vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.24 13:53:45
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 = * SmGa7O12 (P1) ~ beta-Ga2O3.cif (VASP)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 1000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.012 -0.022 -0.006 -0.019 2*0 -0.001 0 0.006 0.002 0.02 0.014 0.585 0.188 0.003 0.046 0.005 0.001 2*0
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 -1 -1
LDAUU = 0 0 0
LDAUJ = 0 0 0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.62 1.26 0.73
NPAR = 64
POTCAR: PAW_PBE Sm_3 07Sep2000
POTCAR: PAW_PBE Ga_d 06Jul2010
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| 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 Sm_3 07Sep2000
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 Ga_d 06Jul2010
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Sm_3 07Sep2000 :
energy of atom 1 EATOM= -974.5430
kinetic energy error for atom= 0.0010 (will be added to EATOM!!)
PAW_PBE Ga_d 06Jul2010 :
energy of atom 2 EATOM=-2148.8298
kinetic energy error for atom= 0.0102 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: * SmGa7O12 (P1) ~ beta-Ga2O3.cif (VASP
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 0.140 0.500 0.248- 15 2.26 11 2.32 11 2.32 14 2.33 14 2.33 12 2.41 10 2.70 3 3.17
3 3.17 4 3.32 2 3.35 2 3.35
2 0.344 0.000 0.656- 13 1.97 13 1.97 16 1.98 11 1.99 12 2.02 12 2.02 1 3.35 1 3.35
3 0.103 0.000 0.771- 11 1.81 14 1.87 10 1.91 10 1.91 1 3.17 1 3.17
4 0.398 0.500 0.185- 13 1.86 12 1.86 9 1.89 9 1.89 1 3.32
5 0.650 0.000 0.339- 9 1.91 18 2.03 20 2.03 20 2.03 17 2.07 17 2.07
6 0.842 0.500 0.707- 19 1.97 19 1.97 18 2.05 18 2.05 10 2.07 17 2.08
7 0.596 0.500 0.816- 16 1.85 16 1.85 20 1.87 17 1.89
8 0.880 0.000 0.219- 15 1.83 15 1.83 19 1.85 18 1.88
9 0.489 0.000 0.244- 4 1.89 4 1.89 5 1.91
10 0.016 0.500 0.798- 3 1.91 3 1.91 6 2.07 1 2.70
11 0.176 0.000 0.548- 3 1.81 2 1.99 1 2.32 1 2.32
12 0.340 0.500 0.439- 4 1.86 2 2.02 2 2.02 1 2.41
13 0.349 0.500 0.863- 4 1.86 2 1.97 2 1.97
14 0.219 0.000 0.050- 3 1.87 1 2.33 1 2.33
15 0.962 0.500 0.283- 8 1.83 8 1.83 1 2.26
16 0.511 0.000 0.753- 7 1.85 7 1.85 2 1.98
17 0.666 0.500 0.574- 7 1.89 5 2.07 5 2.07 6 2.08
18 0.821 0.000 0.475- 8 1.88 5 2.03 6 2.05 6 2.05
19 0.827 0.000 0.898- 8 1.85 6 1.97 6 1.97
20 0.670 0.500 0.134- 7 1.87 5 2.03 5 2.03
LATTYP: Found a simple monoclinic cell.
ALAT = 6.0054584647
B/A-ratio = 0.5159139070
C/A-ratio = 2.0146285182
COS(beta) = -0.2060338970
Lattice vectors:
A1 = ( -1.5423632800, 0.0000000000, 5.8040198900)
A2 = ( 0.0000000000, 3.0982995400, 0.0000000000)
A3 = ( -10.8018633100, 0.0000000000, -5.4497645300)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1h.
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 monoclinic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The overall configuration has the point symmetry C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 220.2883
direct lattice vectors reciprocal lattice vectors
12.344226590 0.000000000 -0.354255360 0.081632076 0.000000000 0.021692951
0.000000000 3.098299540 0.000000000 0.000000000 0.322757689 0.000000000
-1.542363280 0.000000000 5.804019890 0.004982512 0.000000000 0.173618434
length of vectors
12.349308765 3.098299540 6.005458465 0.084465259 0.322757689 0.173689913
position of ions in fractional coordinates (direct lattice)
0.139577000 0.500000000 0.247704700
0.343820470 0.000000000 0.655869760
0.102973480 0.000000000 0.771082300
0.397926800 0.500000000 0.185291680
0.650249430 0.000000000 0.338551180
0.841751810 0.500000000 0.706777490
0.596498450 0.500000000 0.816244910
0.879649270 0.000000000 0.218580320
0.488865160 0.000000000 0.244389950
0.016378870 0.500000000 0.797727050
0.175724950 0.000000000 0.547928050
0.339921730 0.500000000 0.439143960
0.349356740 0.500000000 0.862715660
0.218940450 0.000000000 0.050050940
0.962274370 0.500000000 0.283017070
0.511347320 0.000000000 0.753347650
0.666387050 0.500000000 0.574247900
0.820927620 0.000000000 0.475110540
0.827375290 0.000000000 0.897891550
0.670053730 0.500000000 0.134327340
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 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040816038 0.000000000 0.010846475 0.500000000 0.000000000 0.000000000
0.000000000 0.064551538 0.000000000 0.000000000 0.200000000 0.000000000
0.001660837 0.000000000 0.057872811 0.000000000 0.000000000 0.333333333
Length of vectors
0.042232629 0.064551538 0.057896638
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 12 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 0.200000 0.000000 2.000000
0.500000 0.200000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.500000 0.400000 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.200000 0.333333 4.000000
0.500000 0.200000 0.333333 4.000000
0.000000 0.400000 0.333333 4.000000
0.500000 0.400000 0.333333 4.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040816 0.000000 0.010846 1.000000
0.000000 0.064552 0.000000 2.000000
0.040816 0.064552 0.010846 2.000000
0.000000 0.129103 0.000000 2.000000
0.040816 0.129103 0.010846 2.000000
0.001661 0.000000 0.057873 2.000000
0.042477 0.000000 0.068719 2.000000
0.001661 0.064552 0.057873 4.000000
0.042477 0.064552 0.068719 4.000000
0.001661 0.129103 0.057873 4.000000
0.042477 0.129103 0.068719 4.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 12 k-points in BZ NKDIM = 12 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 = 28800
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 11055
dimension x,y,z NGX = 60 NGY = 16 NGZ = 30
dimension x,y,z NGXF= 120 NGYF= 32 NGZF= 60
support grid NGXF= 120 NGYF= 32 NGZF= 60
ions per type = 1 7 12
NGX,Y,Z is equivalent to a cutoff of 8.08, 8.59, 8.30 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.15, 17.17, 16.61 a.u.
SYSTEM = unknown system
POSCAR = * SmGa7O12 (P1) ~ beta-Ga2O3.cif (VASP
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.14 5.05 9.79*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 1000 number of steps for IOM
NBLOCK = 1; KBLOCK = 1000 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 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= -0.349E-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 = 150.36 69.72 16.00
Ionic Valenz
ZVAL = 11.00 13.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.62 1.26 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 174.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.01 74.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.513308 2.859738 31.158732 2.290102
Thomas-Fermi vector in A = 2.623117
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = -1 -1 -1
U (eV) for each species LDAUU = 0.0 0.0 0.0
J (eV) for each species LDAUJ = 0.0 0.0 0.0
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 220.29
direct lattice vectors reciprocal lattice vectors
12.344226590 0.000000000 -0.354255360 0.081632076 0.000000000 0.021692951
0.000000000 3.098299540 0.000000000 0.000000000 0.322757689 0.000000000
-1.542363280 0.000000000 5.804019890 0.004982512 0.000000000 0.173618434
length of vectors
12.349308765 3.098299540 6.005458465 0.084465259 0.322757689 0.173689913
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.033
0.04081604 0.00000000 0.01084648 0.033
0.00000000 0.06455154 0.00000000 0.067
0.04081604 0.06455154 0.01084648 0.067
0.00000000 0.12910308 0.00000000 0.067
0.04081604 0.12910308 0.01084648 0.067
0.00166084 0.00000000 0.05787281 0.067
0.04247688 0.00000000 0.06871929 0.067
0.00166084 0.06455154 0.05787281 0.133
0.04247688 0.06455154 0.06871929 0.133
0.00166084 0.12910308 0.05787281 0.133
0.04247688 0.12910308 0.06871929 0.133
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.033
0.50000000 0.00000000 0.00000000 0.033
0.00000000 0.20000000 0.00000000 0.067
0.50000000 0.20000000 0.00000000 0.067
0.00000000 0.40000000 0.00000000 0.067
0.50000000 0.40000000 0.00000000 0.067
0.00000000 0.00000000 0.33333333 0.067
0.50000000 0.00000000 0.33333333 0.067
0.00000000 0.20000000 0.33333333 0.133
0.50000000 0.20000000 0.33333333 0.133
0.00000000 0.40000000 0.33333333 0.133
0.50000000 0.40000000 0.33333333 0.133
position of ions in fractional coordinates (direct lattice)
0.13957700 0.50000000 0.24770470
0.34382047 0.00000000 0.65586976
0.10297348 0.00000000 0.77108230
0.39792680 0.50000000 0.18529168
0.65024943 0.00000000 0.33855118
0.84175181 0.50000000 0.70677749
0.59649845 0.50000000 0.81624491
0.87964927 0.00000000 0.21858032
0.48886516 0.00000000 0.24438995
0.01637887 0.50000000 0.79772705
0.17572495 0.00000000 0.54792805
0.33992173 0.50000000 0.43914396
0.34935674 0.50000000 0.86271566
0.21894045 0.00000000 0.05005094
0.96227437 0.50000000 0.28301707
0.51134732 0.00000000 0.75334765
0.66638705 0.50000000 0.57424790
0.82092762 0.00000000 0.47511054
0.82737529 0.00000000 0.89789155
0.67005373 0.50000000 0.13432734
position of ions in cartesian coordinates (Angst):
1.34091948 1.54914977 1.38823711
3.23260835 0.00000000 3.68488089
0.08183894 0.00000000 4.43889810
4.62631150 1.54914977 0.93446889
7.50465740 0.00000000 1.73460344
9.30066743 1.54914977 3.80395552
6.10436585 1.54914977 4.52618892
10.52145965 0.00000000 0.95702406
5.65772422 0.00000000 1.24526103
-1.02820043 1.54914977 4.62422136
1.32408450 0.00000000 3.11793380
3.51875134 1.54914977 2.42838118
2.98191780 1.54914977 4.88345735
2.62545379 0.00000000 0.21293582
11.44201773 1.54914977 1.30174585
5.15025143 0.00000000 4.19129722
7.34033387 1.54914977 3.09687505
9.40092350 0.00000000 2.46673301
8.82843310 0.00000000 4.91827828
8.06411351 1.54914977 0.54226843
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3947
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 3946
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 4016
k-point 4 : 0.5000 0.2000 0.0000 plane waves: 4002
k-point 5 : 0.0000 0.4000 0.0000 plane waves: 4016
k-point 6 : 0.5000 0.4000 0.0000 plane waves: 4028
k-point 7 : 0.0000 0.0000 0.3333 plane waves: 3989
k-point 8 : 0.5000 0.0000 0.3333 plane waves: 3981
k-point 9 : 0.0000 0.2000 0.3333 plane waves: 4010
k-point 10 : 0.5000 0.2000 0.3333 plane waves: 3999
k-point 11 : 0.0000 0.4000 0.3333 plane waves: 4016
k-point 12 : 0.5000 0.4000 0.3333 plane waves: 4018
maximum and minimum number of plane-waves per node : 4028 3946
maximum number of plane-waves: 4028
maximum index in each direction:
IXMAX= 20 IYMAX= 5 IZMAX= 9
IXMIN= -20 IYMIN= -5 IZMIN= -10
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 24 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 59057. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 22192. kBytes
fftplans : 269. kBytes
grid : 2681. kBytes
one-center: 622. kBytes
wavefun : 3293. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 11 NGZ = 19
(NGX =120 NGY = 32 NGZ = 60)
gives a total of 8569 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 174.0000000 magnetization 0.8340000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 164 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.293
Maximum number of real-space cells 2x 5x 3
Maximum number of reciprocal cells 5x 2x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) : 0.1053703E+04 (-0.8070084E+04)
number of electron 174.0000000 magnetization 0.8340000
augmentation part 174.0000000 magnetization 0.8340000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5335.21028221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 671.04393512
PAW double counting = 16114.62120690 -18451.56629012
entropy T*S EENTRO = -0.00335145
eigenvalues EBANDS = 28.42375058
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.70257415 eV
energy without entropy = 1053.70592560 energy(sigma->0) = 1053.70424987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.1134678E+04 (-0.1110276E+04)
number of electron 174.0000000 magnetization 0.8340000
augmentation part 174.0000000 magnetization 0.8340000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5335.21028221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 671.04393512
PAW double counting = 16114.62120690 -18451.56629012
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1106.25762984
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.97545482 eV
energy without entropy = -80.97545482 energy(sigma->0) = -80.97545482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) :-0.6033668E+02 (-0.6024158E+02)
number of electron 174.0000000 magnetization 0.8340000
augmentation part 174.0000000 magnetization 0.8340000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5335.21028221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 671.04393512
PAW double counting = 16114.62120690 -18451.56629012
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1166.59430609
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.31213107 eV
energy without entropy = -141.31213107 energy(sigma->0) = -141.31213107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.7760807E+00 (-0.7760103E+00)
number of electron 174.0000000 magnetization 0.8340000
augmentation part 174.0000000 magnetization 0.8340000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5335.21028221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 671.04393512
PAW double counting = 16114.62120690 -18451.56629012
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1167.37038681
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.08821179 eV
energy without entropy = -142.08821179 energy(sigma->0) = -142.08821179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.1105506E-01 (-0.1105506E-01)
number of electron 173.9999800 magnetization 0.5407546
augmentation part 71.6075241 magnetization 0.5688171
Broyden mixing:
rms(total) = 0.26415E+01 rms(broyden)= 0.26398E+01
rms(prec ) = 0.32845E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5335.21028221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 671.04393512
PAW double counting = 16114.62120690 -18451.56629012
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1167.38144188
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09926685 eV
energy without entropy = -142.09926685 energy(sigma->0) = -142.09926685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.1860726E+02 (-0.7562417E+01)
number of electron 173.9999791 magnetization 0.3665582
augmentation part 69.7140184 magnetization 0.3476908
Broyden mixing:
rms(total) = 0.96136E+00 rms(broyden)= 0.95996E+00
rms(prec ) = 0.10377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5449.30733390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 682.15973423
PAW double counting = 17207.55252029 -19540.01921329
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1050.27131758
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.49200491 eV
energy without entropy = -123.49200491 energy(sigma->0) = -123.49200491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.2130170E+00 (-0.3417629E+00)
number of electron 173.9999791 magnetization 0.0806488
augmentation part 69.6800312 magnetization 0.0648526
Broyden mixing:
rms(total) = 0.58860E+00 rms(broyden)= 0.58853E+00
rms(prec ) = 0.64114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
0.9709 2.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5435.51391057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.45714060
PAW double counting = 17998.52491602 -20349.02609546
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1045.11464386
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.27898794 eV
energy without entropy = -123.27898794 energy(sigma->0) = -123.27898794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) : 0.1765419E+00 (-0.7770032E-01)
number of electron 173.9999792 magnetization 0.0331020
augmentation part 69.6468448 magnetization 0.0292864
Broyden mixing:
rms(total) = 0.98353E-01 rms(broyden)= 0.98271E-01
rms(prec ) = 0.12026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
2.4507 0.9296 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5419.52178830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.00920967
PAW double counting = 19258.38419166 -21629.37541517
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1039.99224921
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10244601 eV
energy without entropy = -123.10244601 energy(sigma->0) = -123.10244601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) : 0.2921131E-02 (-0.1272889E-01)
number of electron 173.9999792 magnetization 0.0216015
augmentation part 69.6240322 magnetization 0.0191971
Broyden mixing:
rms(total) = 0.39688E-01 rms(broyden)= 0.39659E-01
rms(prec ) = 0.46534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.4254 1.0346 1.0346 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5419.40991139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.11834155
PAW double counting = 19412.14594060 -21784.18492021
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1039.16258075
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.09952488 eV
energy without entropy = -123.09952488 energy(sigma->0) = -123.09952488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.1088578E-02 (-0.1951419E-02)
number of electron 173.9999792 magnetization 0.0092907
augmentation part 69.6136864 magnetization 0.0086289
Broyden mixing:
rms(total) = 0.22093E-01 rms(broyden)= 0.22082E-01
rms(prec ) = 0.25995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
2.4049 1.7604 0.8730 0.8730 0.7154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5420.59662068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.17887724
PAW double counting = 19400.44366866 -21771.78002008
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1038.74012393
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10061346 eV
energy without entropy = -123.10061346 energy(sigma->0) = -123.10061346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8832
total energy-change (2. order) :-0.6783356E-03 (-0.2378507E-03)
number of electron 173.9999792 magnetization 0.0015475
augmentation part 69.6180405 magnetization 0.0009918
Broyden mixing:
rms(total) = 0.96828E-02 rms(broyden)= 0.96813E-02
rms(prec ) = 0.11636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.6105 2.2059 1.0030 1.0030 0.8172 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5420.58504642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.15408746
PAW double counting = 19410.65184280 -21782.09739593
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1038.61838503
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10129179 eV
energy without entropy = -123.10129179 energy(sigma->0) = -123.10129179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.2597525E-03 (-0.6684444E-04)
number of electron 173.9999792 magnetization 0.0001652
augmentation part 69.6200842 magnetization 0.0000818
Broyden mixing:
rms(total) = 0.36036E-02 rms(broyden)= 0.36012E-02
rms(prec ) = 0.45573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.7182 2.3144 1.0968 0.9288 0.9288 0.8349 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5420.66610130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.14429889
PAW double counting = 19418.76395480 -21790.37314318
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1038.36416608
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10155155 eV
energy without entropy = -123.10155155 energy(sigma->0) = -123.10155155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.1704484E-04 (-0.1703148E-04)
number of electron 173.9999792 magnetization -0.0001202
augmentation part 69.6189221 magnetization -0.0001215
Broyden mixing:
rms(total) = 0.14675E-02 rms(broyden)= 0.14669E-02
rms(prec ) = 0.19083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
2.7966 2.4061 1.2411 1.0203 1.0203 0.8502 0.8502 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5420.90615879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.15547863
PAW double counting = 19417.28257681 -21788.87943177
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1038.14763880
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10156859 eV
energy without entropy = -123.10156859 energy(sigma->0) = -123.10156859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.4173577E-05 (-0.2962838E-05)
number of electron 173.9999792 magnetization -0.0001202
augmentation part 69.6189221 magnetization -0.0001215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 987.88633226
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5421.02769917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.16046494
PAW double counting = 19415.51821634 -21787.09712796
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1038.04903224
atomic energy EATOM = 21203.43776865
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.10157276 eV
energy without entropy = -123.10157276 energy(sigma->0) = -123.10157276
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.3397 1.0314 0.7215
(the norm of the test charge is 1.0000)
1 -32.1701 2 -63.9537 3 -65.6647 4 -63.9881 5 -64.3513
6 -65.1271 7 -64.0393 8 -65.1737 9 -69.4288 10 -71.5757
11 -70.9345 12 -69.9455 13 -68.8936 14 -70.0633 15 -70.8045
16 -69.2712 17 -70.0141 18 -70.8165 19 -70.5286 20 -69.7765
E-fermi : 4.7649 XC(G=0): -11.5203 alpha+bet :-12.5741
Fermi energy: 4.7649319721
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -35.5292 1.00000
2 -16.3732 1.00000
3 -16.1449 1.00000
4 -15.3403 1.00000
5 -14.9486 1.00000
6 -14.3984 1.00000
7 -14.3721 1.00000
8 -13.9515 1.00000
9 -13.7962 1.00000
10 -13.7396 1.00000
11 -13.4486 1.00000
12 -13.1057 1.00000
13 -13.0158 1.00000
14 -12.9017 1.00000
15 -12.3963 1.00000
16 -12.0905 1.00000
17 -10.1187 1.00000
18 -10.0358 1.00000
19 -9.9402 1.00000
20 -9.8408 1.00000
21 -9.7698 1.00000
22 -9.6447 1.00000
23 -9.5690 1.00000
24 -9.5512 1.00000
25 -9.5482 1.00000
26 -9.4339 1.00000
27 -9.3823 1.00000
28 -9.3279 1.00000
29 -9.3110 1.00000
30 -9.3049 1.00000
31 -8.9605 1.00000
32 -8.7459 1.00000
33 -8.7340 1.00000
34 -8.6421 1.00000
35 -8.5977 1.00000
36 -8.5904 1.00000
37 -8.5722 1.00000
38 -8.5060 1.00000
39 -8.4661 1.00000
40 -8.4402 1.00000
41 -8.3989 1.00000
42 -8.3004 1.00000
43 -8.2803 1.00000
44 -8.2286 1.00000
45 -8.2196 1.00000
46 -8.1582 1.00000
47 -8.1465 1.00000
48 -8.1394 1.00000
49 -8.1348 1.00000
50 -8.0073 1.00000
51 -7.5199 1.00000
52 -3.2042 1.00000
53 -2.8335 1.00000
54 -2.4887 1.00000
55 -1.9765 1.00000
56 -1.0980 1.00000
57 -0.5755 1.00000
58 -0.3475 1.00000
59 -0.0368 1.00000
60 0.1262 1.00000
61 0.3404 1.00000
62 0.5767 1.00000
63 0.5776 1.00000
64 0.9337 1.00000
65 1.0463 1.00000
66 1.1371 1.00000
67 1.2264 1.00000
68 1.4845 1.00000
69 1.6107 1.00000
70 1.6841 1.00000
71 1.7873 1.00000
72 1.9435 1.00000
73 2.0467 1.00000
74 2.2710 1.00000
75 2.3986 1.00000
76 2.4697 1.00000
77 2.6373 1.00000
78 2.6611 1.00000
79 2.7634 1.00000
80 2.9355 1.00000
81 3.1118 1.00000
82 3.1320 1.00000
83 3.2210 1.00000
84 3.4562 1.00000
85 3.7999 1.00000
86 4.0404 1.00000
87 4.4076 1.00000
88 5.5272 0.00000
89 6.4179 0.00000
90 7.7560 0.00000
91 8.2230 0.00000
92 9.0843 0.00000
93 9.0943 0.00000
94 10.0130 0.00000
95 10.4972 0.00000
96 10.6531 0.00000
97 10.9797 0.00000
98 11.0252 0.00000
99 11.1164 0.00000
100 11.2737 0.00000
101 11.5458 0.00000
102 11.8340 0.00000
103 12.4138 0.00000
104 12.5405 0.00000
105 12.9757 0.00000
106 13.1585 0.00000
107 13.5781 0.00000
108 14.3245 0.00000
109 14.8748 0.00000
110 15.6855 0.00000
111 15.8669 0.00000
112 16.0626 0.00000
113 16.0847 0.00000
114 16.2269 0.00000
115 16.3213 0.00000
116 16.5312 0.00000
117 16.9845 0.00000
118 17.1767 0.00000
119 17.5797 0.00000
120 17.9694 0.00000
121 18.1054 0.00000
122 18.2952 0.00000
123 18.6295 0.00000
124 18.6580 0.00000
125 18.7824 0.00000
126 19.0330 0.00000
127 19.4326 0.00000
128 19.5142 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -35.5292 1.00000
2 -16.3732 1.00000
3 -16.1466 1.00000
4 -15.3280 1.00000
5 -14.9518 1.00000
6 -14.4176 1.00000
7 -14.3984 1.00000
8 -13.9077 1.00000
9 -13.7861 1.00000
10 -13.7077 1.00000
11 -13.5030 1.00000
12 -13.1064 1.00000
13 -13.0008 1.00000
14 -12.9090 1.00000
15 -12.3960 1.00000
16 -12.0908 1.00000
17 -10.1187 1.00000
18 -10.0358 1.00000
19 -9.9402 1.00000
20 -9.8408 1.00000
21 -9.7698 1.00000
22 -9.6447 1.00000
23 -9.5690 1.00000
24 -9.5519 1.00000
25 -9.5467 1.00000
26 -9.4340 1.00000
27 -9.3830 1.00000
28 -9.3279 1.00000
29 -9.3110 1.00000
30 -9.3054 1.00000
31 -8.9652 1.00000
32 -8.7463 1.00000
33 -8.7340 1.00000
34 -8.6426 1.00000
35 -8.5981 1.00000
36 -8.5904 1.00000
37 -8.5722 1.00000
38 -8.5050 1.00000
39 -8.4661 1.00000
40 -8.4400 1.00000
41 -8.3989 1.00000
42 -8.3004 1.00000
43 -8.2802 1.00000
44 -8.2286 1.00000
45 -8.2193 1.00000
46 -8.1583 1.00000
47 -8.1465 1.00000
48 -8.1394 1.00000
49 -8.1242 1.00000
50 -8.0058 1.00000
51 -7.5265 1.00000
52 -3.1902 1.00000
53 -2.8177 1.00000
54 -2.5123 1.00000
55 -2.1042 1.00000
56 -0.8328 1.00000
57 -0.4864 1.00000
58 -0.2711 1.00000
59 -0.0064 1.00000
60 0.0154 1.00000
61 0.1291 1.00000
62 0.3963 1.00000
63 0.5663 1.00000
64 0.7198 1.00000
65 1.0902 1.00000
66 1.0995 1.00000
67 1.3269 1.00000
68 1.6056 1.00000
69 1.6063 1.00000
70 1.7395 1.00000
71 2.0485 1.00000
72 2.0610 1.00000
73 2.1696 1.00000
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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 987.88633 987.88633 987.88633
Ewald -5384.40995 -3984.58660 -4795.96800 0.00000 -0.00000 -132.79597
Hartree 1317.93335 2332.33008 1770.79528 0.00000 -0.00000 -100.01096
E(xc) -959.24489 -958.30130 -958.53684 -0.00000 0.00000 -0.22516
Local 1199.60782 -1185.95539 159.06643 0.00000 -0.00000 234.03388
n-local -284.92826 -274.57535 -275.22612 -0.01955 0.18440 -3.37641
augment 956.30951 953.43567 956.77383 -0.00000 0.00000 -0.05294
Kinetic 2167.13035 2134.57593 2155.89536 0.06922 -0.65062 0.53294
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.2842690 4.8093702 0.6862572 0.0000000 0.0000000 -1.8946158
in kB 2.0675145 34.9789956 4.9912120 0.0000000 0.0000000 -13.7797165
external PRESSURE = 14.0125740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 220.29
direct lattice vectors reciprocal lattice vectors
12.344226590 0.000000000 -0.354255360 0.081632076 0.000000000 0.021692951
0.000000000 3.098299540 0.000000000 0.000000000 0.322757689 0.000000000
-1.542363280 0.000000000 5.804019890 0.004982512 0.000000000 0.173618434
length of vectors
12.349308765 3.098299540 6.005458465 0.084465259 0.322757689 0.173689913
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.171E+03 0.131E-12 0.608E+02 -.166E+03 -.239E-14 -.587E+02 -.316E+01 0.000E+00 -.244E+01 -.282E-01 0.142E-14 -.452E-02
0.165E+03 0.148E-13 0.679E+02 -.160E+03 0.492E-13 -.589E+02 -.394E+01 0.000E+00 -.715E+01 -.140E-01 -.115E-13 -.707E-02
0.102E+03 -.234E-13 0.514E+02 -.945E+02 0.203E-13 -.475E+02 -.716E+01 0.000E+00 -.375E+01 -.317E-01 0.702E-13 -.198E-01
0.183E+03 -.118E-11 0.370E+02 -.176E+03 -.225E-13 -.398E+02 -.569E+01 0.000E+00 0.201E+01 -.467E-02 0.157E-13 0.225E-02
0.460E+02 0.227E-13 0.779E+02 -.511E+02 -.215E-14 -.804E+02 0.430E+01 0.000E+00 0.225E+01 0.282E-01 -.377E-13 0.872E-02
-.310E+03 0.240E-10 -.172E+03 0.302E+03 -.743E-13 0.172E+03 0.627E+01 0.000E+00 -.862E+00 0.249E-01 -.643E-14 0.706E-02
-.514E+02 0.704E-11 -.521E+02 0.444E+02 0.210E-13 0.507E+02 0.597E+01 0.000E+00 0.112E+01 0.268E-01 0.238E-13 0.626E-02
-.236E+03 -.502E-13 0.194E+02 0.237E+03 0.399E-13 -.200E+02 -.218E+01 0.000E+00 0.430E+00 0.140E-01 -.383E-13 0.306E-02
0.204E+02 0.286E-14 -.276E+01 -.173E+02 0.144E-13 0.384E+01 -.312E+01 0.000E+00 -.942E+00 0.354E-02 0.363E-13 0.186E-02
0.154E+02 0.144E-12 -.724E+02 -.257E+02 -.108E-13 0.752E+02 0.104E+02 0.000E+00 -.251E+01 -.731E-02 -.247E-13 -.577E-02
0.108E+03 0.505E-13 0.148E+03 -.102E+03 -.800E-14 -.154E+03 -.631E+01 0.000E+00 0.463E+01 -.166E-01 -.890E-14 0.325E-02
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0.492E+02 0.468E-12 -.362E+02 -.490E+02 0.451E-14 0.323E+02 0.463E+00 0.000E+00 0.390E+01 0.127E-01 0.879E-14 0.395E-02
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-.116E+03 -.223E-11 0.445E+02 0.124E+03 0.188E-13 -.394E+02 -.762E+01 0.000E+00 -.483E+01 0.122E-01 -.447E-13 0.246E-02
-----------------------------------------------------------------------------------------------
0.164E+02 0.246E-10 0.196E+02 0.398E-12 0.481E-13 0.185E-12 -.163E+02 0.000E+00 -.195E+02 0.229E-01 -.142E-14 -.485E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.34092 1.54915 1.38824 1.228847 0.000000 -0.306486
3.23261 0.00000 3.68488 1.645095 0.000000 1.851393
0.08184 0.00000 4.43890 0.426019 0.000000 0.145470
4.62631 1.54915 0.93447 1.020431 0.000000 -0.781955
7.50466 0.00000 1.73460 -0.772191 0.000000 -0.214710
9.30067 1.54915 3.80396 -0.943906 0.000000 -0.374269
6.10437 1.54915 4.52619 -0.986208 0.000000 -0.246713
10.52146 0.00000 0.95702 -1.317265 0.000000 -0.219388
5.65772 0.00000 1.24526 -0.004206 0.000000 0.142301
-1.02820 1.54915 4.62422 0.135765 0.000000 0.210526
1.32408 0.00000 3.11793 -0.735074 0.000000 -0.906651
3.51875 1.54915 2.42838 -0.972191 0.000000 -0.569237
2.98192 1.54915 4.88346 -0.365312 0.000000 -0.314427
2.62545 0.00000 0.21294 -2.110591 0.000000 0.857143
11.44202 1.54915 1.30175 0.884120 0.000000 0.066747
5.15025 0.00000 4.19130 0.510337 0.000000 0.017672
7.34033 1.54915 3.09688 0.695267 0.000000 -0.009663
9.40092 0.00000 2.46673 0.731367 0.000000 0.025533
8.82843 0.00000 4.91828 0.434137 0.000000 0.351383
8.06411 1.54915 0.54227 0.495559 0.000000 0.275332
-----------------------------------------------------------------------------------
total drift: 0.034265 0.000000 0.044426
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.1015727647 eV
energy without entropy= -123.1015727647 energy(sigma->0) = -123.10157276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.4934935E+00 (-0.2748399E+02)
number of electron 174.0000007 magnetization -0.0001041
augmentation part 69.8927468 magnetization -0.0000932
free energy = -0.123595062102E+03 energy without entropy= -0.123595062102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.6691007E-01 (-0.6144976E+00)
number of electron 174.0000006 magnetization -0.0000465
augmentation part 69.7257680 magnetization -0.0000423
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
1.4422
free energy = -0.123661972168E+03 energy without entropy= -0.123661972168E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.1923934E+00 (-0.5378537E-01)
number of electron 174.0000006 magnetization -0.0000200
augmentation part 69.6086390 magnetization -0.0000158
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
1.0560 1.8419
free energy = -0.123469578738E+03 energy without entropy= -0.123469578738E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) : 0.2788053E-01 (-0.1232761E-01)
number of electron 174.0000006 magnetization -0.0000064
augmentation part 69.6168708 magnetization -0.0000067
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
2.2716 1.2233 0.8630
free energy = -0.123441698212E+03 energy without entropy= -0.123441698212E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.5154965E-02 (-0.2788801E-02)
number of electron 174.0000006 magnetization -0.0000005
augmentation part 69.6215370 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.5426 1.5968 0.9541 0.9124
free energy = -0.123436543247E+03 energy without entropy= -0.123436543247E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.7317493E-03 (-0.7264668E-03)
number of electron 174.0000006 magnetization 0.0000006
augmentation part 69.6234059 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5894
2.8413 2.1746 1.0503 1.0503 0.8304
free energy = -0.123435811497E+03 energy without entropy= -0.123435811497E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.3304207E-04 (-0.1779035E-03)
number of electron 174.0000006 magnetization 0.0000003
augmentation part 69.6242055 magnetization 0.0000004
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5937
2.8759 2.4851 1.3737 1.1489 0.8393 0.8393
free energy = -0.123435844540E+03 energy without entropy= -0.123435844540E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8832
total energy-change (2. order) :-0.1525710E-04 (-0.2716356E-04)
number of electron 174.0000006 magnetization 0.0000002
augmentation part 69.6230643 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
3.1764 2.4975 1.6265 1.2190 0.9159 0.9159 0.8038
free energy = -0.123435859797E+03 energy without entropy= -0.123435859797E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.4373542E-06 (-0.1410946E-05)
number of electron 174.0000006 magnetization 0.0000002
augmentation part 69.6230643 magnetization 0.0000002
free energy = -0.123435860234E+03 energy without entropy= -0.123435860234E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.3397 1.0314 0.7215
(the norm of the test charge is 1.0000)
1 -31.3032 2 -64.6214 3 -65.0916 4 -64.8768 5 -65.0336
6 -65.0142 7 -65.0833 8 -64.7309 9 -70.6092 10 -70.7527
11 -70.2120 12 -70.0450 13 -70.0365 14 -69.9686 15 -69.7642
16 -70.7295 17 -70.6711 18 -70.7431 19 -70.3241 20 -70.3566
E-fermi : 3.7087 XC(G=0): -11.4357 alpha+bet :-12.4011
Fermi energy: 3.7087151344
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -15.4949 1.00000
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0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 974.29583 974.29583 974.29583
Ewald -5409.03933 -3951.91354 -4707.86748 -0.00000 -0.00000 -105.41336
Hartree 1296.98419 2352.08847 1826.24600 0.00000 -0.00000 -83.56220
E(xc) -958.86941 -957.89320 -958.07387 -0.00000 -0.00000 -0.17627
Local 1259.23411 -1225.99748 30.89004 -0.00000 0.00000 190.71152
n-local -286.36924 -276.57787 -276.18598 -0.02061 0.20214 -2.73795
augment 956.40194 954.03904 956.53533 0.00000 -0.00000 -0.38717
Kinetic 2166.15455 2131.63757 2153.51168 0.09533 -0.67721 1.99205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2073623 -0.3211798 -0.6484459 0.0000000 0.0000000 0.4266270
in kB -8.6604526 -2.3038343 -4.6513256 0.0000000 0.0000000 3.0602109
external PRESSURE = -5.2052042 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 223.36
direct lattice vectors reciprocal lattice vectors
12.354309928 0.000000000 -0.411255689 0.081676748 0.000000000 0.022029752
0.000000000 3.134242414 0.000000000 0.000000000 0.319056368 0.000000000
-1.569945617 0.000000000 5.820676236 0.005770812 0.000000000 0.173357840
length of vectors
12.361153062 3.134242414 6.028681538 0.084595515 0.319056368 0.173453864
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.205E+03 -.722E-13 0.391E+02 -.203E+03 -.185E-13 -.364E+02 -.267E+01 0.000E+00 -.241E+01 0.306E-02 0.221E-13 0.250E-02
0.226E+03 0.233E-13 0.122E+03 -.225E+03 0.157E-13 -.119E+03 -.173E+01 0.000E+00 -.400E+01 0.975E-02 0.390E-13 0.125E-02
0.107E+03 0.170E-13 0.862E+02 -.103E+03 -.132E-13 -.850E+02 -.518E+01 0.000E+00 -.215E+01 -.560E-03 0.691E-14 0.294E-03
0.231E+03 -.230E-11 -.211E+01 -.229E+03 -.422E-13 0.967E+00 -.236E+01 0.000E+00 0.173E+01 0.114E-01 0.116E-12 0.147E-02
0.123E+02 0.948E-15 0.576E+02 -.140E+02 -.256E-13 -.593E+02 0.261E+01 0.000E+00 0.190E+01 -.267E-02 -.568E-14 -.141E-04
-.343E+03 0.122E-10 -.191E+03 0.340E+03 -.129E-13 0.193E+03 0.427E+01 0.000E+00 -.147E+01 -.781E-02 -.308E-13 0.126E-02
-.889E+02 0.112E-10 -.418E+02 0.873E+02 0.186E-13 0.426E+02 0.249E+01 0.000E+00 -.618E+00 -.461E-02 -.812E-13 -.229E-02
-.271E+03 -.412E-13 0.936E+01 0.278E+03 0.331E-13 -.894E+01 -.575E+01 0.000E+00 -.627E-01 -.885E-02 0.390E-13 -.192E-02
0.504E+02 0.317E-13 -.157E+02 -.499E+02 0.723E-14 0.183E+02 -.755E+00 0.000E+00 -.265E+01 0.213E-02 -.342E-13 -.149E-02
0.256E+02 -.679E-14 -.635E+02 -.361E+02 0.652E-14 0.661E+02 0.107E+02 0.000E+00 -.255E+01 -.130E-02 -.553E-14 -.951E-04
0.872E+02 -.454E-14 0.140E+03 -.816E+02 0.246E-13 -.147E+03 -.534E+01 0.000E+00 0.752E+01 0.525E-02 -.439E-13 0.568E-03
0.109E+03 0.889E-12 0.729E+02 -.111E+03 -.180E-13 -.688E+02 0.327E+01 0.000E+00 -.431E+01 0.748E-02 0.317E-13 0.417E-02
0.170E+03 -.238E-11 0.142E+01 -.178E+03 0.127E-13 -.603E+01 0.818E+01 0.000E+00 0.481E+01 0.904E-02 -.483E-13 0.126E-02
0.253E+01 0.407E-13 -.799E+02 0.145E+02 0.277E-14 0.872E+02 -.171E+02 0.000E+00 -.715E+01 0.650E-02 -.140E-13 0.256E-02
-.234E+03 -.102E-11 -.595E+02 0.243E+03 -.190E-13 0.679E+02 -.102E+02 0.000E+00 -.879E+01 -.580E-02 -.684E-14 -.259E-02
0.200E+02 -.249E-13 0.380E+02 -.257E+02 -.121E-13 -.423E+02 0.600E+01 0.000E+00 0.430E+01 0.129E-02 0.504E-13 0.170E-02
0.568E+02 -.126E-11 -.460E+02 -.571E+02 0.307E-13 0.428E+02 -.371E+00 0.000E+00 0.326E+01 -.548E-02 -.180E-13 -.155E-02
-.173E+03 0.272E-13 -.336E+02 0.172E+03 0.221E-14 0.398E+02 0.307E+00 0.000E+00 -.582E+01 -.687E-02 0.153E-13 -.821E-03
-.462E+02 -.249E-16 -.632E+02 0.404E+02 -.129E-13 0.568E+02 0.565E+01 0.000E+00 0.581E+01 -.528E-02 -.605E-14 -.382E-02
-.129E+03 -.202E-11 0.475E+02 0.140E+03 0.376E-14 -.424E+02 -.106E+02 0.000E+00 -.552E+01 -.554E-02 0.277E-13 0.478E-05
-----------------------------------------------------------------------------------------------
0.186E+02 0.153E-10 0.182E+02 -.455E-12 -.168E-13 -.853E-13 -.186E+02 0.000E+00 -.182E+02 0.115E-02 0.538E-13 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.39489 1.56712 1.36933 -1.112291 0.000000 0.266502
3.29699 0.00000 3.76531 -0.768205 0.000000 -0.621234
0.08214 0.00000 4.45281 -0.525793 0.000000 -0.932710
4.67465 1.56712 0.87686 -0.619098 0.000000 0.579130
7.46465 0.00000 1.69297 0.877604 0.000000 0.196716
9.24418 1.56712 3.74987 0.506315 0.000000 0.307638
6.04031 1.56712 4.49408 0.905569 0.000000 0.222997
10.46076 0.00000 0.90021 1.125514 0.000000 0.357030
5.65568 0.00000 1.22834 -0.180244 0.000000 -0.072947
-1.04353 1.56712 4.64672 0.193135 0.000000 0.091127
1.27546 0.00000 3.07339 0.300451 0.000000 0.374027
3.46326 1.56712 2.38903 0.992539 0.000000 -0.185824
2.94408 1.56712 4.86280 0.085009 0.000000 0.203055
2.52420 0.00000 0.24317 0.001595 0.000000 0.161142
11.48658 1.56712 1.25464 -0.459240 0.000000 -0.378152
5.15926 0.00000 4.17544 0.260725 0.000000 -0.026911
7.36478 1.56712 3.06784 -0.653699 0.000000 0.131385
9.43140 0.00000 2.42893 -0.581146 0.000000 0.319591
8.83289 0.00000 4.90296 -0.077737 0.000000 -0.619534
8.09103 1.56712 0.51951 -0.271002 0.000000 -0.373028
-----------------------------------------------------------------------------------
total drift: 0.008821 0.000000 0.004492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.4358602340 eV
energy without entropy= -123.4358602340 energy(sigma->0) = -123.43586023
d Force = 0.3086704E+00[-0.585E+00, 0.120E+01] d Energy = 0.3342875E+00-0.256E-01
d Force =-0.3992398E+02[-0.529E+02,-0.269E+02] d Ewald =-0.9614522E+02 0.562E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.334287 1 .order -0.340897 -1.276599 0.594804
(g-gl).g = 0.128E+01 g.g = 0.128E+01 gl.gl = 0.000E+00
g(Force) = 0.120E+01 g(Stress)= 0.744E-01 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.67753 (harmonic = 0.68216) maximal distance =0.06051444
next E = -123.531985 (d E = -0.43041)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.1263566E+00 (-0.2721604E+01)
number of electron 173.9999820 magnetization 0.0000001
augmentation part 69.5523389 magnetization 0.0000004
free energy = -0.123562216400E+03 energy without entropy= -0.123562216400E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.7041872E-02 (-0.5275489E-01)
number of electron 173.9999820 magnetization 0.0000000
augmentation part 69.6004936 magnetization 0.0000000
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
1.3386
free energy = -0.123555174528E+03 energy without entropy= -0.123555174528E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.1898418E-01 (-0.5356593E-02)
number of electron 173.9999820 magnetization 0.0000000
augmentation part 69.6255028 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
1.0653 2.1006
free energy = -0.123536190346E+03 energy without entropy= -0.123536190346E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11648
total energy-change (2. order) : 0.3737062E-02 (-0.1875800E-02)
number of electron 173.9999820 magnetization 0.0000000
augmentation part 69.6296210 magnetization -0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
2.4155 0.9778 1.4829
free energy = -0.123532453283E+03 energy without entropy= -0.123532453283E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.1115385E-03 (-0.4566172E-03)
number of electron 173.9999820 magnetization -0.0000000
augmentation part 69.6261631 magnetization 0.0000003
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
2.6725 1.9021 0.9329 0.9862
free energy = -0.123532341745E+03 energy without entropy= -0.123532341745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.1483731E-04 (-0.7185519E-04)
number of electron 173.9999820 magnetization -0.0000000
augmentation part 69.6254298 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
2.8567 2.2386 1.3763 0.8795 1.0273
free energy = -0.123532356582E+03 energy without entropy= -0.123532356582E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.2484812E-05 (-0.8809746E-05)
number of electron 173.9999820 magnetization -0.0000000
augmentation part 69.6254298 magnetization -0.0000002
free energy = -0.123532354097E+03 energy without entropy= -0.123532354097E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.3397 1.0314 0.7215
(the norm of the test charge is 1.0000)
1 -31.5863 2 -64.3857 3 -65.2744 4 -64.5830 5 -64.8123
6 -65.0500 7 -64.7424 8 -64.8688 9 -70.2279 10 -71.0177
11 -70.4401 12 -70.0037 13 -69.6577 14 -69.9922 15 -70.0973
16 -70.2572 17 -70.4598 18 -70.7676 19 -70.3903 20 -70.1677
E-fermi : 4.0009 XC(G=0): -11.4623 alpha+bet :-12.4564
Fermi energy: 4.0008889624
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -34.9621 1.00000
2 -15.9937 1.00000
3 -15.6312 1.00000
4 -15.1905 1.00000
5 -14.5186 1.00000
6 -14.4874 1.00000
7 -14.0218 1.00000
8 -13.9778 1.00000
9 -13.9010 1.00000
10 -13.6816 1.00000
11 -13.6629 1.00000
12 -13.4720 1.00000
13 -13.3282 1.00000
14 -13.2318 1.00000
15 -12.4757 1.00000
16 -11.7847 1.00000
17 -9.7124 1.00000
18 -9.6533 1.00000
19 -9.5475 1.00000
20 -9.5210 1.00000
21 -9.4720 1.00000
22 -9.4448 1.00000
23 -9.3903 1.00000
24 -9.3482 1.00000
25 -9.3116 1.00000
26 -9.3071 1.00000
27 -9.2699 1.00000
28 -9.2648 1.00000
29 -9.2039 1.00000
30 -9.1845 1.00000
31 -9.1774 1.00000
32 -9.1641 1.00000
33 -9.1396 1.00000
34 -9.1382 1.00000
35 -9.1109 1.00000
36 -9.0431 1.00000
37 -9.0324 1.00000
38 -8.9802 1.00000
39 -8.9639 1.00000
40 -8.9290 1.00000
41 -8.9191 1.00000
42 -8.8667 1.00000
43 -8.8627 1.00000
44 -8.8254 1.00000
45 -8.7321 1.00000
46 -8.6983 1.00000
47 -8.6678 1.00000
48 -8.5734 1.00000
49 -8.5278 1.00000
50 -8.4701 1.00000
51 -8.0073 1.00000
52 -3.1986 1.00000
53 -2.9777 1.00000
54 -2.2064 1.00000
55 -2.0560 1.00000
56 -1.0185 1.00000
57 -0.7863 1.00000
58 -0.2751 1.00000
59 0.1209 1.00000
60 0.2892 1.00000
61 0.3588 1.00000
62 0.5026 1.00000
63 0.8186 1.00000
64 0.8814 1.00000
65 1.0301 1.00000
66 1.1330 1.00000
67 1.3362 1.00000
68 1.4252 1.00000
69 1.4968 1.00000
70 1.5444 1.00000
71 1.6131 1.00000
72 1.8843 1.00000
73 1.9475 1.00000
74 1.9493 1.00000
75 2.2631 1.00000
76 2.3729 1.00000
77 2.4773 1.00000
78 2.5816 1.00000
79 2.6340 1.00000
80 2.7132 1.00000
81 2.8010 1.00000
82 2.9175 1.00000
83 3.0868 1.00000
84 3.1322 1.00000
85 3.1399 1.00000
86 3.3683 1.00000
87 3.5859 1.00000
88 5.6135 0.00000
89 6.9387 0.00000
90 7.9485 0.00000
91 8.0631 0.00000
92 8.8391 0.00000
93 9.4324 0.00000
94 9.7383 0.00000
95 9.8964 0.00000
96 10.5226 0.00000
97 10.7260 0.00000
98 11.1600 0.00000
99 11.4172 0.00000
100 11.4548 0.00000
101 11.5843 0.00000
102 11.9369 0.00000
103 12.2425 0.00000
104 12.4745 0.00000
105 13.0298 0.00000
106 13.3532 0.00000
107 13.4423 0.00000
108 14.7036 0.00000
109 14.9211 0.00000
110 15.0251 0.00000
111 15.4643 0.00000
112 15.6372 0.00000
113 15.8519 0.00000
114 16.1962 0.00000
115 16.3473 0.00000
116 16.5385 0.00000
117 16.6675 0.00000
118 16.7041 0.00000
119 17.0748 0.00000
120 17.6595 0.00000
121 17.7866 0.00000
122 18.1245 0.00000
123 18.4851 0.00000
124 18.5627 0.00000
125 18.6493 0.00000
126 19.0401 0.00000
127 19.3044 0.00000
128 19.4438 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -34.9621 1.00000
2 -15.9937 1.00000
3 -15.6425 1.00000
4 -15.1363 1.00000
5 -14.6881 1.00000
6 -14.3766 1.00000
7 -14.0336 1.00000
8 -13.9010 1.00000
9 -13.8723 1.00000
10 -13.7691 1.00000
11 -13.6646 1.00000
12 -13.4707 1.00000
13 -13.3103 1.00000
14 -13.2385 1.00000
15 -12.4762 1.00000
16 -11.7850 1.00000
17 -9.7124 1.00000
18 -9.6531 1.00000
19 -9.5475 1.00000
20 -9.5207 1.00000
21 -9.4720 1.00000
22 -9.4422 1.00000
23 -9.3903 1.00000
24 -9.3485 1.00000
25 -9.3117 1.00000
26 -9.2934 1.00000
27 -9.2649 1.00000
28 -9.2623 1.00000
29 -9.2351 1.00000
30 -9.1867 1.00000
31 -9.1775 1.00000
32 -9.1733 1.00000
33 -9.1381 1.00000
34 -9.1379 1.00000
35 -9.1010 1.00000
36 -9.0462 1.00000
37 -9.0324 1.00000
38 -8.9802 1.00000
39 -8.9621 1.00000
40 -8.9260 1.00000
41 -8.9191 1.00000
42 -8.8667 1.00000
43 -8.8633 1.00000
44 -8.8259 1.00000
45 -8.7364 1.00000
46 -8.6983 1.00000
47 -8.6676 1.00000
48 -8.5734 1.00000
49 -8.5276 1.00000
50 -8.4531 1.00000
51 -8.0138 1.00000
52 -3.1558 1.00000
53 -3.0205 1.00000
54 -2.2218 1.00000
55 -2.1139 1.00000
56 -0.9557 1.00000
57 -0.5233 1.00000
58 -0.2572 1.00000
59 0.0166 1.00000
60 0.1445 1.00000
61 0.3698 1.00000
62 0.3941 1.00000
63 0.6582 1.00000
64 0.7440 1.00000
65 0.9705 1.00000
66 1.1476 1.00000
67 1.3840 1.00000
68 1.4483 1.00000
69 1.6355 1.00000
70 1.6622 1.00000
71 1.8456 1.00000
72 1.9571 1.00000
73 2.0765 1.00000
74 2.0854 1.00000
75 2.2222 1.00000
76 2.3717 1.00000
77 2.4030 1.00000
78 2.4470 1.00000
79 2.5747 1.00000
80 2.7246 1.00000
81 2.8030 1.00000
82 2.8641 1.00000
83 2.9112 1.00000
84 3.0656 1.00000
85 3.1412 1.00000
86 3.3407 1.00000
87 3.5956 1.00000
88 6.3086 0.00000
89 6.4291 0.00000
90 7.3808 0.00000
91 8.4882 0.00000
92 8.9536 0.00000
93 9.4162 0.00000
94 9.7464 0.00000
95 9.9399 0.00000
96 10.6061 0.00000
97 10.6970 0.00000
98 11.2503 0.00000
99 11.3353 0.00000
100 11.4549 0.00000
101 11.5269 0.00000
102 11.7349 0.00000
103 12.2701 0.00000
104 12.5804 0.00000
105 13.0306 0.00000
106 13.3525 0.00000
107 13.4030 0.00000
108 14.7098 0.00000
109 14.9335 0.00000
110 15.0826 0.00000
111 15.4614 0.00000
112 15.6416 0.00000
113 15.6853 0.00000
114 16.2871 0.00000
115 16.3531 0.00000
116 16.6385 0.00000
117 16.6974 0.00000
118 16.7575 0.00000
119 17.1864 0.00000
120 17.5962 0.00000
121 17.6437 0.00000
122 17.8935 0.00000
123 18.5012 0.00000
124 18.5193 0.00000
125 18.7838 0.00000
126 19.0771 0.00000
127 19.4434 0.00000
128 19.4439 0.00000
k-point 3 : 0.0000 0.2000 0.0000
band No. band energies occupation
1 -34.8923 1.00000
2 -15.7119 1.00000
3 -15.5952 1.00000
4 -15.1726 1.00000
5 -14.8963 1.00000
6 -14.3365 1.00000
7 -14.2545 1.00000
8 -13.9221 1.00000
9 -13.8620 1.00000
10 -13.6843 1.00000
11 -13.5646 1.00000
12 -13.3096 1.00000
13 -13.2060 1.00000
14 -12.9455 1.00000
15 -12.5371 1.00000
16 -11.9925 1.00000
17 -9.6664 1.00000
18 -9.6021 1.00000
19 -9.5739 1.00000
20 -9.4784 1.00000
21 -9.4318 1.00000
22 -9.4046 1.00000
23 -9.3450 1.00000
24 -9.3270 1.00000
25 -9.3135 1.00000
26 -9.2813 1.00000
27 -9.2746 1.00000
28 -9.2405 1.00000
29 -9.1897 1.00000
30 -9.1712 1.00000
31 -9.1370 1.00000
32 -9.1250 1.00000
33 -9.1108 1.00000
34 -9.0923 1.00000
35 -9.0712 1.00000
36 -9.0657 1.00000
37 -9.0027 1.00000
38 -8.9875 1.00000
39 -8.9363 1.00000
40 -8.9087 1.00000
41 -8.9000 1.00000
42 -8.8189 1.00000
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-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 978.63880 978.63880 978.63880
Ewald -5402.36877 -3965.31849 -4734.87827 -0.00000 -0.00000 -112.89112
Hartree 1303.36489 2343.72863 1808.80977 0.00000 -0.00000 -87.92435
E(xc) -958.98620 -958.01710 -958.21211 -0.00000 -0.00000 -0.19163
Local 1241.41536 -1208.05896 70.50927 -0.00000 0.00000 202.39527
n-local -286.29770 -276.16783 -276.07062 -0.02055 0.19694 -2.94978
augment 956.51390 953.90670 956.66552 0.00000 0.00000 -0.28722
Kinetic 2166.68507 2132.21952 2154.03913 0.08608 -0.66820 1.55830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0346374 0.9312694 -0.4985148 0.0000000 0.0000000 -0.2905321
in kB -7.4545728 6.7098051 -3.5918039 0.0000000 0.0000000 -2.0932866
external PRESSURE = -1.4455239 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 222.37
direct lattice vectors reciprocal lattice vectors
12.351058365 0.000000000 -0.392874858 0.081662014 0.000000000 0.021921220
0.000000000 3.122651957 0.000000000 0.000000000 0.320240620 0.000000000
-1.561051173 0.000000000 5.815305083 0.005516985 0.000000000 0.173440994
length of vectors
12.357305264 3.122651957 6.021183768 0.084553086 0.320240620 0.173528717
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.194E+03 0.211E-12 0.460E+02 -.192E+03 0.713E-14 -.435E+02 -.285E+01 0.000E+00 -.243E+01 -.107E-01 -.346E-14 -.512E-02
0.206E+03 0.537E-13 0.105E+03 -.204E+03 0.114E-14 -.996E+02 -.245E+01 0.000E+00 -.505E+01 -.254E-01 0.651E-13 -.103E-02
0.107E+03 0.215E-13 0.752E+02 -.101E+03 -.234E-13 -.731E+02 -.587E+01 0.000E+00 -.268E+01 -.137E-01 -.900E-13 0.636E-02
0.216E+03 -.431E-11 0.103E+02 -.212E+03 -.175E-13 -.120E+02 -.344E+01 0.000E+00 0.184E+01 -.171E-01 0.115E-13 -.973E-02
0.232E+02 -.112E-12 0.642E+02 -.260E+02 0.293E-13 -.662E+02 0.318E+01 0.000E+00 0.202E+01 0.128E-01 0.868E-14 0.470E-02
-.332E+03 -.224E-10 -.185E+03 0.327E+03 0.468E-13 0.186E+03 0.490E+01 0.000E+00 -.127E+01 0.141E-01 0.131E-12 0.714E-02
-.769E+02 -.312E-11 -.453E+02 0.736E+02 -.876E-13 0.455E+02 0.364E+01 0.000E+00 -.505E-01 0.105E-01 -.460E-13 0.260E-02
-.260E+03 0.384E-14 0.123E+02 0.265E+03 -.403E-13 -.122E+02 -.462E+01 0.000E+00 0.934E-01 0.128E-01 0.956E-13 -.850E-03
0.405E+02 0.364E-13 -.114E+02 -.391E+02 -.139E-13 0.135E+02 -.153E+01 0.000E+00 -.209E+01 -.324E-03 0.600E-14 0.270E-03
0.224E+02 -.227E-14 -.664E+02 -.328E+02 -.153E-13 0.690E+02 0.106E+02 0.000E+00 -.253E+01 -.596E-03 0.466E-13 0.390E-02
0.930E+02 -.136E-13 0.143E+03 -.873E+02 -.848E-14 -.149E+03 -.572E+01 0.000E+00 0.659E+01 -.706E-02 0.526E-14 -.107E-01
0.108E+03 0.300E-12 0.728E+02 -.109E+03 -.958E-14 -.685E+02 0.198E+01 0.000E+00 -.473E+01 -.179E-01 -.170E-13 -.781E-02
0.156E+03 -.300E-12 -.413E+01 -.162E+03 -.223E-14 0.288E-01 0.645E+01 0.000E+00 0.415E+01 -.110E-01 -.935E-15 -.235E-02
0.868E+01 -.159E-13 -.790E+02 0.892E+01 0.605E-14 0.859E+02 -.183E+02 0.000E+00 -.643E+01 -.191E-01 -.204E-13 0.554E-02
-.238E+03 0.164E-11 -.616E+02 0.247E+03 0.698E-14 0.702E+02 -.979E+01 0.000E+00 -.887E+01 0.133E-01 -.373E-13 0.107E-02
0.284E+02 0.347E-13 0.340E+02 -.353E+02 0.351E-13 -.382E+02 0.721E+01 0.000E+00 0.409E+01 0.170E-02 0.449E-14 0.818E-03
0.539E+02 -.820E-13 -.432E+02 -.540E+02 0.171E-14 0.399E+02 -.140E+00 0.000E+00 0.345E+01 0.975E-02 -.162E-14 0.340E-02
-.170E+03 -.911E-14 -.273E+02 0.169E+03 -.259E-13 0.328E+02 0.117E+01 0.000E+00 -.531E+01 0.929E-02 0.329E-13 0.159E-02
-.368E+02 -.365E-13 -.676E+02 0.297E+02 -.294E-13 0.614E+02 0.718E+01 0.000E+00 0.588E+01 0.899E-02 -.249E-13 0.530E-02
-.125E+03 -.223E-11 0.466E+02 0.135E+03 0.678E-14 -.415E+02 -.966E+01 0.000E+00 -.530E+01 0.851E-02 -.155E-13 0.345E-03
-----------------------------------------------------------------------------------------------
0.180E+02 -.304E-10 0.186E+02 0.284E-12 -.133E-12 0.284E-13 -.180E+02 0.000E+00 -.186E+02 -.212E-01 0.149E-12 0.541E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.37749 1.56133 1.37539 -0.297598 0.000000 0.077946
3.27620 0.00000 3.73935 -0.030728 0.000000 0.138611
0.08204 0.00000 4.44831 -0.222441 0.000000 -0.578616
4.65908 1.56133 0.89541 -0.123422 0.000000 0.163228
7.47755 0.00000 1.70641 0.342169 0.000000 0.063558
9.26240 1.56133 3.76733 0.017706 0.000000 0.080611
6.06097 1.56133 4.50445 0.300049 0.000000 0.065965
10.48033 0.00000 0.91856 0.365612 0.000000 0.190724
5.65633 0.00000 1.23380 -0.102423 0.000000 0.002727
-1.03859 1.56133 4.63946 0.171044 0.000000 0.131066
1.29116 0.00000 3.08777 0.031389 0.000000 -0.028402
3.48116 1.56133 2.40174 0.330930 0.000000 -0.350222
2.95629 1.56133 4.86947 -0.056715 0.000000 0.045328
2.55683 0.00000 0.23348 -0.687159 0.000000 0.414162
11.47221 1.56133 1.26981 -0.044070 0.000000 -0.248926
5.15636 0.00000 4.18054 0.307347 0.000000 -0.017343
7.35690 1.56133 3.07718 -0.199032 0.000000 0.113937
9.42157 0.00000 2.44110 -0.169641 0.000000 0.212259
8.83145 0.00000 4.90789 0.083934 0.000000 -0.305452
8.08234 1.56133 0.52684 -0.016952 0.000000 -0.171161
-----------------------------------------------------------------------------------
total drift: -0.001450 -0.000000 0.003030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.5323540971 eV
energy without entropy= -123.5323540971 energy(sigma->0) = -123.53235410
d Force = 0.9687997E-01[ 0.496E-02, 0.189E+00] d Energy = 0.9649386E-01 0.386E-03
d Force = 0.1574714E+02[ 0.144E+02, 0.171E+02] d Ewald = 0.3374548E+02-0.180E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.5026140E-01 (-0.2523170E+01)
number of electron 173.9999863 magnetization -0.0000000
augmentation part 69.6297526 magnetization -0.0000001
free energy = -0.123582617978E+03 energy without entropy= -0.123582617978E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.2162709E-01 (-0.4327147E-01)
number of electron 173.9999863 magnetization -0.0000000
augmentation part 69.6354441 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.2804
free energy = -0.123604245067E+03 energy without entropy= -0.123604245067E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8320
total energy-change (2. order) : 0.6481222E-02 (-0.1929098E-02)
number of electron 173.9999864 magnetization -0.0000000
augmentation part 69.6309582 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
0.9688 2.2851
free energy = -0.123597763846E+03 energy without entropy= -0.123597763846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.1276784E-02 (-0.4207793E-03)
number of electron 173.9999864 magnetization -0.0000000
augmentation part 69.6306328 magnetization 0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
2.3617 1.0445 1.0445
free energy = -0.123596487062E+03 energy without entropy= -0.123596487062E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.1378990E-04 (-0.6859213E-04)
number of electron 173.9999864 magnetization -0.0000000
augmentation part 69.6307667 magnetization -0.0000002
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
2.4008 1.3006 1.2507 0.8219
free energy = -0.123596500852E+03 energy without entropy= -0.123596500852E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------