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 13:54:15
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 = * NdGa7O12 (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 = 1.64 1.26 0.73
NPAR = 64
POTCAR: PAW_PBE Nd_3 06Sep2000
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 Nd_3 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
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 Nd_3 06Sep2000 :
energy of atom 1 EATOM= -934.1494
kinetic energy error for atom= 0.0015 (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: * NdGa7O12 (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= 10613
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 = * NdGa7O12 (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 = 144.24 69.72 16.00
Ionic Valenz
ZVAL = 11.00 13.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.64 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 : 6208
total energy-change (2. order) : 0.1042566E+04 (-0.8068819E+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 = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5337.35685459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 674.16714022
PAW double counting = 16101.01865261 -18425.20229382
entropy T*S EENTRO = -0.00499239
eigenvalues EBANDS = 45.93366867
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.56648790 eV
energy without entropy = 1042.57148029 energy(sigma->0) = 1042.56898410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) :-0.1122932E+04 (-0.1098386E+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 = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5337.35685459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 674.16714022
PAW double counting = 16101.01865261 -18425.20229382
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1077.00356845
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.36575682 eV
energy without entropy = -80.36575682 energy(sigma->0) = -80.36575682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.6067468E+02 (-0.6057381E+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 = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5337.35685459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 674.16714022
PAW double counting = 16101.01865261 -18425.20229382
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1137.67824469
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.04043306 eV
energy without entropy = -141.04043306 energy(sigma->0) = -141.04043306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.9483044E+00 (-0.9474954E+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 = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5337.35685459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 674.16714022
PAW double counting = 16101.01865261 -18425.20229382
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1138.62654904
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.98873741 eV
energy without entropy = -141.98873741 energy(sigma->0) = -141.98873741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.5269181E-02 (-0.5269176E-02)
number of electron 173.9999804 magnetization 0.5407546
augmentation part 70.4011740 magnetization 0.5705891
Broyden mixing:
rms(total) = 0.26572E+01 rms(broyden)= 0.26555E+01
rms(prec ) = 0.33058E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5337.35685459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 674.16714022
PAW double counting = 16101.01865261 -18425.20229382
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1138.63181822
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.99400659 eV
energy without entropy = -141.99400659 energy(sigma->0) = -141.99400659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.1878885E+02 (-0.7548416E+01)
number of electron 173.9999794 magnetization 0.3657784
augmentation part 68.3193814 magnetization 0.3481282
Broyden mixing:
rms(total) = 0.95227E+00 rms(broyden)= 0.95085E+00
rms(prec ) = 0.10308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5448.10019870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 685.11917031
PAW double counting = 17188.87680103 -19512.66592803
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1020.44617146
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.20515964 eV
energy without entropy = -123.20515964 energy(sigma->0) = -123.20515964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8320
total energy-change (2. order) : 0.2538232E+00 (-0.3405166E+00)
number of electron 173.9999795 magnetization 0.0812040
augmentation part 68.2866448 magnetization 0.0657214
Broyden mixing:
rms(total) = 0.57965E+00 rms(broyden)= 0.57958E+00
rms(prec ) = 0.63395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
0.9740 2.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5433.09042931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 684.37448414
PAW double counting = 17981.81957982 -20325.13619494
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1014.92994334
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.95133640 eV
energy without entropy = -122.95133640 energy(sigma->0) = -122.95133640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.1946934E+00 (-0.7925143E-01)
number of electron 173.9999795 magnetization 0.0345483
augmentation part 68.2383549 magnetization 0.0302901
Broyden mixing:
rms(total) = 0.95945E-01 rms(broyden)= 0.95862E-01
rms(prec ) = 0.11735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.4318 0.9314 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5415.25665205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.84385951
PAW double counting = 19236.13013805 -21602.05647700
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1009.42867876
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75664304 eV
energy without entropy = -122.75664304 energy(sigma->0) = -122.75664304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7232
total energy-change (2. order) : 0.1775337E-02 (-0.1222323E-01)
number of electron 173.9999795 magnetization 0.0217704
augmentation part 68.2137763 magnetization 0.0194385
Broyden mixing:
rms(total) = 0.39892E-01 rms(broyden)= 0.39867E-01
rms(prec ) = 0.46890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.4246 1.0162 1.0162 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5415.15796420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.95252375
PAW double counting = 19386.54074082 -21753.65920099
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1008.44213429
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75486770 eV
energy without entropy = -122.75486770 energy(sigma->0) = -122.75486770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.1204749E-02 (-0.1920658E-02)
number of electron 173.9999795 magnetization 0.0095396
augmentation part 68.2022474 magnetization 0.0088632
Broyden mixing:
rms(total) = 0.22947E-01 rms(broyden)= 0.22937E-01
rms(prec ) = 0.26717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.4143 1.7273 0.8939 0.8939 0.7041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5416.27175102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 684.00725656
PAW double counting = 19383.11523846 -21749.60475499
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1008.01322868
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75607245 eV
energy without entropy = -122.75607245 energy(sigma->0) = -122.75607245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.7189897E-03 (-0.2414653E-03)
number of electron 173.9999795 magnetization 0.0017471
augmentation part 68.2065253 magnetization 0.0011847
Broyden mixing:
rms(total) = 0.10186E-01 rms(broyden)= 0.10184E-01
rms(prec ) = 0.12081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.6045 2.2021 1.0107 1.0107 0.8279 0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5416.28820917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.98341393
PAW double counting = 19394.45138708 -21761.01342166
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1007.90112883
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75679144 eV
energy without entropy = -122.75679144 energy(sigma->0) = -122.75679144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.2793079E-03 (-0.6800078E-04)
number of electron 173.9999795 magnetization 0.0002963
augmentation part 68.2090719 magnetization 0.0002099
Broyden mixing:
rms(total) = 0.37186E-02 rms(broyden)= 0.37162E-02
rms(prec ) = 0.46699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
2.7054 2.3002 1.1063 0.9329 0.9329 0.8427 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5416.36112029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.97302939
PAW double counting = 19403.18776818 -21769.88972200
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1007.67819324
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75707074 eV
energy without entropy = -122.75707074 energy(sigma->0) = -122.75707074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9472
total energy-change (2. order) :-0.1806501E-04 (-0.1744257E-04)
number of electron 173.9999795 magnetization -0.0000413
augmentation part 68.2079239 magnetization -0.0000460
Broyden mixing:
rms(total) = 0.15226E-02 rms(broyden)= 0.15220E-02
rms(prec ) = 0.19660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.7669 2.3873 1.2470 1.0292 1.0292 0.8498 0.8498 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5416.60210150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.98468794
PAW double counting = 19401.86854550 -21768.54665019
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1007.47273778
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75708881 eV
energy without entropy = -122.75708881 energy(sigma->0) = -122.75708881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.4375914E-05 (-0.3024938E-05)
number of electron 173.9999795 magnetization -0.0000413
augmentation part 68.2079239 magnetization -0.0000460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 985.89802994
Ewald energy TEWEN = -14164.93049559
-Hartree energ DENC = -5416.72404295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.98985287
PAW double counting = 19400.04620359 -21766.70250288
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1007.37777103
atomic energy EATOM = 21163.04363286
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75709319 eV
energy without entropy = -122.75709319 energy(sigma->0) = -122.75709319
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.3212 1.0314 0.7215
(the norm of the test charge is 1.0000)
1 -33.9332 2 -63.8798 3 -65.5974 4 -63.9084 5 -64.2647
6 -65.0424 7 -63.9525 8 -65.0897 9 -69.3450 10 -71.4889
11 -70.8365 12 -69.8669 13 -68.8017 14 -69.9375 15 -70.7067
16 -69.1846 17 -69.9275 18 -70.7264 19 -70.4475 20 -69.6893
E-fermi : 4.8135 XC(G=0): -11.5290 alpha+bet :-12.7055
Fermi energy: 4.8135081179
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.2153 1.00000
2 -15.7077 1.00000
3 -15.5870 1.00000
4 -15.1718 1.00000
5 -14.8439 1.00000
6 -14.2185 1.00000
7 -13.8369 1.00000
8 -13.6962 1.00000
9 -13.5415 1.00000
10 -13.1076 1.00000
11 -12.9946 1.00000
12 -12.8895 1.00000
13 -12.5932 1.00000
14 -12.5211 1.00000
15 -12.0117 1.00000
16 -11.3977 1.00000
17 -10.0508 1.00000
18 -9.9650 1.00000
19 -9.8742 1.00000
20 -9.7496 1.00000
21 -9.6861 1.00000
22 -9.5566 1.00000
23 -9.4843 1.00000
24 -9.4627 1.00000
25 -9.3846 1.00000
26 -9.3483 1.00000
27 -9.2906 1.00000
28 -9.2433 1.00000
29 -9.2266 1.00000
30 -9.2215 1.00000
31 -8.8589 1.00000
32 -8.6588 1.00000
33 -8.6474 1.00000
34 -8.5571 1.00000
35 -8.5110 1.00000
36 -8.5055 1.00000
37 -8.4859 1.00000
38 -8.4209 1.00000
39 -8.3843 1.00000
40 -8.3609 1.00000
41 -8.3243 1.00000
42 -8.2189 1.00000
43 -8.2005 1.00000
44 -8.1418 1.00000
45 -8.1386 1.00000
46 -8.0766 1.00000
47 -8.0710 1.00000
48 -8.0617 1.00000
49 -8.0489 1.00000
50 -7.9246 1.00000
51 -7.4387 1.00000
52 -3.1101 1.00000
53 -2.7577 1.00000
54 -2.3914 1.00000
55 -1.8955 1.00000
56 -0.9983 1.00000
57 -0.4750 1.00000
58 -0.2377 1.00000
59 0.0588 1.00000
60 0.2103 1.00000
61 0.4291 1.00000
62 0.6526 1.00000
63 0.6877 1.00000
64 1.0134 1.00000
65 1.1372 1.00000
66 1.2150 1.00000
67 1.2972 1.00000
68 1.5696 1.00000
69 1.6970 1.00000
70 1.7424 1.00000
71 1.9040 1.00000
72 2.0352 1.00000
73 2.1268 1.00000
74 2.3577 1.00000
75 2.4851 1.00000
76 2.5914 1.00000
77 2.7208 1.00000
78 2.7558 1.00000
79 2.8601 1.00000
80 3.0338 1.00000
81 3.1902 1.00000
82 3.2191 1.00000
83 3.3077 1.00000
84 3.5530 1.00000
85 3.8868 1.00000
86 4.1305 1.00000
87 4.4944 1.00000
88 5.6452 0.00000
89 6.4878 0.00000
90 7.8351 0.00000
91 8.3129 0.00000
92 9.1604 0.00000
93 9.1963 0.00000
94 10.1457 0.00000
95 10.5903 0.00000
96 10.7593 0.00000
97 11.1064 0.00000
98 11.2181 0.00000
99 11.2952 0.00000
100 11.4141 0.00000
101 11.6614 0.00000
102 11.9609 0.00000
103 12.4994 0.00000
104 12.8806 0.00000
105 13.0669 0.00000
106 13.2722 0.00000
107 13.6716 0.00000
108 14.5578 0.00000
109 14.9584 0.00000
110 15.7791 0.00000
111 15.9523 0.00000
112 16.1444 0.00000
113 16.2689 0.00000
114 16.3103 0.00000
115 16.4182 0.00000
116 16.6439 0.00000
117 17.0869 0.00000
118 17.2551 0.00000
119 17.6567 0.00000
120 18.1063 0.00000
121 18.1804 0.00000
122 18.3816 0.00000
123 18.7404 0.00000
124 18.7593 0.00000
125 18.8596 0.00000
126 19.1084 0.00000
127 19.5524 0.00000
128 19.7448 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.2153 1.00000
2 -15.7075 1.00000
3 -15.5933 1.00000
4 -15.1568 1.00000
5 -14.8375 1.00000
6 -14.2717 1.00000
7 -13.8035 1.00000
8 -13.6797 1.00000
9 -13.5403 1.00000
10 -13.1230 1.00000
11 -12.9978 1.00000
12 -12.8801 1.00000
13 -12.5932 1.00000
14 -12.5249 1.00000
15 -12.0112 1.00000
16 -11.3980 1.00000
17 -10.0508 1.00000
18 -9.9650 1.00000
19 -9.8742 1.00000
20 -9.7496 1.00000
21 -9.6861 1.00000
22 -9.5565 1.00000
23 -9.4842 1.00000
24 -9.4633 1.00000
25 -9.3818 1.00000
26 -9.3486 1.00000
27 -9.2919 1.00000
28 -9.2433 1.00000
29 -9.2266 1.00000
30 -9.2219 1.00000
31 -8.8657 1.00000
32 -8.6589 1.00000
33 -8.6474 1.00000
34 -8.5565 1.00000
35 -8.5097 1.00000
36 -8.5056 1.00000
37 -8.4858 1.00000
38 -8.4203 1.00000
39 -8.3843 1.00000
40 -8.3605 1.00000
41 -8.3243 1.00000
42 -8.2192 1.00000
43 -8.2008 1.00000
44 -8.1418 1.00000
45 -8.1377 1.00000
46 -8.0772 1.00000
47 -8.0710 1.00000
48 -8.0617 1.00000
49 -8.0416 1.00000
50 -7.9237 1.00000
51 -7.4425 1.00000
52 -3.0960 1.00000
53 -2.7415 1.00000
54 -2.4196 1.00000
55 -2.0199 1.00000
56 -0.6983 1.00000
57 -0.4006 1.00000
58 -0.1721 1.00000
59 0.0626 1.00000
60 0.1069 1.00000
61 0.2126 1.00000
62 0.5032 1.00000
63 0.6429 1.00000
64 0.8114 1.00000
65 1.1811 1.00000
66 1.1920 1.00000
67 1.3933 1.00000
68 1.6646 1.00000
69 1.6923 1.00000
70 1.8246 1.00000
71 2.1429 1.00000
72 2.1438 1.00000
73 2.2585 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 985.89803 985.89803 985.89803
Ewald -5384.40995 -3984.58660 -4795.96800 0.00000 -0.00000 -132.79597
Hartree 1315.49646 2332.48017 1768.77603 0.00000 -0.00000 -100.23104
E(xc) -958.07763 -957.13737 -957.38237 -0.00000 0.00000 -0.23709
Local 1192.55409 -1195.02984 151.82489 0.00000 0.00000 234.21675
n-local -291.70196 -281.64799 -280.53240 0.04093 0.15195 -2.11966
augment 948.23440 945.91617 948.62693 0.00000 -0.00000 -0.11845
Kinetic 2194.69755 2160.80070 2181.57546 0.01006 -0.61930 -0.85328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.6909958 6.6932823 2.8185745 0.0000000 0.0000000 -2.1387331
in kB 19.5718623 48.6808633 20.4997542 0.0000000 0.0000000 -15.5552042
external PRESSURE = 29.5841599 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
-----------------------------------------------------------------------------------------------
0.170E+03 0.101E-12 0.604E+02 -.166E+03 -.239E-14 -.587E+02 -.300E+01 0.000E+00 -.238E+01 -.271E-01 -.220E-13 -.517E-02
0.165E+03 -.888E-14 0.682E+02 -.160E+03 0.492E-13 -.589E+02 -.400E+01 0.000E+00 -.734E+01 -.113E-01 -.325E-13 -.673E-02
0.102E+03 -.241E-13 0.514E+02 -.945E+02 0.203E-13 -.475E+02 -.718E+01 0.000E+00 -.374E+01 -.339E-01 -.464E-14 -.176E-01
0.183E+03 -.119E-11 0.369E+02 -.176E+03 -.225E-13 -.398E+02 -.575E+01 0.000E+00 0.208E+01 -.256E-02 -.811E-13 0.226E-02
0.460E+02 0.449E-13 0.779E+02 -.511E+02 -.215E-14 -.804E+02 0.429E+01 0.000E+00 0.224E+01 0.284E-01 -.487E-13 0.861E-02
-.310E+03 0.241E-10 -.172E+03 0.302E+03 -.743E-13 0.172E+03 0.628E+01 0.000E+00 -.812E+00 0.217E-01 0.635E-13 0.737E-02
-.514E+02 0.696E-11 -.521E+02 0.444E+02 0.210E-13 0.507E+02 0.598E+01 0.000E+00 0.112E+01 0.271E-01 -.153E-13 0.692E-02
-.236E+03 0.596E-13 0.195E+02 0.237E+03 0.399E-13 -.200E+02 -.209E+01 0.000E+00 0.379E+00 0.123E-01 -.273E-13 0.128E-02
0.204E+02 -.178E-13 -.277E+01 -.173E+02 0.144E-13 0.384E+01 -.314E+01 0.000E+00 -.930E+00 0.473E-02 0.127E-14 0.192E-02
0.153E+02 0.803E-13 -.724E+02 -.257E+02 -.108E-13 0.752E+02 0.105E+02 0.000E+00 -.267E+01 -.924E-02 0.175E-13 -.529E-02
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-----------------------------------------------------------------------------------------------
0.159E+02 0.245E-10 0.192E+02 0.398E-12 0.481E-13 0.185E-12 -.159E+02 0.000E+00 -.191E+02 0.232E-01 -.199E-12 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.34092 1.54915 1.38824 0.974245 0.000000 -0.642917
3.23261 0.00000 3.68488 1.677043 0.000000 1.922349
0.08184 0.00000 4.43890 0.451932 0.000000 0.118536
4.62631 1.54915 0.93447 1.052055 0.000000 -0.802150
7.50466 0.00000 1.73460 -0.767879 0.000000 -0.213543
9.30067 1.54915 3.80396 -0.947065 0.000000 -0.390460
6.10437 1.54915 4.52619 -0.988518 0.000000 -0.247047
10.52146 0.00000 0.95702 -1.357213 0.000000 -0.206709
5.65772 0.00000 1.24526 -0.010042 0.000000 0.143727
-1.02820 1.54915 4.62422 0.116006 0.000000 0.100034
1.32408 0.00000 3.11793 -0.702865 0.000000 -0.334939
3.51875 1.54915 2.42838 -0.746517 0.000000 -0.460470
2.98192 1.54915 4.88346 -0.352325 0.000000 -0.330046
2.62545 0.00000 0.21294 -1.683706 0.000000 0.551066
11.44202 1.54915 1.30175 0.420614 0.000000 0.121558
5.15025 0.00000 4.19130 0.509696 0.000000 0.016026
7.34033 1.54915 3.09688 0.694476 0.000000 -0.008284
9.40092 0.00000 2.46673 0.724789 0.000000 0.035020
8.82843 0.00000 4.91828 0.442183 0.000000 0.354087
8.06411 1.54915 0.54227 0.493089 0.000000 0.274164
-----------------------------------------------------------------------------------
total drift: 0.033976 0.000000 0.045161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.7570931857 eV
energy without entropy= -122.7570931857 energy(sigma->0) = -122.75709319
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.1238375E+01 (-0.2489962E+02)
number of electron 174.0000115 magnetization -0.0000887
augmentation part 68.6659802 magnetization -0.0000769
free energy = -0.123995463605E+03 energy without entropy= -0.123995463605E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.5900158E+00 (-0.7827938E+00)
number of electron 174.0000111 magnetization -0.0000417
augmentation part 68.2442541 magnetization -0.0000396
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
1.5151
free energy = -0.123405447807E+03 energy without entropy= -0.123405447807E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.3259952E+00 (-0.7922387E-01)
number of electron 174.0000111 magnetization -0.0000178
augmentation part 68.1403357 magnetization -0.0000133
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
1.0634 1.8983
free energy = -0.123079452571E+03 energy without entropy= -0.123079452571E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.4370979E-01 (-0.1407483E-01)
number of electron 174.0000111 magnetization -0.0000062
augmentation part 68.1726775 magnetization -0.0000069
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.2608 0.9981 1.2591
free energy = -0.123035742784E+03 energy without entropy= -0.123035742784E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) : 0.5530927E-02 (-0.3250383E-02)
number of electron 174.0000111 magnetization -0.0000000
augmentation part 68.1905548 magnetization 0.0000019
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
2.7538 1.7719 0.8532 1.1184
free energy = -0.123030211857E+03 energy without entropy= -0.123030211857E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.6360928E-03 (-0.8295322E-03)
number of electron 174.0000111 magnetization 0.0000000
augmentation part 68.1965008 magnetization -0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.6598 2.1125 1.1366 1.1366 0.8234
free energy = -0.123029575765E+03 energy without entropy= -0.123029575765E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.8503366E-04 (-0.1960037E-03)
number of electron 174.0000111 magnetization -0.0000001
augmentation part 68.1954600 magnetization -0.0000006
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.5211 2.5211 1.5095 1.1249 0.8152 0.8152
free energy = -0.123029660798E+03 energy without entropy= -0.123029660798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.6091730E-05 (-0.1176552E-04)
number of electron 174.0000111 magnetization 0.0000000
augmentation part 68.1930263 magnetization -0.0000010
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
2.6295 2.6295 1.8768 1.2350 0.9115 0.9115 0.7995
free energy = -0.123029654707E+03 energy without entropy= -0.123029654707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) : 0.1127752E-05 (-0.2445782E-05)
number of electron 174.0000111 magnetization 0.0000000
augmentation part 68.1930263 magnetization -0.0000010
free energy = -0.123029653579E+03 energy without entropy= -0.123029653579E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.3212 1.0314 0.7215
(the norm of the test charge is 1.0000)
1 -33.4990 2 -64.6670 3 -65.1838 4 -64.9205 5 -65.0946
6 -65.1027 7 -65.1326 8 -64.8204 9 -70.6157 10 -70.8450
11 -70.2569 12 -70.0640 13 -70.0424 14 -70.0382 15 -69.8834
16 -70.7403 17 -70.7012 18 -70.7804 19 -70.3817 20 -70.3854
E-fermi : 3.6969 XC(G=0): -11.3624 alpha+bet :-12.3395
Fermi energy: 3.6968630542
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -15.2880 1.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 957.49187 957.49187 957.49187
Ewald -5378.04487 -3918.70115 -4687.48138 0.00000 -0.00000 -117.38978
Hartree 1307.56503 2376.75737 1834.40141 0.00000 -0.00000 -92.16013
E(xc) -956.79219 -955.84044 -956.03184 0.00000 0.00000 -0.20393
Local 1222.45850 -1278.90132 6.56654 0.00000 -0.00000 211.26009
n-local -294.16324 -284.99077 -282.95139 0.04248 0.15884 -1.55961
augment 948.40886 946.66815 948.63750 -0.00000 0.00000 -0.43774
Kinetic 2189.09593 2154.06708 2175.62983 0.03226 -0.63540 0.80183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9801154 -3.4492148 -3.7374496 0.0000000 0.0000000 0.3107246
in kB -28.1136921 -24.3636565 -26.3996137 0.0000000 0.0000000 2.1948149
external PRESSURE = -26.2923207 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 226.82
direct lattice vectors reciprocal lattice vectors
12.426181017 0.000000000 -0.420346592 0.081218189 0.000000000 0.021962629
0.000000000 3.148321850 0.000000000 0.000000000 0.317629533 0.000000000
-1.582317225 0.000000000 5.851437030 0.005834428 0.000000000 0.172475908
length of vectors
12.433288621 3.148321850 6.061604006 0.084135315 0.317629533 0.172574562
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.197E+03 0.598E-13 0.276E+02 -.195E+03 -.303E-13 -.251E+02 -.278E+01 0.000E+00 -.211E+01 0.104E-01 -.900E-14 0.385E-02
0.228E+03 -.123E-14 0.131E+03 -.227E+03 -.368E-13 -.128E+03 -.175E+01 0.000E+00 -.415E+01 0.264E-01 0.580E-13 0.105E-01
0.115E+03 -.388E-13 0.818E+02 -.110E+03 -.425E-14 -.810E+02 -.607E+01 0.000E+00 -.157E+01 0.528E-02 -.831E-13 0.756E-02
0.235E+03 0.113E-10 -.568E+01 -.233E+03 -.320E-13 0.451E+01 -.252E+01 0.000E+00 0.173E+01 0.254E-01 0.702E-13 0.261E-02
0.137E+02 0.177E-13 0.569E+02 -.155E+02 0.367E-13 -.586E+02 0.262E+01 0.000E+00 0.190E+01 -.166E-01 -.724E-13 -.620E-02
-.342E+03 0.129E-10 -.192E+03 0.338E+03 -.434E-13 0.194E+03 0.443E+01 0.000E+00 -.129E+01 -.262E-01 0.102E-12 -.102E-01
-.891E+02 -.533E-11 -.399E+02 0.873E+02 -.895E-13 0.407E+02 0.261E+01 0.000E+00 -.657E+00 -.109E-01 -.146E-12 -.162E-02
-.272E+03 -.786E-13 0.115E+02 0.278E+03 0.407E-13 -.110E+02 -.548E+01 0.000E+00 -.159E+00 -.259E-01 0.588E-13 -.477E-02
0.505E+02 -.220E-13 -.165E+02 -.499E+02 0.242E-13 0.191E+02 -.737E+00 0.000E+00 -.271E+01 0.574E-02 -.269E-13 0.225E-03
0.240E+02 0.902E-14 -.637E+02 -.345E+02 0.506E-14 0.658E+02 0.107E+02 0.000E+00 -.207E+01 -.301E-02 0.639E-13 0.849E-03
0.805E+02 0.406E-13 0.153E+03 -.742E+02 0.336E-14 -.161E+03 -.592E+01 0.000E+00 0.767E+01 0.112E-01 0.190E-13 -.202E-02
0.115E+03 -.551E-12 0.760E+02 -.117E+03 0.337E-13 -.719E+02 0.306E+01 0.000E+00 -.433E+01 0.106E-01 -.244E-13 0.292E-02
0.169E+03 -.103E-11 0.239E+01 -.177E+03 0.157E-13 -.692E+01 0.841E+01 0.000E+00 0.478E+01 0.148E-01 0.170E-13 0.376E-02
0.593E+01 -.305E-13 -.874E+02 0.114E+02 0.675E-14 0.945E+02 -.173E+02 0.000E+00 -.696E+01 0.796E-02 -.249E-13 0.576E-02
-.242E+03 -.202E-11 -.611E+02 0.252E+03 0.382E-14 0.697E+02 -.102E+02 0.000E+00 -.894E+01 -.256E-02 -.435E-13 -.279E-02
0.200E+02 0.677E-14 0.385E+02 -.258E+02 0.899E-13 -.429E+02 0.605E+01 0.000E+00 0.438E+01 0.350E-02 0.145E-13 0.205E-02
0.570E+02 0.527E-11 -.465E+02 -.573E+02 0.211E-14 0.435E+02 -.256E+00 0.000E+00 0.319E+01 -.102E-01 0.391E-13 -.309E-02
-.172E+03 -.632E-13 -.339E+02 0.171E+03 0.150E-14 0.398E+02 0.266E+00 0.000E+00 -.562E+01 -.148E-01 0.123E-14 -.404E-02
-.475E+02 -.902E-14 -.630E+02 0.417E+02 0.398E-13 0.566E+02 0.579E+01 0.000E+00 0.577E+01 -.128E-01 0.167E-13 -.376E-02
-.128E+03 -.560E-12 0.473E+02 0.138E+03 -.333E-13 -.422E+02 -.106E+02 0.000E+00 -.547E+01 -.105E-01 -.312E-13 -.275E-02
-----------------------------------------------------------------------------------------------
0.197E+02 0.198E-10 0.166E+02 0.853E-13 0.337E-13 0.000E+00 -.197E+02 0.000E+00 -.166E+02 -.123E-01 -.406E-15 -.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.38993 1.57416 1.35929 -1.034496 0.000000 0.435324
3.31553 0.00000 3.78621 -0.695133 0.000000 -0.532737
0.08138 0.00000 4.47430 -0.562013 0.000000 -0.817711
4.70280 1.57416 0.87773 -0.535825 0.000000 0.553801
7.50719 0.00000 1.69750 0.798158 0.000000 0.170396
9.29553 1.57416 3.76311 0.375690 0.000000 0.257632
6.07270 1.57416 4.51372 0.821587 0.000000 0.193089
10.51897 0.00000 0.89955 0.900308 0.000000 0.322142
5.68750 0.00000 1.23152 -0.138098 0.000000 -0.079665
-1.05312 1.57416 4.66579 0.251687 0.000000 0.078482
1.28255 0.00000 3.11621 0.406365 0.000000 0.139955
3.49293 1.57416 2.40456 0.920390 0.000000 -0.227237
2.95905 1.57416 4.88533 0.184923 0.000000 0.244913
2.55951 0.00000 0.22802 -0.021624 0.000000 0.107123
11.52997 1.57416 1.25737 -0.486138 0.000000 -0.371521
5.18680 0.00000 4.19387 0.327165 0.000000 0.014437
7.40573 1.57416 3.07949 -0.599441 0.000000 0.151827
9.48440 0.00000 2.43653 -0.595364 0.000000 0.305099
8.88175 0.00000 4.92326 0.008179 0.000000 -0.569810
8.13753 1.57416 0.51755 -0.326318 0.000000 -0.375539
-----------------------------------------------------------------------------------
total drift: 0.002409 0.000000 0.012833
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.0296535789 eV
energy without entropy= -123.0296535789 energy(sigma->0) = -123.02965358
d Force = 0.2649656E+00[-0.505E+00, 0.103E+01] d Energy = 0.2725604E+00-0.759E-02
d Force =-0.5185515E+02[-0.650E+02,-0.387E+02] d Ewald =-0.1807376E+03 0.129E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.272560 1 .order -0.291853 -1.196150 0.612444
(g-gl).g = 0.120E+01 g.g = 0.120E+01 gl.gl = 0.000E+00
g(Force) = 0.103E+01 g(Stress)= 0.167E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.64675 (harmonic = 0.66137) maximal distance =0.05997887
next E = -123.138678 (d E = -0.38158)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.2494453E+00 (-0.2816917E+01)
number of electron 173.9999907 magnetization 0.0000000
augmentation part 68.0464872 magnetization -0.0000002
free energy = -0.123279100000E+03 energy without entropy= -0.123279100000E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.9483017E-01 (-0.7924678E-01)
number of electron 173.9999909 magnetization 0.0000000
augmentation part 68.1880537 magnetization 0.0000001
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
1.4549
free energy = -0.123184269829E+03 energy without entropy= -0.123184269829E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.3897358E-01 (-0.1091248E-01)
number of electron 173.9999908 magnetization 0.0000000
augmentation part 68.2203173 magnetization -0.0000007
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
1.0424 1.9228
free energy = -0.123145296246E+03 energy without entropy= -0.123145296246E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) : 0.5763926E-02 (-0.2138815E-02)
number of electron 173.9999909 magnetization 0.0000000
augmentation part 68.2122235 magnetization 0.0000009
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
2.3246 0.9847 1.3633
free energy = -0.123139532320E+03 energy without entropy= -0.123139532320E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.6383918E-03 (-0.5104275E-03)
number of electron 173.9999909 magnetization -0.0000000
augmentation part 68.2041761 magnetization -0.0000014
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
2.7857 1.7725 0.8947 1.0789
free energy = -0.123138893928E+03 energy without entropy= -0.123138893928E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.5666239E-05 (-0.1162606E-03)
number of electron 173.9999909 magnetization 0.0000000
augmentation part 68.2024715 magnetization 0.0000015
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
2.5725 2.1896 1.3065 1.0277 0.8386
free energy = -0.123138899594E+03 energy without entropy= -0.123138899594E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------