00000
40 -7.2172 2.00000
41 -7.1977 2.00000
42 -7.0952 2.00000
43 -6.8131 2.00000
44 -6.7593 2.00000
45 -0.6535 2.00000
46 -0.2741 2.00000
47 -0.0409 2.00000
48 0.1686 2.00000
49 0.3966 2.00000
50 0.4146 2.00000
51 0.4600 2.00000
52 0.7026 2.00000
53 0.7401 2.00000
54 0.7553 2.00000
55 1.0814 2.00000
56 1.2317 2.00000
57 1.2342 2.00000
58 1.2882 2.00000
59 1.3492 2.00000
60 1.5308 2.00000
61 1.5366 2.00000
62 1.7222 2.00000
63 1.7784 2.00000
64 1.7960 2.00000
65 1.9731 2.00000
66 2.0274 2.00000
67 2.4131 2.00000
68 2.4605 2.00000
69 2.7916 2.00000
70 2.8049 2.00000
71 2.8613 2.00000
72 3.2326 2.00325
73 3.2930 2.01061
74 3.3292 2.01934
75 3.3374 2.02187
76 3.4279 2.05993
77 3.5044 2.06109
78 3.5751 1.92664
79 3.5953 1.84843
80 3.6156 1.74879
81 4.6307 -0.00000
82 4.7247 -0.00000
83 4.7744 -0.00000
84 4.8978 -0.00000
85 6.1035 -0.00000
86 6.1053 -0.00000
87 6.4007 -0.00000
88 6.4673 -0.00000
89 6.5502 -0.00000
90 6.6856 -0.00000
91 6.9150 -0.00000
92 7.2153 -0.00000
93 7.4972 -0.00000
94 7.5956 -0.00000
95 7.6010 -0.00000
96 7.7234 -0.00000
97 7.9504 -0.00000
98 7.9574 -0.00000
99 8.0861 -0.00000
100 8.1568 -0.00000
101 8.2360 -0.00000
102 8.2671 -0.00000
103 8.3915 -0.00000
104 8.4778 -0.00000
105 8.4806 -0.00000
106 8.5874 -0.00000
107 8.9556 -0.00000
108 9.2107 0.00000
109 9.3025 0.00000
110 9.3457 0.00000
111 9.3616 0.00000
112 9.5073 0.00000
113 9.6244 0.00000
114 10.0226 0.00000
115 10.0228 0.00000
116 10.1448 0.00000
117 10.1756 0.00000
118 10.1946 0.00000
119 10.3988 0.00000
120 10.4163 0.00000
121 10.7286 0.00000
122 11.0038 0.00000
123 11.4258 0.00000
124 11.4576 0.00000
125 11.6075 0.00000
126 11.6308 0.00000
127 11.6313 0.00000
128 11.8138 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.3363 2.00000
2 -45.3363 2.00000
3 -45.3361 2.00000
4 -45.3361 2.00000
5 -23.3894 2.00000
6 -23.3894 2.00000
7 -23.3854 2.00000
8 -23.3854 2.00000
9 -23.3852 2.00000
10 -23.3852 2.00000
11 -23.3721 2.00000
12 -23.3721 2.00000
13 -23.3718 2.00000
14 -23.3718 2.00000
15 -23.3690 2.00000
16 -23.3690 2.00000
17 -22.8411 2.00000
18 -22.8411 2.00000
19 -22.8383 2.00000
20 -22.8383 2.00000
21 -8.6939 2.00000
22 -8.6939 2.00000
23 -8.5928 2.00000
24 -8.5928 2.00000
25 -8.3770 2.00000
26 -8.3770 2.00000
27 -8.3453 2.00000
28 -8.3453 2.00000
29 -8.2388 2.00000
30 -8.2388 2.00000
31 -8.0839 2.00000
32 -8.0839 2.00000
33 -7.4630 2.00000
34 -7.4630 2.00000
35 -7.4034 2.00000
36 -7.4034 2.00000
37 -7.3108 2.00000
38 -7.3108 2.00000
39 -7.0785 2.00000
40 -7.0785 2.00000
41 -7.0649 2.00000
42 -7.0649 2.00000
43 -7.0055 2.00000
44 -7.0055 2.00000
45 -0.1457 2.00000
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37 -7.1853 2.00000
38 -7.1853 2.00000
39 -7.1853 2.00000
40 -7.1853 2.00000
41 -6.9437 2.00000
42 -6.9437 2.00000
43 -6.9437 2.00000
44 -6.9437 2.00000
45 -0.0413 2.00000
46 -0.0413 2.00000
47 -0.0413 2.00000
48 -0.0413 2.00000
49 0.6228 2.00000
50 0.6228 2.00000
51 0.6228 2.00000
52 0.6228 2.00000
53 0.7772 2.00000
54 0.7772 2.00000
55 0.7772 2.00000
56 0.7772 2.00000
57 1.3393 2.00000
58 1.3393 2.00000
59 1.3393 2.00000
60 1.3393 2.00000
61 1.7357 2.00000
62 1.7357 2.00000
63 1.7357 2.00000
64 1.7357 2.00000
65 2.1017 2.00000
66 2.1017 2.00000
67 2.1017 2.00000
68 2.1017 2.00000
69 2.5277 2.00000
70 2.5277 2.00000
71 2.5277 2.00000
72 2.5277 2.00000
73 2.7147 2.00000
74 2.7147 2.00000
75 2.7147 2.00000
76 2.7147 2.00000
77 3.2769 2.00791
78 3.2769 2.00791
79 3.2769 2.00791
80 3.2769 2.00791
81 5.7772 -0.00000
82 5.7772 -0.00000
83 5.7772 -0.00000
84 5.7772 -0.00000
85 6.1993 -0.00000
86 6.1993 -0.00000
87 6.1993 -0.00000
88 6.1993 -0.00000
89 6.6956 -0.00000
90 6.6956 -0.00000
91 6.6956 -0.00000
92 6.6956 -0.00000
93 7.6954 -0.00000
94 7.6954 -0.00000
95 7.6954 -0.00000
96 7.6954 -0.00000
97 8.6070 -0.00000
98 8.6070 -0.00000
99 8.6070 -0.00000
100 8.6070 -0.00000
101 8.9843 -0.00000
102 8.9843 -0.00000
103 8.9843 -0.00000
104 8.9843 -0.00000
105 9.2516 0.00000
106 9.2516 0.00000
107 9.2516 0.00000
108 9.2516 0.00000
109 9.6263 0.00000
110 9.6263 0.00000
111 9.6263 0.00000
112 9.6263 0.00000
113 9.9327 0.00000
114 9.9327 0.00000
115 9.9327 0.00000
116 9.9327 0.00000
117 10.2935 0.00000
118 10.2935 0.00000
119 10.2935 0.00000
120 10.2935 0.00000
121 11.4034 0.00000
122 11.4034 0.00000
123 11.4034 0.00000
124 11.4034 0.00000
125 11.6303 0.00000
126 11.6303 0.00000
127 11.6303 0.00000
128 11.6303 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
39.514 45.380 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.380 52.118 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.261 -0.000 0.000 11.198 -0.001 0.000
-0.002 -0.002 -0.000 8.264 0.004 -0.001 11.202 0.005
0.002 0.002 0.000 0.004 8.264 0.000 0.005 11.203
-0.003 -0.003 11.198 -0.001 0.000 15.199 -0.001 0.000
-0.002 -0.003 -0.001 11.202 0.005 -0.001 15.205 0.007
0.002 0.003 0.000 0.005 11.203 0.000 0.007 15.205
total augmentation occupancy for first ion, spin component: 1
9.219 -4.956 -0.150 -0.239 0.126 0.056 0.097 -0.047
-4.956 3.032 0.133 0.206 -0.112 -0.046 -0.077 0.038
-0.150 0.133 3.801 -0.002 -0.026 -1.062 0.010 0.010
-0.239 0.206 -0.002 4.364 0.559 0.010 -1.363 -0.309
0.126 -0.112 -0.026 0.559 4.390 0.010 -0.309 -1.378
0.056 -0.046 -1.062 0.010 0.010 0.318 -0.004 -0.005
0.097 -0.077 0.010 -1.363 -0.309 -0.004 0.455 0.141
-0.047 0.038 0.010 -0.309 -1.378 -0.005 0.141 0.462
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3049.51231 -2956.04223 -3029.59673 0.00000 0.00000 0.00000
Hartree 688.62534 737.98860 694.34815 -0.00000 -0.00000 -0.00000
E(xc) -592.02498 -591.78810 -591.96276 -0.00000 -0.00000 0.00000
Local -514.93246 -656.83136 -539.75413 0.00000 -0.00000 0.00000
n-local 709.04586 709.92620 710.42304 -0.00000 0.00000 0.00000
augment -226.17479 -225.93151 -226.61321 0.00000 0.00000 0.00000
Kinetic 2418.84833 2415.48303 2416.95375 0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8618804 -1.9322418 -0.9387694 0.0000000 0.0000000 0.0000000
in kB -2.7186314 -6.0948747 -2.9611624 0.0000000 0.0000000 0.0000000
external PRESSURE = -3.9248895 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.119E+02 -.128E+02 -.181E+02 -.122E+02 0.130E+02 0.182E+02 0.215E+00 -.205E+00 -.554E-01 -.494E-04 -.493E-04 0.482E-04
-.119E+02 0.128E+02 -.181E+02 0.122E+02 -.130E+02 0.182E+02 -.215E+00 0.205E+00 -.554E-01 0.494E-04 0.493E-04 0.482E-04
-.119E+02 -.128E+02 0.181E+02 0.122E+02 0.130E+02 -.182E+02 -.215E+00 -.205E+00 0.554E-01 0.494E-04 -.493E-04 -.482E-04
0.119E+02 0.128E+02 0.181E+02 -.122E+02 -.130E+02 -.182E+02 0.215E+00 0.205E+00 0.554E-01 -.494E-04 0.493E-04 -.482E-04
-.119E+02 0.128E+02 0.181E+02 0.122E+02 -.130E+02 -.182E+02 -.215E+00 0.205E+00 0.554E-01 0.494E-04 0.493E-04 -.482E-04
0.119E+02 -.128E+02 0.181E+02 -.122E+02 0.130E+02 -.182E+02 0.215E+00 -.205E+00 0.554E-01 -.494E-04 -.493E-04 -.482E-04
0.119E+02 0.128E+02 -.181E+02 -.122E+02 -.130E+02 0.182E+02 0.215E+00 0.205E+00 -.554E-01 -.494E-04 0.493E-04 0.482E-04
-.119E+02 -.128E+02 -.181E+02 0.122E+02 0.130E+02 0.182E+02 -.215E+00 -.205E+00 -.554E-01 0.494E-04 -.493E-04 0.482E-04
-.124E+02 -.603E-12 -.282E+02 0.125E+02 0.529E-14 0.284E+02 -.754E-01 0.000E+00 -.186E+00 -.325E-04 -.431E-12 0.194E-03
0.124E+02 -.402E-12 -.282E+02 -.125E+02 0.357E-14 0.284E+02 0.754E-01 0.000E+00 -.186E+00 0.325E-04 0.299E-12 0.194E-03
0.124E+02 0.137E-12 0.282E+02 -.125E+02 -.459E-14 -.284E+02 0.754E-01 0.000E+00 0.186E+00 0.325E-04 0.887E-13 -.194E-03
-.124E+02 -.865E-12 0.282E+02 0.125E+02 -.138E-14 -.284E+02 -.754E-01 0.000E+00 0.186E+00 -.325E-04 -.425E-12 -.194E-03
0.173E-12 -.105E-14 0.309E-12 0.604E-13 -.426E-13 0.631E-13 0.000E+00 0.000E+00 0.000E+00 0.486E-12 0.542E-12 0.320E-12
0.292E-12 0.139E-12 -.437E-11 0.782E-13 -.284E-13 -.617E-13 0.000E+00 0.000E+00 0.000E+00 0.419E-12 0.355E-12 -.386E-12
0.222E-12 0.337E-12 0.298E-12 0.639E-13 0.142E-13 0.382E-13 0.000E+00 0.000E+00 0.000E+00 0.203E-12 0.133E-12 -.577E-13
0.345E-12 -.202E-12 -.145E-11 0.853E-13 -.284E-13 -.799E-14 0.000E+00 0.000E+00 0.000E+00 0.409E-12 -.143E-12 -.137E-12
0.314E+02 0.111E-12 0.111E+02 -.309E+02 0.659E-13 -.110E+02 -.416E+00 0.000E+00 -.675E-01 0.147E-03 -.409E-12 -.133E-03
-.314E+02 0.129E-11 0.111E+02 0.309E+02 -.880E-14 -.110E+02 0.416E+00 0.000E+00 -.675E-01 -.147E-03 0.520E-12 -.133E-03
-.314E+02 -.228E-11 -.111E+02 0.309E+02 0.328E-13 0.110E+02 0.416E+00 0.000E+00 0.675E-01 -.147E-03 0.212E-12 0.133E-03
0.314E+02 -.362E-12 -.111E+02 -.309E+02 0.952E-14 0.110E+02 -.416E+00 0.000E+00 0.675E-01 0.147E-03 -.559E-12 0.133E-03
-----------------------------------------------------------------------------------------------
0.118E-11 -.346E-11 -.165E-11 0.355E-14 0.810E-13 0.160E-13 0.555E-16 0.278E-16 0.278E-16 0.106E-11 0.786E-12 -.495E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.52630 5.35074 5.55403 -0.030712 0.040043 0.021205
2.05707 4.69062 2.02493 0.030712 -0.040043 0.021205
5.64044 0.33006 1.50416 0.030712 0.040043 -0.021205
5.10967 9.71130 5.03325 -0.030712 -0.040043 -0.021205
5.64044 4.69062 1.50416 0.030712 -0.040043 -0.021205
5.10967 5.35074 5.03325 -0.030712 0.040043 -0.021205
1.52630 9.71130 5.55403 -0.030712 -0.040043 0.021205
2.05707 0.33006 2.02493 0.030712 0.040043 0.021205
7.12319 2.51034 3.96477 -0.007384 0.000000 0.030860
3.62692 7.53102 0.43568 0.007384 -0.000000 0.030860
0.04355 7.53102 3.09341 0.007384 0.000000 -0.030860
3.53982 2.51034 6.62251 -0.007384 0.000000 -0.030860
-0.00000 -0.00000 3.52909 0.000000 0.000000 0.000000
3.58337 -0.00000 0.00000 0.000000 0.000000 0.000000
-0.00000 5.02068 3.52909 0.000000 0.000000 0.000000
3.58337 5.02068 0.00000 0.000000 0.000000 0.000000
0.33824 2.51034 0.06920 0.005891 0.000000 0.027389
3.24513 7.53102 3.59829 -0.005891 0.000000 0.027389
6.82850 7.53102 6.98899 -0.005891 0.000000 -0.027389
3.92161 2.51034 3.45989 0.005891 -0.000000 -0.027389
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.4969887265 eV
energy without entropy= -127.5296819224 energy(sigma->0) = -127.50788646
d Force = 0.1834114E-02[ 0.170E-02, 0.196E-02] d Energy = 0.1843267E-02-0.915E-05
d Force = 0.6292106E+00[ 0.627E+00, 0.631E+00] d Ewald = 0.6292209E+00-0.103E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.150E-02 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 4.0811
eigenvalue spectrum of G is 4.0811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.6498930E-03 (-0.1646561E+00)
number of electron 159.9999995 magnetization
augmentation part -15.3841086 magnetization
free energy = -0.127497638632E+03 energy without entropy= -0.127530879907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.4682844E-02 (-0.5487159E-02)
number of electron 159.9999995 magnetization
augmentation part -15.3799005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
0.7397
free energy = -0.127502321477E+03 energy without entropy= -0.127535685318E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.2454383E-03 (-0.6114935E-04)
number of electron 159.9999995 magnetization
augmentation part -15.3801004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
1.0734 1.9796
free energy = -0.127502076038E+03 energy without entropy= -0.127535467930E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.9745529E-04 (-0.6059343E-04)
number of electron 159.9999995 magnetization
augmentation part -15.3801741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
1.7647 0.8974 1.5062
free energy = -0.127501978583E+03 energy without entropy= -0.127535370038E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.6248909E-05 (-0.6140262E-05)
number of electron 159.9999995 magnetization
augmentation part -15.3801039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.8164 1.7069 1.0215 0.5975
free energy = -0.127501984832E+03 energy without entropy= -0.127535375554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.1929839E-06 (-0.1417431E-06)
number of electron 159.9999995 magnetization
augmentation part -15.3800459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.4732 1.4690 1.4690 1.0320 0.8260
free energy = -0.127501985025E+03 energy without entropy= -0.127535377092E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.2169309E-06 (-0.3438199E-07)
number of electron 159.9999995 magnetization
augmentation part -15.3800950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4849
2.3551 2.3149 1.3006 1.2303 0.9590 0.7492
free energy = -0.127501984808E+03 energy without entropy= -0.127535379061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8598727E-07 (-0.4162179E-08)
number of electron 159.9999995 magnetization
augmentation part -15.3800950 magnetization
free energy = -0.127501984722E+03 energy without entropy= -0.127535378570E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.3733 2 -86.3733 3 -86.3733 4 -86.3733 5 -86.3733
6 -86.3733 7 -86.3733 8 -86.3733 9 -86.4334 10 -86.4334
11 -86.4334 12 -86.4334 13 -80.3633 14 -80.3633 15 -80.3633
16 -80.3633 17 -35.0379 18 -35.0379 19 -35.0379 20 -35.0379
E-fermi : 3.7072 XC(G=0): -9.4157 alpha+bet :-11.1188
Fermi energy: 3.7072329918
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3494 2.00000
2 -45.3491 2.00000
3 -45.3488 2.00000
4 -45.3486 2.00000
5 -23.4047 2.00000
6 -23.4039 2.00000
7 -23.4011 2.00000
8 -23.3992 2.00000
9 -23.3911 2.00000
10 -23.3908 2.00000
11 -23.3877 2.00000
12 -23.3871 2.00000
13 -23.3824 2.00000
14 -23.3809 2.00000
15 -23.3741 2.00000
16 -23.3734 2.00000
17 -22.8333 2.00000
18 -22.8271 2.00000
19 -22.8248 2.00000
20 -22.8211 2.00000
21 -8.9071 2.00000
22 -8.5620 2.00000
23 -8.5313 2.00000
24 -8.4798 2.00000
25 -8.4272 2.00000
26 -8.3810 2.00000
27 -8.2693 2.00000
28 -8.1525 2.00000
29 -8.1481 2.00000
30 -8.0836 2.00000
31 -8.0773 2.00000
32 -8.0264 2.00000
33 -8.0262 2.00000
34 -7.6603 2.00000
35 -7.4102 2.00000
36 -7.2944 2.00000
37 -7.2811 2.00000
38 -7.2599 2.00000
39 -7.2334 2.00000
40 -7.2082 2.00000
41 -7.1913 2.00000
42 -7.0815 2.00000
43 -6.8045 2.00000
44 -6.7513 2.00000
45 -0.6497 2.00000
46 -0.2728 2.00000
47 -0.0419 2.00000
48 0.1707 2.00000
49 0.3968 2.00000
50 0.4153 2.00000
51 0.4624 2.00000
52 0.7036 2.00000
53 0.7478 2.00000
54 0.7615 2.00000
55 1.0737 2.00000
56 1.2340 2.00000
57 1.2366 2.00000
58 1.2845 2.00000
59 1.3504 2.00000
60 1.5333 2.00000
61 1.5366 2.00000
62 1.7239 2.00000
63 1.7773 2.00000
64 1.8011 2.00000
65 1.9663 2.00000
66 2.0216 2.00000
67 2.4125 2.00000
68 2.4560 2.00000
69 2.7839 2.00000
70 2.8048 2.00000
71 2.8599 2.00000
72 3.2260 2.00349
73 3.2845 2.01090
74 3.2986 2.01387
75 3.3206 2.01973
76 3.4051 2.05434
77 3.4809 2.06790
78 3.5664 1.92255
79 3.5903 1.82621
80 3.6113 1.71740
81 4.6302 -0.00000
82 4.7288 -0.00000
83 4.7748 -0.00000
84 4.8985 -0.00000
85 6.0790 -0.00000
86 6.0875 -0.00000
87 6.3857 -0.00000
88 6.4519 -0.00000
89 6.5316 -0.00000
90 6.6766 -0.00000
91 6.9016 -0.00000
92 7.2006 -0.00000
93 7.4975 -0.00000
94 7.5958 -0.00000
95 7.6047 -0.00000
96 7.7206 -0.00000
97 7.9594 -0.00000
98 7.9692 -0.00000
99 8.0948 -0.00000
100 8.1643 -0.00000
101 8.2431 -0.00000
102 8.2820 -0.00000
103 8.3902 -0.00000
104 8.4739 -0.00000
105 8.4879 -0.00000
106 8.5905 -0.00000
107 8.9570 -0.00000
108 9.2243 0.00000
109 9.3159 0.00000
110 9.3674 0.00000
111 9.3755 0.00000
112 9.5147 0.00000
113 9.6357 0.00000
114 10.0175 0.00000
115 10.0324 0.00000
116 10.1855 0.00000
117 10.1863 0.00000
118 10.1949 0.00000
119 10.3984 0.00000
120 10.4336 0.00000
121 10.7295 0.00000
122 10.9841 0.00000
123 11.3859 0.00000
124 11.4197 0.00000
125 11.6006 0.00000
126 11.6121 0.00000
127 11.6345 0.00000
128 11.8278 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.3489 2.00000
2 -45.3489 2.00000
3 -45.3487 2.00000
4 -45.3487 2.00000
5 -23.4004 2.00000
6 -23.4004 2.00000
7 -23.3965 2.00000
8 -23.3965 2.00000
9 -23.3963 2.00000
10 -23.3963 2.00000
11 -23.3830 2.00000
12 -23.3830 2.00000
13 -23.3825 2.00000
14 -23.3825 2.00000
15 -23.3801 2.00000
16 -23.3801 2.00000
17 -22.8277 2.00000
18 -22.8277 2.00000
19 -22.8249 2.00000
20 -22.8249 2.00000
21 -8.6930 2.00000
22 -8.6930 2.00000
23 -8.5932 2.00000
24 -8.5932 2.00000
25 -8.3715 2.00000
26 -8.3715 2.00000
27 -8.3416 2.00000
28 -8.3416 2.00000
29 -8.2356 2.00000
30 -8.2356 2.00000
31 -8.0801 2.00000
32 -8.0801 2.00000
33 -7.4560 2.00000
34 -7.4560 2.00000
35 -7.4005 2.00000
36 -7.4005 2.00000
37 -7.3075 2.00000
38 -7.3075 2.00000
39 -7.0744 2.00000
40 -7.0744 2.00000
41 -7.0562 2.00000
42 -7.0562 2.00000
43 -6.9999 2.00000
44 -6.9999 2.00000
45 -0.1449 2.00000
46 -0.1449 2.00000
47 0.3976 2.00000
48 0.3976 2.00000
49 0.6613 2.00000
50 0.6613 2.00000
51 0.7649 2.00000
52 0.7649 2.00000
53 0.8226 2.00000
54 0.8226 2.00000
55 0.9845 2.00000
56 0.9845 2.00000
57 1.0029 2.00000
58 1.0029 2.00000
59 1.2548 2.00000
60 1.2548 2.00000
61 1.3304 2.00000
62 1.3304 2.00000
63 1.4679 2.00000
64 1.4679 2.00000
65 2.0059 2.00000
66 2.0059 2.00000
67 2.3533 2.00000
68 2.3533 2.00000
69 2.6125 2.00000
70 2.6125 2.00000
71 2.7770 2.00000
72 2.7770 2.00000
73 2.9575 2.00000
74 2.9575 2.00000
75 3.0801 2.00009
76 3.0801 2.00009
77 3.1129 2.00022
78 3.1129 2.00022
79 3.4002 2.05211
80 3.4002 2.05211
81 5.6404 -0.00000
82 5.6404 -0.00000
83 5.7624 -0.00000
84 5.7624 -0.00000
85 6.0533 -0.00000
86 6.0533 -0.00000
87 6.2832 -0.00000
88 6.2832 -0.00000
89 6.3762 -0.00000
90 6.3762 -0.00000
91 6.7902 -0.00000
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83 5.7711 -0.00000
84 5.7711 -0.00000
85 6.1752 -0.00000
86 6.1752 -0.00000
87 6.1752 -0.00000
88 6.1752 -0.00000
89 6.6831 -0.00000
90 6.6831 -0.00000
91 6.6831 -0.00000
92 6.6831 -0.00000
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94 7.6928 -0.00000
95 7.6928 -0.00000
96 7.6928 -0.00000
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98 8.6022 -0.00000
99 8.6022 -0.00000
100 8.6022 -0.00000
101 8.9821 -0.00000
102 8.9821 -0.00000
103 8.9821 -0.00000
104 8.9821 -0.00000
105 9.2484 0.00000
106 9.2484 0.00000
107 9.2484 0.00000
108 9.2484 0.00000
109 9.6279 0.00000
110 9.6279 0.00000
111 9.6279 0.00000
112 9.6279 0.00000
113 9.9376 0.00000
114 9.9376 0.00000
115 9.9376 0.00000
116 9.9376 0.00000
117 10.2984 0.00000
118 10.2984 0.00000
119 10.2984 0.00000
120 10.2984 0.00000
121 11.4187 0.00000
122 11.4187 0.00000
123 11.4187 0.00000
124 11.4187 0.00000
125 11.6411 0.00000
126 11.6411 0.00000
127 11.6411 0.00000
128 11.6411 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.516 45.381 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.381 52.120 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.261 -0.000 0.000 11.198 -0.001 0.000
-0.002 -0.002 -0.000 8.264 0.004 -0.001 11.203 0.005
0.002 0.002 0.000 0.004 8.265 0.000 0.005 11.203
-0.003 -0.003 11.198 -0.001 0.000 15.199 -0.001 0.000
-0.002 -0.003 -0.001 11.203 0.005 -0.001 15.205 0.007
0.002 0.003 0.000 0.005 11.203 0.000 0.007 15.206
total augmentation occupancy for first ion, spin component: 1
9.206 -4.946 -0.151 -0.249 0.123 0.055 0.101 -0.044
-4.946 3.024 0.134 0.215 -0.111 -0.045 -0.080 0.037
-0.151 0.134 3.802 0.001 -0.029 -1.062 0.009 0.012
-0.249 0.215 0.001 4.361 0.554 0.009 -1.361 -0.307
0.123 -0.111 -0.029 0.554 4.385 0.011 -0.306 -1.376
0.055 -0.045 -1.062 0.009 0.011 0.318 -0.004 -0.006
0.101 -0.080 0.009 -1.361 -0.306 -0.004 0.454 0.140
-0.044 0.037 0.012 -0.307 -1.376 -0.006 0.140 0.461
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3052.44708 -2953.46779 -3031.72173 0.00000 0.00000 0.00000
Hartree 686.75058 738.78766 692.66629 -0.00000 -0.00000 -0.00000
E(xc) -592.00138 -591.75494 -591.94161 -0.00000 0.00000 0.00000
Local -509.97730 -660.21009 -535.86438 0.00000 -0.00000 0.00000
n-local 708.90608 709.88049 710.36225 0.00000 0.00000 -0.00000
augment -226.16208 -225.91649 -226.59781 0.00000 0.00000 0.00000
Kinetic 2418.70024 2415.43981 2416.71327 -0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9678023 -1.9782313 -1.1205734 0.0000000 0.0000000 0.0000000
in kB -3.0527411 -6.2399398 -3.5346273 0.0000000 0.0000000 0.0000000
external PRESSURE = -4.2757694 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.117E+02 -.124E+02 -.186E+02 -.120E+02 0.127E+02 0.187E+02 0.266E+00 -.254E+00 -.562E-01 0.566E-04 0.301E-04 -.844E-04
-.117E+02 0.124E+02 -.186E+02 0.120E+02 -.127E+02 0.187E+02 -.266E+00 0.254E+00 -.562E-01 -.566E-04 -.301E-04 -.844E-04
-.117E+02 -.124E+02 0.186E+02 0.120E+02 0.127E+02 -.187E+02 -.266E+00 -.254E+00 0.562E-01 -.566E-04 0.301E-04 0.844E-04
0.117E+02 0.124E+02 0.186E+02 -.120E+02 -.127E+02 -.187E+02 0.266E+00 0.254E+00 0.562E-01 0.566E-04 -.301E-04 0.844E-04
-.117E+02 0.124E+02 0.186E+02 0.120E+02 -.127E+02 -.187E+02 -.266E+00 0.254E+00 0.562E-01 -.566E-04 -.301E-04 0.844E-04
0.117E+02 -.124E+02 0.186E+02 -.120E+02 0.127E+02 -.187E+02 0.266E+00 -.254E+00 0.562E-01 0.566E-04 0.301E-04 0.844E-04
0.117E+02 0.124E+02 -.186E+02 -.120E+02 -.127E+02 0.187E+02 0.266E+00 0.254E+00 -.562E-01 0.566E-04 -.301E-04 -.844E-04
-.117E+02 -.124E+02 -.186E+02 0.120E+02 0.127E+02 0.187E+02 -.266E+00 -.254E+00 -.562E-01 -.566E-04 0.301E-04 -.844E-04
-.122E+02 0.237E-12 -.292E+02 0.123E+02 0.643E-13 0.294E+02 -.724E-01 0.000E+00 -.189E+00 0.336E-04 -.958E-13 -.235E-03
0.122E+02 -.176E-12 -.292E+02 -.123E+02 0.588E-13 0.294E+02 0.724E-01 -.662E-23 -.189E+00 -.336E-04 0.701E-13 -.235E-03
0.122E+02 0.231E-12 0.292E+02 -.123E+02 0.417E-13 -.294E+02 0.724E-01 0.000E+00 0.189E+00 -.336E-04 0.665E-13 0.235E-03
-.122E+02 -.427E-12 0.292E+02 0.123E+02 0.553E-13 -.294E+02 -.724E-01 0.662E-23 0.189E+00 0.336E-04 -.120E-12 0.235E-03
0.204E-12 0.389E-13 0.326E-12 0.284E-13 0.711E-13 -.766E-13 0.000E+00 0.000E+00 0.000E+00 -.152E-12 -.708E-12 -.499E-12
0.208E-12 0.198E-12 -.437E-11 -.444E-13 0.142E-13 0.386E-13 0.000E+00 0.000E+00 0.000E+00 0.670E-13 -.756E-12 0.272E-12
0.234E-12 0.292E-12 0.321E-12 -.355E-13 -.171E-12 -.502E-13 0.000E+00 0.000E+00 0.000E+00 -.620E-13 0.744E-12 -.516E-12
0.281E-12 -.258E-12 -.145E-11 -.480E-13 -.995E-13 0.395E-13 0.000E+00 0.000E+00 0.000E+00 -.388E-14 0.858E-12 0.300E-12
0.308E+02 0.412E-13 0.126E+02 -.304E+02 -.323E-13 -.125E+02 -.380E+00 0.000E+00 -.101E+00 -.434E-04 -.182E-12 0.202E-03
-.308E+02 -.108E-11 0.126E+02 0.304E+02 0.160E-13 -.125E+02 0.380E+00 0.165E-23 -.101E+00 0.434E-04 0.121E-12 0.202E-03
-.308E+02 -.179E-11 -.126E+02 0.304E+02 -.372E-13 0.125E+02 0.380E+00 0.000E+00 0.101E+00 0.434E-04 0.182E-12 -.202E-03
0.308E+02 -.276E-12 -.126E+02 -.304E+02 0.108E-13 0.125E+02 -.380E+00 -.165E-23 0.101E+00 -.434E-04 -.158E-12 -.202E-03
-----------------------------------------------------------------------------------------------
-.280E-11 -.300E-11 -.831E-11 -.355E-14 -.713E-13 0.107E-13 0.111E-15 0.000E+00 0.139E-16 -.208E-12 0.852E-13 -.462E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51961 5.35946 5.55865 -0.007169 0.014219 0.018294
2.06376 4.68189 2.02955 0.007169 -0.014219 0.018294
5.64713 0.33879 1.49954 0.007169 0.014219 -0.018294
5.10298 9.70257 5.02863 -0.007169 -0.014219 -0.018294
5.64713 4.68189 1.49954 0.007169 -0.014219 -0.018294
5.10298 5.35946 5.02863 -0.007169 0.014219 -0.018294
1.51961 9.70257 5.55865 -0.007169 -0.014219 0.018294
2.06376 0.33879 2.02955 0.007169 0.014219 0.018294
7.12158 2.51034 3.97150 -0.005339 0.000000 0.032683
3.62853 7.53102 0.44240 0.005339 0.000000 0.032683
0.04516 7.53102 3.08669 0.005339 0.000000 -0.032683
3.53821 2.51034 6.61578 -0.005339 0.000000 -0.032683
0.00000 -0.00000 3.52909 0.000000 0.000000 0.000000
3.58337 -0.00000 0.00000 0.000000 0.000000 0.000000
0.00000 5.02068 3.52909 0.000000 0.000000 0.000000
3.58337 5.02068 0.00000 0.000000 0.000000 0.000000
0.33952 2.51034 0.07517 0.025751 0.000000 0.006347
3.24385 7.53102 3.60426 -0.025751 0.000000 0.006347
6.82722 7.53102 6.98302 -0.025751 0.000000 -0.006347
3.92289 2.51034 3.45393 0.025751 0.000000 -0.006347
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.5019847221 eV
energy without entropy= -127.5353785703 energy(sigma->0) = -127.51311600
d Force = 0.5017996E-02[ 0.325E-02, 0.679E-02] d Energy = 0.4995996E-02 0.220E-04
d Force = 0.2485244E+01[ 0.247E+01, 0.250E+01] d Ewald = 0.2485430E+01-0.186E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.574E-03 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 50.1109
eigenvalue spectrum of G is 4.7838 95.4380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.3200683E-03 (-0.5896896E-01)
number of electron 160.0000000 magnetization
augmentation part -15.3838833 magnetization
free energy = -0.127502304876E+03 energy without entropy= -0.127536252051E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.1832677E-02 (-0.2114240E-02)
number of electron 160.0000000 magnetization
augmentation part -15.3808693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
0.7349
free energy = -0.127504137553E+03 energy without entropy= -0.127538114429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) : 0.7115352E-04 (-0.2107172E-04)
number of electron 160.0000000 magnetization
augmentation part -15.3808830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
1.0612 2.0655
free energy = -0.127504066400E+03 energy without entropy= -0.127538032503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) : 0.3069525E-04 (-0.2169918E-04)
number of electron 160.0000000 magnetization
augmentation part -15.3809198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
1.9857 1.3254 0.8867
free energy = -0.127504035704E+03 energy without entropy= -0.127537990991E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1580696E-05 (-0.2270055E-05)
number of electron 160.0000000 magnetization
augmentation part -15.3808702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
2.0762 1.4284 1.0536 0.6385
free energy = -0.127504037285E+03 energy without entropy= -0.127537993011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6948540E-09 (-0.6267185E-07)
number of electron 160.0000000 magnetization
augmentation part -15.3808702 magnetization
free energy = -0.127504037284E+03 energy without entropy= -0.127537992729E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.3766 2 -86.3766 3 -86.3766 4 -86.3766 5 -86.3766
6 -86.3766 7 -86.3766 8 -86.3766 9 -86.4356 10 -86.4356
11 -86.4356 12 -86.4356 13 -80.3723 14 -80.3723 15 -80.3723
16 -80.3723 17 -35.0279 18 -35.0279 19 -35.0279 20 -35.0279
E-fermi : 3.7009 XC(G=0): -9.4157 alpha+bet :-11.1188
Fermi energy: 3.7009135789
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3575 2.00000
2 -45.3572 2.00000
3 -45.3569 2.00000
4 -45.3567 2.00000
5 -23.4118 2.00000
6 -23.4110 2.00000
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10 -23.3980 2.00000
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15 -23.3814 2.00000
16 -23.3806 2.00000
17 -22.8250 2.00000
18 -22.8188 2.00000
19 -22.8163 2.00000
20 -22.8127 2.00000
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25 -8.4272 2.00000
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62 1.7239 2.00000
63 1.7762 2.00000
64 1.8029 2.00000
65 1.9609 2.00000
66 2.0186 2.00000
67 2.4118 2.00000
68 2.4554 2.00000
69 2.7801 2.00000
70 2.8008 2.00000
71 2.8571 2.00000
72 3.2224 2.00369
73 3.2808 2.01140
74 3.2828 2.01180
75 3.3060 2.01735
76 3.3906 2.05059
77 3.4700 2.06924
78 3.5610 1.91942
79 3.5871 1.81121
80 3.6087 1.69576
81 4.6309 -0.00000
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84 4.8996 -0.00000
85 6.0660 -0.00000
86 6.0729 -0.00000
87 6.3746 -0.00000
88 6.4420 -0.00000
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91 6.8926 -0.00000
92 7.1910 -0.00000
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96 7.7196 -0.00000
97 7.9684 -0.00000
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105 8.4994 -0.00000
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107 8.9587 -0.00000
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120 10.4413 0.00000
121 10.7378 0.00000
122 10.9793 0.00000
123 11.3641 0.00000
124 11.3991 0.00000
125 11.5786 0.00000
126 11.6168 0.00000
127 11.6374 0.00000
128 11.8313 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.3570 2.00000
2 -45.3570 2.00000
3 -45.3568 2.00000
4 -45.3568 2.00000
5 -23.4074 2.00000
6 -23.4074 2.00000
7 -23.4036 2.00000
8 -23.4036 2.00000
9 -23.4035 2.00000
10 -23.4035 2.00000
11 -23.3902 2.00000
12 -23.3902 2.00000
13 -23.3896 2.00000
14 -23.3896 2.00000
15 -23.3871 2.00000
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17 -22.8193 2.00000
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27 -8.3404 2.00000
28 -8.3404 2.00000
29 -8.2338 2.00000
30 -8.2338 2.00000
31 -8.0760 2.00000
32 -8.0760 2.00000
33 -7.4504 2.00000
34 -7.4504 2.00000
35 -7.4014 2.00000
36 -7.4014 2.00000
37 -7.3047 2.00000
38 -7.3047 2.00000
39 -7.0709 2.00000
40 -7.0709 2.00000
41 -7.0510 2.00000
42 -7.0510 2.00000
43 -6.9972 2.00000
44 -6.9972 2.00000
45 -0.1442 2.00000
46 -0.1442 2.00000
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49 0.6627 2.00000
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51 0.7633 2.00000
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55 0.9856 2.00000
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57 1.0027 2.00000
58 1.0027 2.00000
59 1.2538 2.00000
60 1.2538 2.00000
61 1.3323 2.00000
62 1.3323 2.00000
63 1.4682 2.00000
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65 2.0064 2.00000
66 2.0064 2.00000
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70 2.6101 2.00000
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73 2.9527 2.00000
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75 3.0752 2.00009
76 3.0752 2.00009
77 3.1031 2.00020
78 3.1031 2.00020
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80 3.3985 2.05420
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111 9.4326 0.00000
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113 9.5423 0.00000
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123 11.1269 0.00000
124 11.1269 0.00000
125 11.7289 0.00000
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127 12.0092 0.00000
128 12.0092 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -45.3574 2.00000
2 -45.3574 2.00000
3 -45.3568 2.00000
4 -45.3568 2.00000
5 -23.4114 2.00000
6 -23.4114 2.00000
7 -23.4000 2.00000
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15 -23.3810 2.00000
16 -23.3810 2.00000
17 -22.8219 2.00000
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19 -22.8145 2.00000
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23 -8.5020 2.00000
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25 -8.4832 2.00000
26 -8.4832 2.00000
27 -8.1451 2.00000
28 -8.1451 2.00000
29 -8.1241 2.00000
30 -8.1241 2.00000
31 -8.0808 2.00000
32 -8.0808 2.00000
33 -7.7433 2.00000
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35 -7.4678 2.00000
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37 -7.3376 2.00000
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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
39.517 45.382 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.382 52.121 -0.002 -0.002 0.002 -0.003 -0.003 0.003
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-0.002 -0.003 -0.001 11.203 0.005 -0.001 15.205 0.007
0.002 0.003 0.000 0.005 11.203 0.000 0.007 15.206
total augmentation occupancy for first ion, spin component: 1
9.196 -4.938 -0.152 -0.250 0.128 0.055 0.101 -0.046
-4.938 3.017 0.135 0.216 -0.115 -0.045 -0.080 0.038
-0.152 0.135 3.803 0.001 -0.030 -1.062 0.009 0.012
-0.250 0.216 0.001 4.358 0.552 0.009 -1.360 -0.305
0.128 -0.115 -0.030 0.552 4.383 0.012 -0.305 -1.375
0.055 -0.045 -1.062 0.009 0.012 0.318 -0.004 -0.006
0.101 -0.080 0.009 -1.360 -0.305 -0.004 0.453 0.139
-0.046 0.038 0.012 -0.305 -1.375 -0.006 0.139 0.461
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3052.28515 -2953.56569 -3033.07075 0.00000 -0.00000 0.00000
Hartree 686.45217 738.59181 691.68032 -0.00000 -0.00000 -0.00000
E(xc) -591.98411 -591.74097 -591.92956 0.00000 0.00000 0.00000
Local -509.79179 -659.88750 -533.46226 0.00000 -0.00000 -0.00000
n-local 708.82837 709.81304 710.31791 0.00000 0.00000 -0.00000
augment -226.15066 -225.90811 -226.59138 0.00000 0.00000 0.00000
Kinetic 2418.70225 2415.36790 2416.55307 -0.00000 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9657878 -2.0664010 -1.2395250 0.0000000 0.0000000 0.0000000
in kB -3.0463866 -6.5180536 -3.9098366 0.0000000 0.0000000 0.0000000
external PRESSURE = -4.4914256 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.120E+02 -.124E+02 -.187E+02 -.122E+02 0.127E+02 0.188E+02 0.263E+00 -.268E+00 -.810E-01 -.391E-04 0.986E-04 0.274E-04
-.120E+02 0.124E+02 -.187E+02 0.122E+02 -.127E+02 0.188E+02 -.263E+00 0.268E+00 -.810E-01 0.391E-04 -.986E-04 0.274E-04
-.120E+02 -.124E+02 0.187E+02 0.122E+02 0.127E+02 -.188E+02 -.263E+00 -.268E+00 0.810E-01 0.391E-04 0.986E-04 -.274E-04
0.120E+02 0.124E+02 0.187E+02 -.122E+02 -.127E+02 -.188E+02 0.263E+00 0.268E+00 0.810E-01 -.391E-04 -.986E-04 -.274E-04
-.120E+02 0.124E+02 0.187E+02 0.122E+02 -.127E+02 -.188E+02 -.263E+00 0.268E+00 0.810E-01 0.391E-04 -.986E-04 -.274E-04
0.120E+02 -.124E+02 0.187E+02 -.122E+02 0.127E+02 -.188E+02 0.263E+00 -.268E+00 0.810E-01 -.391E-04 0.986E-04 -.274E-04
0.120E+02 0.124E+02 -.187E+02 -.122E+02 -.127E+02 0.188E+02 0.263E+00 0.268E+00 -.810E-01 -.391E-04 -.986E-04 0.274E-04
-.120E+02 -.124E+02 -.187E+02 0.122E+02 0.127E+02 0.188E+02 -.263E+00 -.268E+00 -.810E-01 0.391E-04 0.986E-04 0.274E-04
-.123E+02 -.371E-11 -.295E+02 0.124E+02 -.178E-13 0.298E+02 -.681E-01 0.000E+00 -.211E+00 -.107E-03 0.831E-13 -.706E-05
0.123E+02 -.324E-12 -.295E+02 -.124E+02 0.396E-14 0.298E+02 0.681E-01 -.662E-23 -.211E+00 0.107E-03 -.229E-12 -.706E-05
0.123E+02 0.242E-12 0.295E+02 -.124E+02 0.481E-14 -.298E+02 0.681E-01 0.000E+00 0.211E+00 0.107E-03 -.387E-13 0.706E-05
-.123E+02 0.101E-11 0.295E+02 0.124E+02 -.394E-14 -.298E+02 -.681E-01 0.662E-23 0.211E+00 -.107E-03 0.223E-12 0.706E-05
0.198E-12 0.269E-13 0.311E-12 0.355E-14 -.142E-13 -.155E-14 0.000E+00 0.000E+00 0.000E+00 -.189E-12 0.118E-11 0.927E-12
0.189E-12 0.211E-12 -.434E-11 -.293E-13 0.000E+00 0.160E-13 0.000E+00 0.000E+00 0.000E+00 -.130E-12 0.143E-11 -.954E-12
0.221E-12 0.308E-12 0.310E-12 0.355E-13 0.426E-13 -.404E-13 0.000E+00 0.000E+00 0.000E+00 -.214E-12 -.129E-11 0.842E-12
0.268E-12 -.274E-12 -.142E-11 -.302E-13 -.711E-13 0.524E-13 0.000E+00 0.000E+00 0.000E+00 -.833E-13 -.147E-11 -.820E-12
0.310E+02 0.116E-12 0.129E+02 -.306E+02 0.246E-13 -.128E+02 -.374E+00 0.000E+00 -.101E+00 0.731E-03 0.356E-12 0.308E-03
-.310E+02 0.859E-12 0.129E+02 0.306E+02 0.185E-13 -.128E+02 0.374E+00 0.000E+00 -.101E+00 -.731E-03 -.230E-12 0.308E-03
-.310E+02 0.128E-11 -.129E+02 0.306E+02 0.175E-13 0.128E+02 0.374E+00 0.000E+00 0.101E+00 -.731E-03 -.256E-12 -.308E-03
0.310E+02 -.917E-12 -.129E+02 -.306E+02 -.180E-13 0.128E+02 -.374E+00 0.000E+00 0.101E+00 0.731E-03 0.188E-12 -.308E-03
-----------------------------------------------------------------------------------------------
0.144E-11 -.174E-11 -.160E-11 0.284E-13 -.557E-13 0.178E-14 0.111E-15 0.000E+00 0.139E-16 -.569E-12 -.638E-13 -.464E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51712 5.36346 5.56240 -0.006298 0.007217 0.007673
2.06625 4.67790 2.03331 0.006298 -0.007217 0.007673
5.64962 0.34278 1.49578 0.006298 0.007217 -0.007673
5.10049 9.69858 5.02487 -0.006298 -0.007217 -0.007673
5.64962 4.67790 1.49578 0.006298 -0.007217 -0.007673
5.10049 5.36346 5.02487 -0.006298 0.007217 -0.007673
1.51712 9.69858 5.56240 -0.006298 -0.007217 0.007673
2.06625 0.34278 2.03331 0.006298 0.007217 0.007673
7.12043 2.51034 3.97789 -0.003579 0.000000 0.020688
3.62968 7.53102 0.44880 0.003579 0.000000 0.020688
0.04631 7.53102 3.08029 0.003579 -0.000000 -0.020688
3.53706 2.51034 6.60939 -0.003579 0.000000 -0.020688
0.00000 0.00000 3.52909 0.000000 0.000000 0.000000
3.58337 0.00000 0.00000 0.000000 0.000000 0.000000
0.00000 5.02068 3.52909 0.000000 0.000000 0.000000
3.58337 5.02068 0.00000 0.000000 0.000000 0.000000
0.34373 2.51034 0.07738 0.025760 0.000000 0.003613
3.23964 7.53102 3.60647 -0.025760 0.000000 0.003613
6.82301 7.53102 6.98080 -0.025760 -0.000000 -0.003613
3.92710 2.51034 3.45171 0.025760 -0.000000 -0.003613
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.5040372844 eV
energy without entropy= -127.5379927291 energy(sigma->0) = -127.51535577
d Force = 0.2047163E-02[ 0.160E-02, 0.250E-02] d Energy = 0.2052562E-02-0.540E-05
d Force = 0.1285001E+01[ 0.129E+01, 0.128E+01] d Ewald = 0.1285012E+01-0.103E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.274E-03 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 138.2165
eigenvalue spectrum of G is399.7116 7.4689 7.4689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3106183E-02 (-0.1488589E+00)
number of electron 160.0000007 magnetization
augmentation part -15.3864256 magnetization
free energy = -0.127500931102E+03 energy without entropy= -0.127535758581E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.5002024E-02 (-0.5815450E-02)
number of electron 160.0000007 magnetization
augmentation part -15.3821781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
0.7379
free energy = -0.127505933126E+03 energy without entropy= -0.127540784691E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) : 0.1513587E-03 (-0.5566556E-04)
number of electron 160.0000007 magnetization
augmentation part -15.3821501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
1.0663 2.0203
free energy = -0.127505781767E+03 energy without entropy= -0.127540610063E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.6463976E-04 (-0.4874283E-04)
number of electron 160.0000007 magnetization
augmentation part -15.3821460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
2.1018 1.2348 0.8769
free energy = -0.127505717128E+03 energy without entropy= -0.127540533060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.4187528E-05 (-0.4975776E-05)
number of electron 160.0000007 magnetization
augmentation part -15.3820854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.1787 1.2679 1.0718 0.6348
free energy = -0.127505721315E+03 energy without entropy= -0.127540536553E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.1075696E-06 (-0.1718814E-06)
number of electron 160.0000007 magnetization
augmentation part -15.3820191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
2.4835 1.4527 1.4527 0.8319 1.0292
free energy = -0.127505721207E+03 energy without entropy= -0.127540535463E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.2622382E-06 (-0.4031095E-07)
number of electron 160.0000007 magnetization
augmentation part -15.3820663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
2.5303 1.9575 1.2469 1.2469 0.7586 0.9503
free energy = -0.127505720945E+03 energy without entropy= -0.127540536388E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6582559E-07 (-0.4089614E-08)
number of electron 160.0000007 magnetization
augmentation part -15.3820663 magnetization
free energy = -0.127505720879E+03 energy without entropy= -0.127540536465E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.3821 2 -86.3821 3 -86.3821 4 -86.3821 5 -86.3821
6 -86.3821 7 -86.3821 8 -86.3821 9 -86.4390 10 -86.4390
11 -86.4390 12 -86.4390 13 -80.3862 14 -80.3862 15 -80.3862
16 -80.3862 17 -35.0122 18 -35.0122 19 -35.0122 20 -35.0122
E-fermi : 3.6912 XC(G=0): -9.4156 alpha+bet :-11.1188
Fermi energy: 3.6912104571
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3700 2.00000
2 -45.3697 2.00000
3 -45.3695 2.00000
4 -45.3693 2.00000
5 -23.4229 2.00000
6 -23.4221 2.00000
7 -23.4189 2.00000
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10 -23.4091 2.00000
11 -23.4057 2.00000
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13 -23.4005 2.00000
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25 -8.4295 2.00000
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36 -7.3006 2.00000
37 -7.2791 2.00000
38 -7.2606 2.00000
39 -7.2140 2.00000
40 -7.1905 2.00000
41 -7.1889 2.00000
42 -7.0634 2.00000
43 -6.7913 2.00000
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45 -0.6459 2.00000
46 -0.2728 2.00000
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50 0.4152 2.00000
51 0.4629 2.00000
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54 0.7668 2.00000
55 1.0626 2.00000
56 1.2343 2.00000
57 1.2356 2.00000
58 1.2801 2.00000
59 1.3509 2.00000
60 1.5375 2.00000
61 1.5423 2.00000
62 1.7228 2.00000
63 1.7742 2.00000
64 1.8054 2.00000
65 1.9528 2.00000
66 2.0139 2.00000
67 2.4105 2.00000
68 2.4546 2.00000
69 2.7744 2.00000
70 2.7928 2.00000
71 2.8517 2.00000
72 3.2174 2.00408
73 3.2582 2.00904
74 3.2751 2.01221
75 3.2832 2.01403
76 3.3677 2.04450
77 3.4535 2.07049
78 3.5525 1.91514
79 3.5822 1.78787
80 3.6048 1.66119
81 4.6322 -0.00000
82 4.7209 -0.00000
83 4.7758 -0.00000
84 4.9011 -0.00000
85 6.0472 -0.00000
86 6.0493 -0.00000
87 6.3569 -0.00000
88 6.4264 -0.00000
89 6.5110 -0.00000
90 6.6509 -0.00000
91 6.8782 -0.00000
92 7.1760 -0.00000
93 7.5037 -0.00000
94 7.5839 -0.00000
95 7.6100 -0.00000
96 7.7186 -0.00000
97 7.9838 -0.00000
98 7.9873 -0.00000
99 8.0967 -0.00000
100 8.1729 -0.00000
101 8.2628 -0.00000
102 8.3050 -0.00000
103 8.3859 -0.00000
104 8.4584 -0.00000
105 8.5193 -0.00000
106 8.6174 -0.00000
107 8.9614 -0.00000
108 9.2580 0.00000
109 9.3548 0.00000
110 9.3689 0.00000
111 9.4153 0.00000
112 9.5386 0.00000
113 9.6461 0.00000
114 10.0118 0.00000
115 10.0330 0.00000
116 10.1847 0.00000
117 10.1876 0.00000
118 10.2391 0.00000
119 10.3972 0.00000
120 10.4518 0.00000
121 10.7548 0.00000
122 10.9740 0.00000
123 11.3318 0.00000
124 11.3689 0.00000
125 11.5436 0.00000
126 11.6238 0.00000
127 11.6450 0.00000
128 11.8351 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -45.3695 2.00000
2 -45.3695 2.00000
3 -45.3694 2.00000
4 -45.3694 2.00000
5 -23.4183 2.00000
6 -23.4183 2.00000
7 -23.4148 2.00000
8 -23.4148 2.00000
9 -23.4145 2.00000
10 -23.4145 2.00000
11 -23.4013 2.00000
12 -23.4013 2.00000
13 -23.4007 2.00000
14 -23.4007 2.00000
15 -23.3980 2.00000
16 -23.3980 2.00000
17 -22.8061 2.00000
18 -22.8061 2.00000
19 -22.8033 2.00000
20 -22.8033 2.00000
21 -8.6943 2.00000
22 -8.6943 2.00000
23 -8.5906 2.00000
24 -8.5906 2.00000
25 -8.3679 2.00000
26 -8.3679 2.00000
27 -8.3395 2.00000
28 -8.3395 2.00000
29 -8.2307 2.00000
30 -8.2307 2.00000
31 -8.0687 2.00000
32 -8.0687 2.00000
33 -7.4411 2.00000
34 -7.4411 2.00000
35 -7.4029 2.00000
36 -7.4029 2.00000
37 -7.3003 2.00000
38 -7.3003 2.00000
39 -7.0645 2.00000
40 -7.0645 2.00000
41 -7.0438 2.00000
42 -7.0438 2.00000
43 -6.9931 2.00000
44 -6.9931 2.00000
45 -0.1431 2.00000
46 -0.1431 2.00000
47 0.3953 2.00000
48 0.3953 2.00000
49 0.6650 2.00000
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51 0.7607 2.00000
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53 0.8180 2.00000
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55 0.9869 2.00000
56 0.9869 2.00000
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58 1.0019 2.00000
59 1.2515 2.00000
60 1.2515 2.00000
61 1.3351 2.00000
62 1.3351 2.00000
63 1.4689 2.00000
64 1.4689 2.00000
65 2.0067 2.00000
66 2.0067 2.00000
67 2.3482 2.00000
68 2.3482 2.00000
69 2.6059 2.00000
70 2.6059 2.00000
71 2.7723 2.00000
72 2.7723 2.00000
73 2.9450 2.00000
74 2.9450 2.00000
75 3.0675 2.00009
76 3.0675 2.00009
77 3.0875 2.00017
78 3.0875 2.00017
79 3.3956 2.05725
80 3.3956 2.05725
81 5.6253 -0.00000
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85 6.0416 -0.00000
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87 6.2699 -0.00000
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91 6.7679 -0.00000
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93 7.5320 -0.00000
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95 7.9598 -0.00000
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97 8.3175 -0.00000
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99 8.4852 -0.00000
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103 8.9578 -0.00000
104 8.9578 -0.00000
105 9.0658 0.00000
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107 9.2563 0.00000
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109 9.3899 0.00000
110 9.3899 0.00000
111 9.4430 0.00000
112 9.4430 0.00000
113 9.5505 0.00000
114 9.5505 0.00000
115 9.7451 0.00000
116 9.7451 0.00000
117 9.9393 0.00000
118 9.9393 0.00000
119 10.3676 0.00000
120 10.3676 0.00000
121 10.4202 0.00000
122 10.4202 0.00000
123 11.1503 0.00000
124 11.1503 0.00000
125 11.7142 0.00000
126 11.7142 0.00000
127 12.0060 0.00000
128 12.0060 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -45.3699 2.00000
2 -45.3699 2.00000
3 -45.3693 2.00000
4 -45.3693 2.00000
5 -23.4224 2.00000
6 -23.4224 2.00000
7 -23.4113 2.00000
8 -23.4113 2.00000
9 -23.4097 2.00000
10 -23.4097 2.00000
11 -23.4062 2.00000
12 -23.4062 2.00000
13 -23.4054 2.00000
14 -23.4054 2.00000
15 -23.3922 2.00000
16 -23.3922 2.00000
17 -22.8086 2.00000
18 -22.8086 2.00000
19 -22.8012 2.00000
20 -22.8012 2.00000
21 -8.7207 2.00000
22 -8.7207 2.00000
23 -8.5052 2.00000
24 -8.5052 2.00000
25 -8.4853 2.00000
26 -8.4853 2.00000
27 -8.1384 2.00000
28 -8.1384 2.00000
29 -8.1158 2.00000
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31 -8.0726 2.00000
32 -8.0726 2.00000
33 -7.7401 2.00000
34 -7.7401 2.00000
35 -7.4665 2.00000
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37 -7.3377 2.00000
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41 -6.9521 2.00000
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55 0.9546 2.00000
56 0.9546 2.00000
57 1.0038 2.00000
58 1.0038 2.00000
59 1.2461 2.00000
60 1.2461 2.00000
61 1.2922 2.00000
62 1.2922 2.00000
63 2.1256 2.00000
64 2.1256 2.00000
65 2.2033 2.00000
66 2.2033 2.00000
67 2.4083 2.00000
68 2.4083 2.00000
69 2.4513 2.00000
70 2.4513 2.00000
71 3.0950 2.00021
72 3.0950 2.00021
73 3.1361 2.00062
74 3.1361 2.00062
75 3.3353 2.03047
76 3.3353 2.03047
77 3.3512 2.03709
78 3.3512 2.03709
79 3.4143 2.06466
80 3.4143 2.06466
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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
39.518 45.384 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.384 52.123 -0.002 -0.002 0.002 -0.003 -0.003 0.003
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total augmentation occupancy for first ion, spin component: 1
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0.102 -0.081 0.009 -1.358 -0.304 -0.004 0.452 0.138
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3051.75929 -2953.99922 -3034.85887 0.00000 0.00000 -0.00000
Hartree 686.11801 738.28623 690.30321 -0.00000 -0.00000 -0.00000
E(xc) -591.95833 -591.72307 -591.91210 0.00000 -0.00000 0.00000
Local -509.91356 -659.09204 -530.20419 0.00000 -0.00000 -0.00000
n-local 708.71284 709.72618 710.25327 0.00000 0.00000 -0.00000
augment -226.13400 -225.89764 -226.58243 0.00000 0.00000 0.00000
Kinetic 2418.76290 2415.23999 2416.30894 -0.00000 0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9082950 -2.1964465 -1.4290385 0.0000000 0.0000000 0.0000000
in kB -2.8650369 -6.9282562 -4.5076195 0.0000000 0.0000000 0.0000000
external PRESSURE = -4.7669709 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 -.126E+02 -.188E+02 -.126E+02 0.129E+02 0.189E+02 0.261E+00 -.286E+00 -.112E+00 0.385E-04 -.223E-04 -.362E-04
-.123E+02 0.126E+02 -.188E+02 0.126E+02 -.129E+02 0.189E+02 -.261E+00 0.286E+00 -.112E+00 -.385E-04 0.223E-04 -.362E-04
-.123E+02 -.126E+02 0.188E+02 0.126E+02 0.129E+02 -.189E+02 -.261E+00 -.286E+00 0.112E+00 -.385E-04 -.223E-04 0.362E-04
0.123E+02 0.126E+02 0.188E+02 -.126E+02 -.129E+02 -.189E+02 0.261E+00 0.286E+00 0.112E+00 0.385E-04 0.223E-04 0.362E-04
-.123E+02 0.126E+02 0.188E+02 0.126E+02 -.129E+02 -.189E+02 -.261E+00 0.286E+00 0.112E+00 -.385E-04 0.223E-04 0.362E-04
0.123E+02 -.126E+02 0.188E+02 -.126E+02 0.129E+02 -.189E+02 0.261E+00 -.286E+00 0.112E+00 0.385E-04 -.223E-04 0.362E-04
0.123E+02 0.126E+02 -.188E+02 -.126E+02 -.129E+02 0.189E+02 0.261E+00 0.286E+00 -.112E+00 0.385E-04 0.223E-04 -.362E-04
-.123E+02 -.126E+02 -.188E+02 0.126E+02 0.129E+02 0.189E+02 -.261E+00 -.286E+00 -.112E+00 -.385E-04 -.223E-04 -.362E-04
-.125E+02 0.114E-12 -.300E+02 0.126E+02 0.111E-13 0.303E+02 -.556E-01 0.000E+00 -.252E+00 -.261E-04 0.428E-13 -.941E-04
0.125E+02 0.674E-12 -.300E+02 -.126E+02 0.581E-13 0.303E+02 0.556E-01 0.000E+00 -.252E+00 0.261E-04 -.436E-13 -.941E-04
0.125E+02 0.175E-12 0.300E+02 -.126E+02 0.384E-13 -.303E+02 0.556E-01 0.000E+00 0.252E+00 0.261E-04 -.755E-13 0.941E-04
-.125E+02 0.955E-12 0.300E+02 0.126E+02 -.299E-13 -.303E+02 -.556E-01 0.000E+00 0.252E+00 -.261E-04 0.934E-14 0.941E-04
0.175E-12 -.284E-14 0.306E-12 -.355E-13 -.568E-13 -.344E-13 0.000E+00 0.000E+00 0.000E+00 -.169E-12 -.571E-12 -.212E-12
0.107E-12 0.208E-12 -.434E-11 -.338E-13 0.284E-13 0.506E-13 0.000E+00 0.000E+00 0.000E+00 -.170E-13 -.691E-12 -.111E-13
0.203E-12 0.336E-12 0.264E-12 0.142E-13 0.000E+00 -.142E-13 0.000E+00 0.000E+00 0.000E+00 -.203E-12 0.630E-12 -.196E-12
0.192E-12 -.277E-12 -.138E-11 -.160E-13 0.000E+00 0.790E-13 0.000E+00 0.000E+00 0.000E+00 0.666E-14 0.757E-12 -.308E-13
0.315E+02 0.651E-13 0.130E+02 -.312E+02 -.141E-15 -.129E+02 -.373E+00 0.000E+00 -.971E-01 0.759E-04 0.321E-13 0.669E-04
-.315E+02 0.103E-11 0.130E+02 0.312E+02 0.480E-13 -.129E+02 0.373E+00 0.000E+00 -.971E-01 -.759E-04 -.116E-12 0.669E-04
-.315E+02 0.159E-11 -.130E+02 0.312E+02 0.160E-13 0.129E+02 0.373E+00 0.000E+00 0.971E-01 -.759E-04 -.541E-13 -.669E-04
0.315E+02 -.961E-12 -.130E+02 -.312E+02 0.213E-13 0.129E+02 -.373E+00 0.000E+00 0.971E-01 0.759E-04 0.109E-12 -.669E-04
-----------------------------------------------------------------------------------------------
0.223E-11 0.337E-11 0.948E-11 0.391E-13 -.542E-15 0.178E-13 0.000E+00 0.000E+00 -.833E-16 -.417E-12 0.970E-13 -.465E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -0.006226 -0.000440 -0.004965
2.07020 4.67217 2.03869 0.006226 0.000440 -0.004965
5.65357 0.34851 1.49040 0.006226 -0.000440 0.004965
5.09654 9.69285 5.01949 -0.006226 0.000440 0.004965
5.65357 4.67217 1.49040 0.006226 0.000440 0.004965
5.09654 5.36919 5.01949 -0.006226 -0.000440 0.004965
1.51317 9.69285 5.56779 -0.006226 0.000440 -0.004965
2.07020 0.34851 2.03869 0.006226 -0.000440 -0.004965
7.11856 2.51034 3.98833 0.003069 -0.000000 0.000334
3.63155 7.53102 0.45924 -0.003069 -0.000000 0.000334
0.04818 7.53102 3.06986 -0.003069 -0.000000 -0.000334
3.53519 2.51034 6.59895 0.003069 -0.000000 -0.000334
0.00000 0.00000 3.52909 0.000000 -0.000000 0.000000
3.58337 0.00000 0.00000 0.000000 -0.000000 0.000000
0.00000 5.02068 3.52909 0.000000 -0.000000 0.000000
3.58337 5.02068 0.00000 0.000000 -0.000000 0.000000
0.35256 2.51034 0.08055 0.019154 0.000000 0.000790
3.23081 7.53102 3.60964 -0.019154 -0.000000 0.000790
6.81418 7.53102 6.97764 -0.019154 -0.000000 -0.000790
3.93593 2.51034 3.44855 0.019154 0.000000 -0.000790
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.5057208794 eV
energy without entropy= -127.5405364655 energy(sigma->0) = -127.51732607
d Force = 0.1673944E-02[ 0.641E-03, 0.271E-02] d Energy = 0.1683595E-02-0.965E-05
d Force = 0.1695551E+01[ 0.171E+01, 0.168E+01] d Ewald = 0.1695566E+01-0.152E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.973E-04 g(Stress)= 0.000E+00
retain information from N= 4 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 259.8525
eigenvalue spectrum of G is855.5052168.7755 7.5646 7.5646
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.153 2.115 0.010 3.278
2 1.153 2.115 0.010 3.278
3 1.153 2.115 0.010 3.278
4 1.153 2.115 0.010 3.278
5 1.153 2.115 0.010 3.278
6 1.153 2.115 0.010 3.278
7 1.153 2.115 0.010 3.278
8 1.153 2.115 0.010 3.278
9 1.154 2.116 0.011 3.282
10 1.154 2.116 0.011 3.282
11 1.154 2.116 0.011 3.282
12 1.154 2.116 0.011 3.282
13 2.095 5.992 1.430 9.517
14 2.095 5.992 1.430 9.517
15 2.095 5.992 1.430 9.517
16 2.095 5.992 1.430 9.517
17 2.017 5.843 0.479 8.339
18 2.017 5.843 0.479 8.339
19 2.017 5.843 0.479 8.339
20 2.017 5.843 0.479 8.339
--------------------------------------------------
tot 30.29 72.73 7.76 110.78
total amount of memory used by VASP MPI-rank0 37109. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3107. kBytes
fftplans : 801. kBytes
grid : 1580. kBytes
one-center: 311. kBytes
wavefun : 1310. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 73.962
User time (sec): 73.137
System time (sec): 0.824
Elapsed time (sec): 78.324
Maximum memory used (kb): 90784.
Average memory used (kb): N/A
Minor page faults: 8525
Major page faults: 62
Voluntary context switches: 75657