./iterations/neb0_image05_iter71_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:59:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.305 0.769 0.542- 6 1.57 4 1.58 5 1.58 3 1.83
2 0.305 0.365 0.505- 8 1.57 10 1.58 11 1.59 7 1.60
3 0.402 0.614 0.550- 9 1.36 1 1.83
4 0.316 0.835 0.399- 1 1.58
5 0.376 0.854 0.655- 1 1.58
6 0.154 0.744 0.577- 1 1.57
7 0.206 0.467 0.578- 2 1.60
8 0.363 0.273 0.618- 2 1.57
9 0.524 0.647 0.498- 3 1.36
10 0.210 0.295 0.400- 2 1.58
11 0.426 0.415 0.414- 2 1.59
12 0.636 0.295 0.512-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.305237160 0.768787140 0.542000340
0.305377200 0.365177130 0.504853750
0.402379930 0.614144770 0.549697030
0.315849770 0.835092610 0.399167120
0.375841530 0.853944190 0.654906660
0.153699460 0.743818040 0.576860230
0.206373160 0.467127820 0.577665350
0.363172440 0.272604810 0.617976950
0.523810720 0.647443120 0.497989180
0.210151350 0.294571120 0.400006860
0.426309570 0.415015210 0.413693970
0.636201440 0.295025850 0.512453300
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 2 1 9
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(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
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 7
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.30523716 0.76878714 0.54200034
0.30537720 0.36517713 0.50485375
0.40237993 0.61414477 0.54969703
0.31584977 0.83509261 0.39916712
0.37584153 0.85394419 0.65490666
0.15369946 0.74381804 0.57686023
0.20637316 0.46712782 0.57766535
0.36317244 0.27260481 0.61797695
0.52381072 0.64744312 0.49798918
0.21015135 0.29457112 0.40000686
0.42630957 0.41501521 0.41369397
0.63620144 0.29502585 0.51245330
position of ions in cartesian coordinates (Angst):
3.05237160 7.68787140 5.42000340
3.05377200 3.65177130 5.04853750
4.02379930 6.14144770 5.49697030
3.15849770 8.35092610 3.99167120
3.75841530 8.53944190 6.54906660
1.53699460 7.43818040 5.76860230
2.06373160 4.67127820 5.77665350
3.63172440 2.72604810 6.17976950
5.23810720 6.47443120 4.97989180
2.10151350 2.94571120 4.00006860
4.26309570 4.15015210 4.13693970
6.36201440 2.95025850 5.12453300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2277
Maximum index for augmentation-charges 4051 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7874610E+03 (-0.2594887E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -6991.66945904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66566509
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01554874
eigenvalues EBANDS = -459.97382477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.46100896 eV
energy without entropy = 787.44546022 energy(sigma->0) = 787.45582604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6880143E+03 (-0.6724753E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -6991.66945904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66566509
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00120718
eigenvalues EBANDS = -1147.97382504
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.44666713 eV
energy without entropy = 99.44545995 energy(sigma->0) = 99.44626473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) :-0.1613685E+03 (-0.1608666E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -6991.66945904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66566509
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00331578
eigenvalues EBANDS = -1309.34440432
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.92180355 eV
energy without entropy = -61.92511933 energy(sigma->0) = -61.92290881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4395234E+01 (-0.4379412E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -6991.66945904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66566509
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01163797
eigenvalues EBANDS = -1313.74796037
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.31703742 eV
energy without entropy = -66.32867538 energy(sigma->0) = -66.32091674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.8938179E-01 (-0.8927753E-01)
number of electron 75.9999525 magnetization
augmentation part 12.0809518 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20756E+01
rms(prec ) = 0.25624E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -6991.66945904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66566509
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1313.83730043
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.40641920 eV
energy without entropy = -66.41801544 energy(sigma->0) = -66.41028462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1872452E+01 (-0.9495291E+01)
number of electron 75.9999608 magnetization
augmentation part 10.9975414 magnetization
Broyden mixing:
rms(total) = 0.20054E+01 rms(broyden)= 0.20018E+01
rms(prec ) = 0.26700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7091.25615525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63818093
PAW double counting = 6557.45111260 -6572.40588211
entropy T*S EENTRO = -0.14373352
eigenvalues EBANDS = -1216.15920401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.53396729 eV
energy without entropy = -64.39023377 energy(sigma->0) = -64.48605612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3394285E+01 (-0.3793488E+01)
number of electron 75.9999554 magnetization
augmentation part 11.3014842 magnetization
Broyden mixing:
rms(total) = 0.10688E+01 rms(broyden)= 0.10646E+01
rms(prec ) = 0.14535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
1.3584 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7091.25045334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.33215916
PAW double counting = 7058.42481514 -7072.38591224
entropy T*S EENTRO = 0.01159691
eigenvalues EBANDS = -1213.61360158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.13968188 eV
energy without entropy = -61.15127879 energy(sigma->0) = -61.14354752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1757638E+01 (-0.1596375E+00)
number of electron 75.9999586 magnetization
augmentation part 11.1101123 magnetization
Broyden mixing:
rms(total) = 0.51649E+00 rms(broyden)= 0.51460E+00
rms(prec ) = 0.65451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
1.7249 1.0244 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7100.89605482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17219408
PAW double counting = 8159.83630297 -8173.04459174
entropy T*S EENTRO = -0.13132642
eigenvalues EBANDS = -1203.66028231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38204418 eV
energy without entropy = -59.25071776 energy(sigma->0) = -59.33826871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6556150E+00 (-0.3372955E+00)
number of electron 75.9999555 magnetization
augmentation part 11.2553456 magnetization
Broyden mixing:
rms(total) = 0.72948E+00 rms(broyden)= 0.72768E+00
rms(prec ) = 0.11360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.1688 0.8708 0.8708 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7103.60555417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31300428
PAW double counting = 8844.94694224 -8857.42467357
entropy T*S EENTRO = 0.01638867
eigenvalues EBANDS = -1202.62548069
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03765917 eV
energy without entropy = -60.05404784 energy(sigma->0) = -60.04312206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.2201763E+00 (-0.8331745E+00)
number of electron 75.9999596 magnetization
augmentation part 11.0173132 magnetization
Broyden mixing:
rms(total) = 0.13136E+01 rms(broyden)= 0.13078E+01
rms(prec ) = 0.19435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
2.1097 0.9837 0.7058 0.2969 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7105.74646927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60543541
PAW double counting = 9143.97481710 -9156.22679218
entropy T*S EENTRO = -0.10603216
eigenvalues EBANDS = -1200.66015590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.81748292 eV
energy without entropy = -59.71145076 energy(sigma->0) = -59.78213886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) : 0.3818445E+00 (-0.5982412E+00)
number of electron 75.9999556 magnetization
augmentation part 11.2437996 magnetization
Broyden mixing:
rms(total) = 0.69418E+00 rms(broyden)= 0.68646E+00
rms(prec ) = 0.10804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
2.1816 1.0687 0.7562 0.7562 0.3223 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7105.82189840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59454303
PAW double counting = 9087.79724722 -9100.07399460
entropy T*S EENTRO = 0.07050970
eigenvalues EBANDS = -1200.34375943
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43563840 eV
energy without entropy = -59.50614810 energy(sigma->0) = -59.45914163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) :-0.1312518E-01 (-0.1396397E+00)
number of electron 75.9999599 magnetization
augmentation part 11.0515203 magnetization
Broyden mixing:
rms(total) = 0.93841E+00 rms(broyden)= 0.93484E+00
rms(prec ) = 0.14338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8880
2.4059 1.3205 1.0462 0.4932 0.4932 0.3067 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7105.79732375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59056183
PAW double counting = 9127.29596672 -9139.51598849
entropy T*S EENTRO = -0.14751481
eigenvalues EBANDS = -1200.21617916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44876358 eV
energy without entropy = -59.30124877 energy(sigma->0) = -59.39959198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.8850389E-01 (-0.1047229E+00)
number of electron 75.9999563 magnetization
augmentation part 11.2041509 magnetization
Broyden mixing:
rms(total) = 0.43048E+00 rms(broyden)= 0.42547E+00
rms(prec ) = 0.66885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8699
2.3947 1.5692 1.0141 0.5537 0.5537 0.4089 0.3119 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7107.49129269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67285883
PAW double counting = 9167.48152530 -9179.65657552
entropy T*S EENTRO = -0.01017817
eigenvalues EBANDS = -1198.69831151
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36025969 eV
energy without entropy = -59.35008152 energy(sigma->0) = -59.35686697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.6785326E-01 (-0.1702240E-02)
number of electron 75.9999559 magnetization
augmentation part 11.2254955 magnetization
Broyden mixing:
rms(total) = 0.57467E+00 rms(broyden)= 0.57426E+00
rms(prec ) = 0.90021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
2.4440 1.9932 0.9573 0.7897 0.4911 0.4911 0.5426 0.3087 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7107.26759451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63519401
PAW double counting = 9137.46787704 -9149.62470638
entropy T*S EENTRO = 0.02828540
eigenvalues EBANDS = -1199.00888259
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42811296 eV
energy without entropy = -59.45639836 energy(sigma->0) = -59.43754142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7505745E-01 (-0.6626008E-02)
number of electron 75.9999575 magnetization
augmentation part 11.1584008 magnetization
Broyden mixing:
rms(total) = 0.57215E-01 rms(broyden)= 0.48904E-01
rms(prec ) = 0.60919E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
2.5149 2.0900 1.0127 0.8142 0.8142 0.4839 0.4839 0.3111 0.3633 0.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7107.06905428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65246080
PAW double counting = 9123.49903516 -9135.64433959
entropy T*S EENTRO = -0.09606254
eigenvalues EBANDS = -1199.03680912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.35305550 eV
energy without entropy = -59.25699297 energy(sigma->0) = -59.32103466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.2488793E-01 (-0.2738265E-03)
number of electron 75.9999575 magnetization
augmentation part 11.1545974 magnetization
Broyden mixing:
rms(total) = 0.41532E-01 rms(broyden)= 0.40663E-01
rms(prec ) = 0.48758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
2.6617 2.1948 1.1014 0.8890 0.8890 0.6299 0.4621 0.4621 0.1529 0.3091
0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7107.09135034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64222881
PAW double counting = 9116.59501782 -9128.73617808
entropy T*S EENTRO = -0.10063652
eigenvalues EBANDS = -1199.02873919
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37794343 eV
energy without entropy = -59.27730691 energy(sigma->0) = -59.34439793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.5602821E-02 (-0.4280421E-03)
number of electron 75.9999572 magnetization
augmentation part 11.1680586 magnetization
Broyden mixing:
rms(total) = 0.99082E-01 rms(broyden)= 0.98912E-01
rms(prec ) = 0.15376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
2.8278 2.1735 1.5857 0.8945 0.8945 0.6928 0.4715 0.4715 0.4984 0.1529
0.3097 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7107.02464928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63526067
PAW double counting = 9114.66829945 -9126.80753096
entropy T*S EENTRO = -0.08356493
eigenvalues EBANDS = -1199.11307527
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38354626 eV
energy without entropy = -59.29998132 energy(sigma->0) = -59.35569128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2136838E-02 (-0.8897330E-04)
number of electron 75.9999571 magnetization
augmentation part 11.1700647 magnetization
Broyden mixing:
rms(total) = 0.11546E+00 rms(broyden)= 0.11539E+00
rms(prec ) = 0.17966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
3.4160 2.3359 2.3359 1.0119 1.0119 0.8194 0.8194 0.4702 0.4702 0.1529
0.3095 0.4051 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.92763503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63110652
PAW double counting = 9116.69385601 -9128.83484771
entropy T*S EENTRO = -0.08047358
eigenvalues EBANDS = -1199.20940338
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38568309 eV
energy without entropy = -59.30520952 energy(sigma->0) = -59.35885857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) :-0.5164965E-03 (-0.4362282E-03)
number of electron 75.9999575 magnetization
augmentation part 11.1537360 magnetization
Broyden mixing:
rms(total) = 0.19797E-01 rms(broyden)= 0.18354E-01
rms(prec ) = 0.29069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
3.5378 2.4324 2.4324 1.0688 1.0688 0.7850 0.7850 0.4694 0.4694 0.5326
0.1529 0.3096 0.4073 0.3488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.80031709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62843731
PAW double counting = 9119.38649988 -9131.53272999
entropy T*S EENTRO = -0.10156063
eigenvalues EBANDS = -1199.30824314
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38619959 eV
energy without entropy = -59.28463896 energy(sigma->0) = -59.35234605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.3198627E-02 (-0.9152646E-04)
number of electron 75.9999573 magnetization
augmentation part 11.1602735 magnetization
Broyden mixing:
rms(total) = 0.37323E-01 rms(broyden)= 0.37269E-01
rms(prec ) = 0.57615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
4.2978 2.7357 2.3545 1.6683 0.9431 0.9431 0.8515 0.8515 0.4697 0.4697
0.1529 0.4196 0.3096 0.3619 0.3372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.79192343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62458129
PAW double counting = 9122.26311560 -9134.41048565
entropy T*S EENTRO = -0.09327101
eigenvalues EBANDS = -1199.32312907
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38939822 eV
energy without entropy = -59.29612720 energy(sigma->0) = -59.35830788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.3041770E-03 (-0.6824508E-05)
number of electron 75.9999574 magnetization
augmentation part 11.1603889 magnetization
Broyden mixing:
rms(total) = 0.37116E-01 rms(broyden)= 0.37111E-01
rms(prec ) = 0.57592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
5.1919 2.7398 2.1143 1.9371 0.9818 0.9617 0.9617 0.8072 0.8072 0.4695
0.4695 0.1529 0.3096 0.4115 0.3632 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.76646364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62272517
PAW double counting = 9123.13339654 -9135.28132637
entropy T*S EENTRO = -0.09325659
eigenvalues EBANDS = -1199.34649157
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38970239 eV
energy without entropy = -59.29644580 energy(sigma->0) = -59.35861686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.6461770E-03 (-0.2228276E-03)
number of electron 75.9999576 magnetization
augmentation part 11.1491442 magnetization
Broyden mixing:
rms(total) = 0.57952E-01 rms(broyden)= 0.57695E-01
rms(prec ) = 0.89832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
5.6236 2.8456 2.2805 1.9656 1.0271 1.0271 0.9142 0.8067 0.8067 0.7956
0.4692 0.4692 0.1529 0.3095 0.4088 0.3592 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.73406726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62257563
PAW double counting = 9122.96509707 -9135.11336622
entropy T*S EENTRO = -0.10690143
eigenvalues EBANDS = -1199.36540043
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39034857 eV
energy without entropy = -59.28344714 energy(sigma->0) = -59.35471476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2390985E-03 (-0.1139105E-03)
number of electron 75.9999574 magnetization
augmentation part 11.1568282 magnetization
Broyden mixing:
rms(total) = 0.90014E-02 rms(broyden)= 0.85396E-02
rms(prec ) = 0.12274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
5.9683 3.0267 2.4081 2.0362 1.1511 1.1511 0.9180 0.9180 0.8280 0.8280
0.4693 0.4693 0.1529 0.4807 0.3095 0.4025 0.3505 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.75985056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62215344
PAW double counting = 9123.36739137 -9135.51572299
entropy T*S EENTRO = -0.09766051
eigenvalues EBANDS = -1199.34813430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39010947 eV
energy without entropy = -59.29244896 energy(sigma->0) = -59.35755597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4563791E-03 (-0.4717189E-05)
number of electron 75.9999574 magnetization
augmentation part 11.1576435 magnetization
Broyden mixing:
rms(total) = 0.13894E-01 rms(broyden)= 0.13861E-01
rms(prec ) = 0.21520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
6.4577 3.1982 2.4973 2.2295 1.3352 1.2069 1.0952 0.8837 0.8837 0.7090
0.7090 0.4692 0.4692 0.1529 0.3095 0.4165 0.3884 0.3479 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.75944507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62183243
PAW double counting = 9122.90717877 -9135.05526480
entropy T*S EENTRO = -0.09672904
eigenvalues EBANDS = -1199.34985222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39056585 eV
energy without entropy = -59.29383682 energy(sigma->0) = -59.35832284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1086467E-04 (-0.3672757E-05)
number of electron 75.9999574 magnetization
augmentation part 11.1563192 magnetization
Broyden mixing:
rms(total) = 0.26461E-02 rms(broyden)= 0.25844E-02
rms(prec ) = 0.40427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
6.9883 3.3912 2.5288 2.2560 1.7082 0.9812 0.9812 1.0133 1.0133 0.8980
0.7179 0.7179 0.4692 0.4692 0.1529 0.3095 0.4090 0.3481 0.3617 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.75633577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62193463
PAW double counting = 9122.70372092 -9134.85166420
entropy T*S EENTRO = -0.09841700
eigenvalues EBANDS = -1199.35152936
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39057672 eV
energy without entropy = -59.29215971 energy(sigma->0) = -59.35777105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.1187555E-03 (-0.2268808E-05)
number of electron 75.9999575 magnetization
augmentation part 11.1553701 magnetization
Broyden mixing:
rms(total) = 0.55771E-02 rms(broyden)= 0.55433E-02
rms(prec ) = 0.84709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
7.3498 3.7004 2.6986 2.3141 1.9433 1.0808 1.0333 1.0333 0.9572 0.9572
0.8221 0.7270 0.7270 0.4692 0.4692 0.1529 0.3095 0.4079 0.3487 0.3596
0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.75712761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62206821
PAW double counting = 9122.57279221 -9134.72053994
entropy T*S EENTRO = -0.09958080
eigenvalues EBANDS = -1199.35002161
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39069547 eV
energy without entropy = -59.29111467 energy(sigma->0) = -59.35750187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1597954E-04 (-0.1015924E-05)
number of electron 75.9999574 magnetization
augmentation part 11.1559687 magnetization
Broyden mixing:
rms(total) = 0.35577E-03 rms(broyden)= 0.27120E-03
rms(prec ) = 0.41247E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
7.5462 3.9554 2.7510 2.1957 2.1957 1.5574 0.9742 0.9742 1.0206 1.0206
0.9390 0.8086 0.7114 0.7114 0.4692 0.4692 0.1529 0.3095 0.4077 0.3603
0.3492 0.3542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.76060354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62207723
PAW double counting = 9122.55756010 -9134.70525954
entropy T*S EENTRO = -0.09882047
eigenvalues EBANDS = -1199.34737930
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39071145 eV
energy without entropy = -59.29189098 energy(sigma->0) = -59.35777130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1787911E-04 (-0.9322917E-07)
number of electron 75.9999574 magnetization
augmentation part 11.1560630 magnetization
Broyden mixing:
rms(total) = 0.56621E-03 rms(broyden)= 0.55829E-03
rms(prec ) = 0.86826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
7.6626 4.3200 2.8165 2.4052 1.9011 1.9011 0.9911 0.9911 1.0793 1.0793
0.9822 0.9822 0.7703 0.7210 0.7210 0.4692 0.4692 0.1529 0.3095 0.4076
0.3491 0.3603 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.76123102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62203449
PAW double counting = 9122.55000369 -9134.69765372
entropy T*S EENTRO = -0.09870525
eigenvalues EBANDS = -1199.34689159
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39072933 eV
energy without entropy = -59.29202408 energy(sigma->0) = -59.35782758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.7362991E-05 (-0.6061415E-07)
number of electron 75.9999574 magnetization
augmentation part 11.1560630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1491.60921028
-Hartree energ DENC = -7106.76172606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62200790
PAW double counting = 9122.51016883 -9134.65781717
entropy T*S EENTRO = -0.09885236
eigenvalues EBANDS = -1199.34623190
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39073669 eV
energy without entropy = -59.29188433 energy(sigma->0) = -59.35778591
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.4900 2 -95.9419 3 -76.9161 4 -86.5227 5 -86.5106
6 -86.4828 7 -85.9100 8 -85.6809 9 -88.2951 10 -85.5294
11 -85.8315 12 -83.3296
E-fermi : -7.0941 XC(G=0): -2.2494 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9959 2.00000
2 -31.1443 2.00000
3 -30.6339 2.00000
4 -30.4951 2.00000
5 -30.4571 2.00000
6 -29.8834 2.00000
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12 -14.1216 2.00000
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14 -13.2936 2.00000
15 -13.0369 2.00000
16 -12.6802 2.00000
17 -12.5634 2.00000
18 -12.3416 2.00000
19 -12.1654 2.00000
20 -11.9506 2.00000
21 -11.4698 2.00000
22 -11.3657 2.00000
23 -11.3380 2.00000
24 -10.8709 2.00000
25 -10.8509 2.00000
26 -10.7700 2.00000
27 -10.6487 2.00000
28 -10.5772 2.00000
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34 -9.4190 2.00000
35 -7.7337 2.00006
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37 -7.1982 1.76253
38 -7.1964 1.75316
39 -7.0483 0.62364
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41 -1.0150 0.00000
42 0.2007 0.00000
43 0.8383 0.00000
44 1.0790 0.00000
45 1.2197 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9971 2.00000
2 -31.1461 2.00000
3 -30.6353 2.00000
4 -30.4964 2.00000
5 -30.4580 2.00000
6 -29.8849 2.00000
7 -29.7031 2.00000
8 -29.5177 2.00000
9 -25.8823 2.00000
10 -20.7748 2.00000
11 -15.1368 2.00000
12 -14.1221 2.00000
13 -13.7758 2.00000
14 -13.2946 2.00000
15 -13.0380 2.00000
16 -12.6810 2.00000
17 -12.5649 2.00000
18 -12.3425 2.00000
19 -12.1663 2.00000
20 -11.9516 2.00000
21 -11.4711 2.00000
22 -11.3672 2.00000
23 -11.3397 2.00000
24 -10.8721 2.00000
25 -10.8525 2.00000
26 -10.7710 2.00000
27 -10.6502 2.00000
28 -10.5788 2.00000
29 -10.5047 2.00000
30 -10.4326 2.00000
31 -10.3297 2.00000
32 -9.6733 2.00000
33 -9.5530 2.00000
34 -9.4208 2.00000
35 -7.7353 2.00006
36 -7.2137 1.83826
37 -7.1999 1.77171
38 -7.1979 1.76104
39 -7.0501 0.63789
40 -1.5386 0.00000
41 -0.9695 0.00000
42 0.2339 0.00000
43 0.7436 0.00000
44 0.8864 0.00000
45 1.3792 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9972 2.00000
2 -31.1457 2.00000
3 -30.6348 2.00000
4 -30.4965 2.00000
5 -30.4583 2.00000
6 -29.8848 2.00000
7 -29.7036 2.00000
8 -29.5181 2.00000
9 -25.8823 2.00000
10 -20.7748 2.00000
11 -15.1368 2.00000
12 -14.1224 2.00000
13 -13.7755 2.00000
14 -13.2948 2.00000
15 -13.0378 2.00000
16 -12.6814 2.00000
17 -12.5653 2.00000
18 -12.3424 2.00000
19 -12.1667 2.00000
20 -11.9523 2.00000
21 -11.4676 2.00000
22 -11.3664 2.00000
23 -11.3404 2.00000
24 -10.8722 2.00000
25 -10.8539 2.00000
26 -10.7709 2.00000
27 -10.6503 2.00000
28 -10.5780 2.00000
29 -10.5080 2.00000
30 -10.4296 2.00000
31 -10.3297 2.00000
32 -9.6730 2.00000
33 -9.5540 2.00000
34 -9.4206 2.00000
35 -7.7364 2.00005
36 -7.2135 1.83764
37 -7.1998 1.77081
38 -7.1980 1.76126
39 -7.0503 0.63956
40 -1.5152 0.00000
41 -0.8394 0.00000
42 -0.2800 0.00000
43 1.0992 0.00000
44 1.2272 0.00000
45 1.4747 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9971 2.00000
2 -31.1456 2.00000
3 -30.6351 2.00000
4 -30.4965 2.00000
5 -30.4584 2.00000
6 -29.8848 2.00000
7 -29.7033 2.00000
8 -29.5179 2.00000
9 -25.8823 2.00000
10 -20.7748 2.00000
11 -15.1368 2.00000
12 -14.1222 2.00000
13 -13.7757 2.00000
14 -13.2945 2.00000
15 -13.0382 2.00000
16 -12.6811 2.00000
17 -12.5647 2.00000
18 -12.3427 2.00000
19 -12.1664 2.00000
20 -11.9515 2.00000
21 -11.4710 2.00000
22 -11.3669 2.00000
23 -11.3395 2.00000
24 -10.8720 2.00000
25 -10.8525 2.00000
26 -10.7713 2.00000
27 -10.6497 2.00000
28 -10.5790 2.00000
29 -10.5047 2.00000
30 -10.4326 2.00000
31 -10.3300 2.00000
32 -9.6731 2.00000
33 -9.5533 2.00000
34 -9.4204 2.00000
35 -7.7353 2.00006
36 -7.2135 1.83756
37 -7.1998 1.77083
38 -7.1980 1.76159
39 -7.0504 0.64007
40 -1.5216 0.00000
41 -0.9739 0.00000
42 0.2263 0.00000
43 0.5534 0.00000
44 1.0710 0.00000
45 1.3544 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9971 2.00000
2 -31.1456 2.00000
3 -30.6355 2.00000
4 -30.4964 2.00000
5 -30.4582 2.00000
6 -29.8844 2.00000
7 -29.7035 2.00000
8 -29.5175 2.00000
9 -25.8822 2.00000
10 -20.7748 2.00000
11 -15.1369 2.00000
12 -14.1224 2.00000
13 -13.7754 2.00000
14 -13.2948 2.00000
15 -13.0377 2.00000
16 -12.6811 2.00000
17 -12.5651 2.00000
18 -12.3422 2.00000
19 -12.1666 2.00000
20 -11.9523 2.00000
21 -11.4673 2.00000
22 -11.3666 2.00000
23 -11.3406 2.00000
24 -10.8720 2.00000
25 -10.8539 2.00000
26 -10.7706 2.00000
27 -10.6511 2.00000
28 -10.5782 2.00000
29 -10.5078 2.00000
30 -10.4303 2.00000
31 -10.3296 2.00000
32 -9.6725 2.00000
33 -9.5535 2.00000
34 -9.4205 2.00000
35 -7.7359 2.00006
36 -7.2138 1.83870
37 -7.1999 1.77155
38 -7.1978 1.76037
39 -7.0498 0.63584
40 -1.5299 0.00000
41 -0.8009 0.00000
42 -0.2253 0.00000
43 0.9977 0.00000
44 1.1724 0.00000
45 1.2171 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9970 2.00000
2 -31.1456 2.00000
3 -30.6354 2.00000
4 -30.4963 2.00000
5 -30.4583 2.00000
6 -29.8844 2.00000
7 -29.7032 2.00000
8 -29.5179 2.00000
9 -25.8822 2.00000
10 -20.7748 2.00000
11 -15.1368 2.00000
12 -14.1225 2.00000
13 -13.7754 2.00000
14 -13.2945 2.00000
15 -13.0378 2.00000
16 -12.6809 2.00000
17 -12.5653 2.00000
18 -12.3425 2.00000
19 -12.1667 2.00000
20 -11.9520 2.00000
21 -11.4673 2.00000
22 -11.3665 2.00000
23 -11.3404 2.00000
24 -10.8722 2.00000
25 -10.8538 2.00000
26 -10.7710 2.00000
27 -10.6508 2.00000
28 -10.5782 2.00000
29 -10.5078 2.00000
30 -10.4302 2.00000
31 -10.3297 2.00000
32 -9.6728 2.00000
33 -9.5534 2.00000
34 -9.4200 2.00000
35 -7.7363 2.00005
36 -7.2136 1.83787
37 -7.1997 1.77043
38 -7.1978 1.76059
39 -7.0500 0.63700
40 -1.5147 0.00000
41 -0.8018 0.00000
42 -0.2279 0.00000
43 0.7571 0.00000
44 1.1112 0.00000
45 1.5091 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9970 2.00000
2 -31.1460 2.00000
3 -30.6355 2.00000
4 -30.4963 2.00000
5 -30.4581 2.00000
6 -29.8845 2.00000
7 -29.7032 2.00000
8 -29.5176 2.00000
9 -25.8822 2.00000
10 -20.7749 2.00000
11 -15.1366 2.00000
12 -14.1220 2.00000
13 -13.7757 2.00000
14 -13.2945 2.00000
15 -13.0380 2.00000
16 -12.6810 2.00000
17 -12.5645 2.00000
18 -12.3424 2.00000
19 -12.1665 2.00000
20 -11.9518 2.00000
21 -11.4712 2.00000
22 -11.3669 2.00000
23 -11.3393 2.00000
24 -10.8718 2.00000
25 -10.8522 2.00000
26 -10.7714 2.00000
27 -10.6502 2.00000
28 -10.5788 2.00000
29 -10.5047 2.00000
30 -10.4329 2.00000
31 -10.3301 2.00000
32 -9.6732 2.00000
33 -9.5531 2.00000
34 -9.4205 2.00000
35 -7.7354 2.00006
36 -7.2138 1.83870
37 -7.1999 1.77136
38 -7.1980 1.76158
39 -7.0503 0.63911
40 -1.5364 0.00000
41 -0.9320 0.00000
42 0.2583 0.00000
43 0.6497 0.00000
44 0.9233 0.00000
45 1.1867 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9961 2.00000
2 -31.1448 2.00000
3 -30.6343 2.00000
4 -30.4953 2.00000
5 -30.4570 2.00000
6 -29.8835 2.00000
7 -29.7024 2.00000
8 -29.5167 2.00000
9 -25.8811 2.00000
10 -20.7745 2.00000
11 -15.1364 2.00000
12 -14.1219 2.00000
13 -13.7747 2.00000
14 -13.2939 2.00000
15 -13.0367 2.00000
16 -12.6801 2.00000
17 -12.5643 2.00000
18 -12.3416 2.00000
19 -12.1659 2.00000
20 -11.9515 2.00000
21 -11.4664 2.00000
22 -11.3656 2.00000
23 -11.3397 2.00000
24 -10.8709 2.00000
25 -10.8529 2.00000
26 -10.7701 2.00000
27 -10.6500 2.00000
28 -10.5767 2.00000
29 -10.5068 2.00000
30 -10.4290 2.00000
31 -10.3284 2.00000
32 -9.6715 2.00000
33 -9.5524 2.00000
34 -9.4190 2.00000
35 -7.7352 2.00006
36 -7.2126 1.83364
37 -7.1987 1.76504
38 -7.1966 1.75387
39 -7.0486 0.62626
40 -1.5262 0.00000
41 -0.7668 0.00000
42 -0.1791 0.00000
43 0.8425 0.00000
44 1.1892 0.00000
45 1.2920 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.942 27.833 0.004 -0.000 -0.003 0.007 -0.000 -0.006
27.833 38.850 0.005 -0.000 -0.005 0.009 -0.000 -0.009
0.004 0.005 4.393 -0.000 0.002 8.198 -0.001 0.004
-0.000 -0.000 -0.000 4.396 -0.000 -0.001 8.203 -0.000
-0.003 -0.005 0.002 -0.000 4.395 0.004 -0.000 8.202
0.007 0.009 8.198 -0.001 0.004 15.308 -0.001 0.007
-0.000 -0.000 -0.001 8.203 -0.000 -0.001 15.317 -0.000
-0.006 -0.009 0.004 -0.000 8.202 0.007 -0.000 15.315
total augmentation occupancy for first ion, spin component: 1
12.903 -7.023 1.304 0.146 -0.709 -0.533 -0.056 0.287
-7.023 4.074 -0.901 -0.095 0.502 0.342 0.034 -0.188
1.304 -0.901 4.823 -0.146 0.644 -1.522 0.061 -0.296
0.146 -0.095 -0.146 6.588 0.163 0.062 -2.277 -0.064
-0.709 0.502 0.644 0.163 6.256 -0.297 -0.064 -2.123
-0.533 0.342 -1.522 0.062 -0.297 0.511 -0.024 0.126
-0.056 0.034 0.061 -2.277 -0.064 -0.024 0.822 0.025
0.287 -0.188 -0.296 -0.064 -2.123 0.126 0.025 0.757
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 566.56650 2486.34415 -1561.30606 -15.38248 127.14959 -181.36507
Hartree 2332.74039 4306.85930 467.18972 -56.62459 119.08880 -110.85369
E(xc) -407.22353 -407.76427 -408.07360 0.21153 -0.04139 -0.34945
Local -3966.24269 -7908.84732 8.34188 84.95647 -245.52264 280.47790
n-local -301.21658 -309.82538 -300.61735 0.06720 1.16396 0.18977
augment 148.40717 154.45765 150.01605 -1.39539 -0.02745 1.19703
Kinetic 1596.36550 1650.48834 1613.60120 -10.65008 -1.35345 10.79954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5246188 -8.2088968 -10.7695308 1.1826589 0.4574153 0.0960231
in kB -16.8623056 -13.1521083 -17.2546981 1.8948292 0.7328604 0.1538461
external PRESSURE = -15.7563707 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.234E+02 -.320E+02 -.897E+01 -.226E+02 0.315E+02 0.907E+01 -.827E+00 0.633E+00 -.771E-01 -.220E-02 0.363E-02 -.324E-03
0.366E+02 0.522E+02 0.393E+01 -.377E+02 -.550E+02 -.456E+01 0.108E+01 0.258E+01 0.407E+00 0.669E-03 -.291E-02 -.232E-03
0.356E+02 0.310E+02 -.136E+03 -.516E+02 -.577E+02 0.153E+03 0.162E+02 0.269E+02 -.164E+02 0.448E-03 -.224E-02 0.903E-03
0.238E+02 -.186E+03 0.348E+03 -.206E+02 0.208E+03 -.395E+03 -.307E+01 -.217E+02 0.463E+02 -.854E-03 0.424E-02 -.267E-02
-.121E+03 -.213E+03 -.305E+03 0.144E+03 0.241E+03 0.341E+03 -.228E+02 -.272E+02 -.365E+02 0.118E-03 0.567E-02 0.196E-02
0.382E+03 -.656E+02 -.101E+03 -.432E+03 0.574E+02 0.113E+03 0.501E+02 0.816E+01 -.114E+02 -.374E-02 0.168E-02 0.342E-03
0.320E+03 -.347E+02 -.194E+03 -.351E+03 0.630E+02 0.216E+03 0.313E+02 -.282E+02 -.228E+02 -.384E-02 -.421E-02 0.590E-03
-.617E+02 0.239E+03 -.306E+03 0.820E+02 -.269E+03 0.343E+03 -.204E+02 0.298E+02 -.370E+02 0.432E-02 -.194E-02 -.108E-02
-.453E+03 -.115E+03 0.102E+03 0.501E+03 0.123E+03 -.121E+03 -.477E+02 -.748E+01 0.190E+02 0.124E-01 0.525E-03 -.452E-02
0.266E+03 0.197E+03 0.279E+03 -.296E+03 -.219E+03 -.312E+03 0.302E+02 0.214E+02 0.335E+02 -.165E-03 -.152E-02 -.498E-03
-.193E+03 0.299E+02 0.324E+03 0.232E+03 -.172E+02 -.351E+03 -.391E+02 -.125E+02 0.276E+02 0.575E-02 -.863E-02 -.107E-02
-.253E+03 0.105E+03 -.938E+01 0.254E+03 -.105E+03 0.937E+01 -.862E+00 0.223E+00 0.517E-01 0.143E-02 -.168E-02 -.308E-03
-----------------------------------------------------------------------------------------------
0.596E+01 0.754E+01 -.272E+01 -.853E-13 0.000E+00 0.568E-13 -.597E+01 -.756E+01 0.277E+01 0.144E-01 -.738E-02 -.690E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05237 7.68787 5.42000 -0.010589 0.122752 0.012284
3.05377 3.65177 5.04854 -0.042544 -0.219548 -0.220677
4.02380 6.14145 5.49697 0.191349 0.221483 0.252873
3.15850 8.35093 3.99167 0.096994 0.039381 -0.021804
3.75842 8.53944 6.54907 -0.043202 0.226815 0.014237
1.53699 7.43818 5.76860 0.056840 -0.083595 0.052626
2.06373 4.67128 5.77665 0.043547 0.125519 -0.145268
3.63172 2.72605 6.17977 -0.072533 -0.271176 0.071768
5.23811 6.47443 4.97989 0.092327 0.164627 -0.024599
2.10151 2.94571 4.00007 -0.068888 -0.434461 0.042309
4.26310 4.15015 4.13694 -0.328474 0.160295 -0.063774
6.36201 2.95026 5.12453 0.085173 -0.052092 0.030024
-----------------------------------------------------------------------------------
total drift: 0.006151 -0.022850 0.043754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.3907366933 eV
energy without entropy= -59.2918843294 energy(sigma->0) = -59.35778591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.638 0.948 0.493 2.079
2 0.611 0.948 0.549 2.108
3 1.086 1.817 0.028 2.931
4 1.477 3.744 0.006 5.227
5 1.477 3.741 0.006 5.225
6 1.477 3.744 0.006 5.228
7 1.476 3.750 0.006 5.231
8 1.476 3.750 0.006 5.232
9 1.497 3.627 0.015 5.139
10 1.474 3.753 0.006 5.234
11 1.479 3.738 0.006 5.223
12 1.495 3.551 0.000 5.046
--------------------------------------------------
tot 15.66 37.11 1.13 53.90
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 204.768
User time (sec): 203.632
System time (sec): 1.136
Elapsed time (sec): 205.508
Maximum memory used (kb): 920768.
Average memory used (kb): N/A
Minor page faults: 174334
Major page faults: 0
Voluntary context switches: 4829