./iterations/neb0_image04_iter28_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 00:27:27
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 0.308 0.756 0.538- 6 1.57 4 1.57 5 1.57 3 1.80
2 0.322 0.395 0.520- 8 1.61 10 1.62 7 1.63 11 1.69 3 2.03
3 0.377 0.591 0.524- 9 1.40 1 1.80 2 2.03
4 0.319 0.839 0.405- 1 1.57
5 0.385 0.840 0.647- 1 1.57
6 0.158 0.738 0.579- 1 1.57
7 0.194 0.451 0.604- 2 1.63
8 0.361 0.275 0.620- 2 1.61
9 0.507 0.632 0.490- 3 1.40
10 0.246 0.325 0.395- 2 1.62
11 0.459 0.407 0.421- 2 1.69
12 0.588 0.323 0.505-
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)
0.308142870 0.756284770 0.538377160
0.321899700 0.395214510 0.519704310
0.376841620 0.590982970 0.523532300
0.319297240 0.839074590 0.405285260
0.384957550 0.840170820 0.647279810
0.157851300 0.737855930 0.579273570
0.194208540 0.451201510 0.603708370
0.361252510 0.274940650 0.619940290
0.506756310 0.632099060 0.489590380
0.246019360 0.324618150 0.395051450
0.458708590 0.407400490 0.420598670
0.588468150 0.322908350 0.504929190
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)
0.30814287 0.75628477 0.53837716
0.32189970 0.39521451 0.51970431
0.37684162 0.59098297 0.52353230
0.31929724 0.83907459 0.40528526
0.38495755 0.84017082 0.64727981
0.15785130 0.73785593 0.57927357
0.19420854 0.45120151 0.60370837
0.36125251 0.27494065 0.61994029
0.50675631 0.63209906 0.48959038
0.24601936 0.32461815 0.39505145
0.45870859 0.40740049 0.42059867
0.58846815 0.32290835 0.50492919
position of ions in cartesian coordinates (Angst):
3.08142870 7.56284770 5.38377160
3.21899700 3.95214510 5.19704310
3.76841620 5.90982970 5.23532300
3.19297240 8.39074590 4.05285260
3.84957550 8.40170820 6.47279810
1.57851300 7.37855930 5.79273570
1.94208540 4.51201510 6.03708370
3.61252510 2.74940650 6.19940290
5.06756310 6.32099060 4.89590380
2.46019360 3.24618150 3.95051450
4.58708590 4.07400490 4.20598670
5.88468150 3.22908350 5.04929190
--------------------------------------------------------------------------------------------------------
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 241662. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1614. 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 2266
Maximum index for augmentation-charges 4062 (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) : 0.7953616E+03 (-0.2590063E+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 = 1895.94244210
-Hartree energ DENC = -7398.48557523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37889186
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00350837
eigenvalues EBANDS = -450.28447908
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.36163993 eV
energy without entropy = 795.36514829 energy(sigma->0) = 795.36280938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6913868E+03 (-0.6724830E+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 = 1895.94244210
-Hartree energ DENC = -7398.48557523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37889186
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00314314
eigenvalues EBANDS = -1141.67792929
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.97484123 eV
energy without entropy = 103.97169809 energy(sigma->0) = 103.97379352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.1630839E+03 (-0.1625577E+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 = 1895.94244210
-Hartree energ DENC = -7398.48557523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37889186
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01258487
eigenvalues EBANDS = -1304.77129282
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10908057 eV
energy without entropy = -59.12166544 energy(sigma->0) = -59.11327553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4787058E+01 (-0.4764682E+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 = 1895.94244210
-Hartree energ DENC = -7398.48557523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37889186
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01169034
eigenvalues EBANDS = -1309.55745597
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.89613825 eV
energy without entropy = -63.90782859 energy(sigma->0) = -63.90003503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.8503453E-01 (-0.8483266E-01)
number of electron 76.0000031 magnetization
augmentation part 12.1000727 magnetization
Broyden mixing:
rms(total) = 0.20484E+01 rms(broyden)= 0.20445E+01
rms(prec ) = 0.25851E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7398.48557523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.37889186
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161355
eigenvalues EBANDS = -1309.64241371
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.98117278 eV
energy without entropy = -63.99278634 energy(sigma->0) = -63.98504397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1067807E+01 (-0.1341966E+02)
number of electron 76.0000034 magnetization
augmentation part 10.9647935 magnetization
Broyden mixing:
rms(total) = 0.19431E+01 rms(broyden)= 0.19354E+01
rms(prec ) = 0.24411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7501.46892028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31526247
PAW double counting = 6481.96881433 -6496.97281546
entropy T*S EENTRO = 0.02434514
eigenvalues EBANDS = -1211.59061218
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.04898009 eV
energy without entropy = -65.07332523 energy(sigma->0) = -65.05709514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.5753138E+01 (-0.1153628E+01)
number of electron 76.0000024 magnetization
augmentation part 11.0680568 magnetization
Broyden mixing:
rms(total) = 0.11388E+01 rms(broyden)= 0.11380E+01
rms(prec ) = 0.14036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
0.8474 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7496.16669325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04091694
PAW double counting = 6979.64136938 -6993.47298129
entropy T*S EENTRO = 0.01770854
eigenvalues EBANDS = -1212.03110786
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.29584164 eV
energy without entropy = -59.31355019 energy(sigma->0) = -59.30174449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1312158E+01 (-0.3780851E+01)
number of electron 76.0000040 magnetization
augmentation part 11.4320510 magnetization
Broyden mixing:
rms(total) = 0.13321E+01 rms(broyden)= 0.13217E+01
rms(prec ) = 0.19043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
1.5438 0.5027 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7494.27083277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05359916
PAW double counting = 7558.52312560 -7571.61138701
entropy T*S EENTRO = 0.01184924
eigenvalues EBANDS = -1215.98929944
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.60799932 eV
energy without entropy = -60.61984857 energy(sigma->0) = -60.61194907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1968688E+01 (-0.1112227E+01)
number of electron 76.0000035 magnetization
augmentation part 11.0724906 magnetization
Broyden mixing:
rms(total) = 0.64961E+00 rms(broyden)= 0.63732E+00
rms(prec ) = 0.84639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
1.8534 0.9791 0.4369 0.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7505.19874086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79142785
PAW double counting = 8234.17603401 -8247.00177079
entropy T*S EENTRO = 0.02080761
eigenvalues EBANDS = -1204.10201477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.63931107 eV
energy without entropy = -58.66011868 energy(sigma->0) = -58.64624694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1317983E+01 (-0.2187120E+01)
number of electron 76.0000036 magnetization
augmentation part 11.3631350 magnetization
Broyden mixing:
rms(total) = 0.12215E+01 rms(broyden)= 0.12144E+01
rms(prec ) = 0.17528E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.1542 1.0761 0.5446 0.5446 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7504.45117372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71880392
PAW double counting = 8603.26973903 -8615.66405032
entropy T*S EENTRO = 0.01164738
eigenvalues EBANDS = -1206.51720663
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.95729446 eV
energy without entropy = -59.96894185 energy(sigma->0) = -59.96117692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1485430E+01 (-0.4242643E+00)
number of electron 76.0000029 magnetization
augmentation part 11.1563320 magnetization
Broyden mixing:
rms(total) = 0.20399E+00 rms(broyden)= 0.18824E+00
rms(prec ) = 0.24634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
2.2501 0.9197 0.8803 0.5118 0.5118 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7508.41541138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03932197
PAW double counting = 8826.10143378 -8838.28925811
entropy T*S EENTRO = 0.04540875
eigenvalues EBANDS = -1201.62830510
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.47186421 eV
energy without entropy = -58.51727295 energy(sigma->0) = -58.48700046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1811020E+00 (-0.1010382E+00)
number of electron 76.0000029 magnetization
augmentation part 11.0762696 magnetization
Broyden mixing:
rms(total) = 0.45177E+00 rms(broyden)= 0.44769E+00
rms(prec ) = 0.63545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
2.2072 1.0913 1.0913 0.5910 0.5910 0.3800 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.13825599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03238614
PAW double counting = 8861.72896138 -8873.87806302
entropy T*S EENTRO = 0.03279581
eigenvalues EBANDS = -1201.10573637
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.65296616 eV
energy without entropy = -58.68576197 energy(sigma->0) = -58.66389810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.9853702E-01 (-0.8709634E-01)
number of electron 76.0000033 magnetization
augmentation part 11.1677724 magnetization
Broyden mixing:
rms(total) = 0.13354E+00 rms(broyden)= 0.12714E+00
rms(prec ) = 0.18832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8680
2.0156 1.5137 0.9569 0.5945 0.5945 0.5609 0.3539 0.3539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.07684726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03942463
PAW double counting = 8831.74085081 -8843.86560263
entropy T*S EENTRO = 0.03466069
eigenvalues EBANDS = -1201.10186128
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.55442914 eV
energy without entropy = -58.58908984 energy(sigma->0) = -58.56598271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 895
total energy-change (2. order) :-0.4145364E-01 (-0.7103788E-02)
number of electron 76.0000033 magnetization
augmentation part 11.1916434 magnetization
Broyden mixing:
rms(total) = 0.27392E+00 rms(broyden)= 0.27301E+00
rms(prec ) = 0.39879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
2.3113 2.3113 0.9464 0.7425 0.7425 0.6164 0.6164 0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7508.94815512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01357877
PAW double counting = 8802.23287608 -8814.33787926
entropy T*S EENTRO = 0.03191032
eigenvalues EBANDS = -1201.26315946
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.59588278 eV
energy without entropy = -58.62779310 energy(sigma->0) = -58.60651955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) : 0.5801595E-02 (-0.8354923E-01)
number of electron 76.0000032 magnetization
augmentation part 11.1009521 magnetization
Broyden mixing:
rms(total) = 0.31539E+00 rms(broyden)= 0.31115E+00
rms(prec ) = 0.44525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
2.4925 2.1473 1.0006 1.0006 1.0615 0.5659 0.5659 0.4937 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7508.96209986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02838060
PAW double counting = 8780.90218974 -8792.93828940
entropy T*S EENTRO = 0.04612790
eigenvalues EBANDS = -1201.34133605
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.59008118 eV
energy without entropy = -58.63620908 energy(sigma->0) = -58.60545715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) : 0.2189550E-01 (-0.3349087E-01)
number of electron 76.0000032 magnetization
augmentation part 11.1606496 magnetization
Broyden mixing:
rms(total) = 0.77046E-01 rms(broyden)= 0.72508E-01
rms(prec ) = 0.10754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
2.6256 2.0378 1.3017 0.9977 0.8407 0.8407 0.5635 0.5635 0.5139 0.3834
0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.13278495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02856690
PAW double counting = 8784.08466568 -8796.11463015
entropy T*S EENTRO = 0.03257262
eigenvalues EBANDS = -1201.14152167
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.56818569 eV
energy without entropy = -58.60075831 energy(sigma->0) = -58.57904323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1581349E-01 (-0.3801283E-02)
number of electron 76.0000032 magnetization
augmentation part 11.1392556 magnetization
Broyden mixing:
rms(total) = 0.55181E-01 rms(broyden)= 0.54725E-01
rms(prec ) = 0.78081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
2.7031 2.1701 1.4129 0.8889 0.8889 0.9064 0.9064 0.5631 0.5631 0.4850
0.3828 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.22711298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02671245
PAW double counting = 8781.27646320 -8793.30651856
entropy T*S EENTRO = 0.03590987
eigenvalues EBANDS = -1201.06439904
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58399918 eV
energy without entropy = -58.61990905 energy(sigma->0) = -58.59596914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1115
total energy-change (2. order) :-0.1436528E-02 (-0.3738762E-02)
number of electron 76.0000033 magnetization
augmentation part 11.1589879 magnetization
Broyden mixing:
rms(total) = 0.74972E-01 rms(broyden)= 0.74181E-01
rms(prec ) = 0.10825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
2.7428 2.2839 1.4821 1.4821 0.9044 0.9044 0.8609 0.8609 0.5631 0.5631
0.3828 0.3828 0.4910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.21578081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.02615717
PAW double counting = 8775.09543350 -8787.13287133
entropy T*S EENTRO = 0.03088091
eigenvalues EBANDS = -1201.06420103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58543571 eV
energy without entropy = -58.61631662 energy(sigma->0) = -58.59572934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.4241781E-04 (-0.2819969E-02)
number of electron 76.0000032 magnetization
augmentation part 11.1416515 magnetization
Broyden mixing:
rms(total) = 0.38074E-01 rms(broyden)= 0.37090E-01
rms(prec ) = 0.53310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
3.6159 2.4917 2.2150 1.2960 0.8939 0.8939 0.9385 0.9385 0.5641 0.5641
0.6738 0.3826 0.3826 0.4849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.08390126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01636329
PAW double counting = 8774.32568837 -8786.35946625
entropy T*S EENTRO = 0.03391340
eigenvalues EBANDS = -1201.19302155
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58547813 eV
energy without entropy = -58.61939153 energy(sigma->0) = -58.59678259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2428709E-02 (-0.6054849E-03)
number of electron 76.0000032 magnetization
augmentation part 11.1498764 magnetization
Broyden mixing:
rms(total) = 0.15852E-01 rms(broyden)= 0.15522E-01
rms(prec ) = 0.22266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
4.0591 2.5480 2.2757 1.2093 1.2093 0.9137 0.9137 1.0348 0.5641 0.5641
0.8452 0.7713 0.3826 0.3826 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.07715207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01272091
PAW double counting = 8775.29032724 -8787.32802231
entropy T*S EENTRO = 0.03243034
eigenvalues EBANDS = -1201.19315683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58790683 eV
energy without entropy = -58.62033717 energy(sigma->0) = -58.59871695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.5715560E-03 (-0.2115645E-04)
number of electron 76.0000032 magnetization
augmentation part 11.1484559 magnetization
Broyden mixing:
rms(total) = 0.88200E-02 rms(broyden)= 0.88196E-02
rms(prec ) = 0.12461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
4.7189 2.5955 2.3180 1.6378 1.0756 1.0756 0.8981 0.8981 1.0693 0.5642
0.5642 0.7746 0.7746 0.3826 0.3826 0.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.11751880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01456035
PAW double counting = 8776.88472341 -8788.92469067
entropy T*S EENTRO = 0.03273094
eigenvalues EBANDS = -1201.15322951
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58847839 eV
energy without entropy = -58.62120933 energy(sigma->0) = -58.59938870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3132332E-03 (-0.9304710E-05)
number of electron 76.0000032 magnetization
augmentation part 11.1494645 magnetization
Broyden mixing:
rms(total) = 0.14234E-01 rms(broyden)= 0.14223E-01
rms(prec ) = 0.20453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
5.7691 2.9306 2.3271 2.3271 1.1520 1.1520 1.1522 0.9011 0.9011 0.5641
0.5641 0.3826 0.3826 0.8486 0.8486 0.4852 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.11644271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01375687
PAW double counting = 8778.43293944 -8790.47271258
entropy T*S EENTRO = 0.03264557
eigenvalues EBANDS = -1201.15392409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58879162 eV
energy without entropy = -58.62143719 energy(sigma->0) = -58.59967348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) :-0.7687946E-04 (-0.7284655E-04)
number of electron 76.0000032 magnetization
augmentation part 11.1466431 magnetization
Broyden mixing:
rms(total) = 0.41765E-02 rms(broyden)= 0.38573E-02
rms(prec ) = 0.55397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
6.4220 2.7334 2.7334 2.4823 1.2858 1.2858 1.1061 1.1061 0.9005 0.9005
0.5641 0.5641 0.8862 0.8862 0.3826 0.3826 0.7271 0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.12174444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01359796
PAW double counting = 8778.67880419 -8790.71807054
entropy T*S EENTRO = 0.03324867
eigenvalues EBANDS = -1201.14965023
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58886850 eV
energy without entropy = -58.62211717 energy(sigma->0) = -58.59995139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.1863991E-03 (-0.2731737E-05)
number of electron 76.0000032 magnetization
augmentation part 11.1470956 magnetization
Broyden mixing:
rms(total) = 0.11187E-02 rms(broyden)= 0.11175E-02
rms(prec ) = 0.15337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
7.1048 3.0143 2.4698 2.4698 1.7039 1.1175 1.1175 1.1371 1.1371 0.8990
0.8990 0.5641 0.5641 0.3826 0.3826 0.8705 0.8705 0.4852 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.12485294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01357588
PAW double counting = 8778.02735771 -8790.06634391
entropy T*S EENTRO = 0.03312073
eigenvalues EBANDS = -1201.14685826
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58905490 eV
energy without entropy = -58.62217563 energy(sigma->0) = -58.60009515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.3876093E-04 (-0.2717181E-06)
number of electron 76.0000032 magnetization
augmentation part 11.1470726 magnetization
Broyden mixing:
rms(total) = 0.12560E-02 rms(broyden)= 0.12554E-02
rms(prec ) = 0.17749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
7.5076 3.1485 2.5521 2.5521 2.1652 1.2637 1.2637 1.0913 1.0913 0.9011
0.9011 0.5641 0.5641 0.3826 0.3826 0.4852 0.9933 0.8720 0.8720 0.7159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.12445226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01339863
PAW double counting = 8777.91281535 -8789.95151941
entropy T*S EENTRO = 0.03312202
eigenvalues EBANDS = -1201.14740387
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58909366 eV
energy without entropy = -58.62221568 energy(sigma->0) = -58.60013434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1763985E-04 (-0.2724220E-06)
number of electron 76.0000032 magnetization
augmentation part 11.1469030 magnetization
Broyden mixing:
rms(total) = 0.21699E-02 rms(broyden)= 0.21676E-02
rms(prec ) = 0.31131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
7.7270 3.5861 2.8648 2.3579 2.3579 1.3649 1.2685 1.2685 1.0999 1.0999
0.8996 0.8996 0.5641 0.5641 0.3826 0.3826 0.4852 0.8735 0.8735 0.7228
0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.12925143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01358824
PAW double counting = 8777.85598841 -8789.89483778
entropy T*S EENTRO = 0.03315971
eigenvalues EBANDS = -1201.14270434
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58911130 eV
energy without entropy = -58.62227101 energy(sigma->0) = -58.60016454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.9695688E-05 (-0.7336237E-06)
number of electron 76.0000032 magnetization
augmentation part 11.1469030 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1895.94244210
-Hartree energ DENC = -7509.13083128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01361034
PAW double counting = 8777.76305337 -8789.80186914
entropy T*S EENTRO = 0.03309744
eigenvalues EBANDS = -1201.14112761
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.58912100 eV
energy without entropy = -58.62221844 energy(sigma->0) = -58.60015348
--------------------------------------------------------------------------------------------------------
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 -96.4303 2 -96.0489 3 -77.1076 4 -86.3232 5 -86.3081
6 -86.2634 7 -85.1136 8 -84.9674 9 -88.0014 10 -84.9088
11 -87.3498 12 -85.0514
E-fermi : -7.5631 XC(G=0): -2.1799 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5950 2.00000
2 -31.2756 2.00000
3 -31.0101 2.00000
4 -30.3007 2.00000
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6 -29.6021 2.00000
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44 1.0191 0.00000
45 1.3591 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -31.0116 2.00000
4 -30.3019 2.00000
5 -30.2711 2.00000
6 -29.6033 2.00000
7 -28.8524 2.00000
8 -28.8275 2.00000
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10 -21.3028 2.00000
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12 -14.8188 2.00000
13 -13.7334 2.00000
14 -13.4899 2.00000
15 -13.1368 2.00000
16 -12.7595 2.00000
17 -12.5590 2.00000
18 -12.4306 2.00000
19 -12.2998 2.00000
20 -11.4996 2.00000
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22 -11.2310 2.00000
23 -11.2049 2.00000
24 -11.1425 2.00000
25 -10.8500 2.00000
26 -10.5361 2.00000
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36 -8.2958 2.00000
37 -8.1871 2.00009
38 -7.7468 2.02901
39 -7.3799 -0.02816
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42 0.3026 0.00000
43 0.7928 0.00000
44 1.0597 0.00000
45 1.1333 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.5962 2.00000
2 -31.2770 2.00000
3 -31.0114 2.00000
4 -30.3019 2.00000
5 -30.2712 2.00000
6 -29.6032 2.00000
7 -28.8526 2.00000
8 -28.8277 2.00000
9 -27.3753 2.00000
10 -21.3028 2.00000
11 -15.2807 2.00000
12 -14.8183 2.00000
13 -13.7324 2.00000
14 -13.4903 2.00000
15 -13.1355 2.00000
16 -12.7618 2.00000
17 -12.5593 2.00000
18 -12.4297 2.00000
19 -12.3000 2.00000
20 -11.4921 2.00000
21 -11.3490 2.00000
22 -11.2298 2.00000
23 -11.2088 2.00000
24 -11.1399 2.00000
25 -10.8504 2.00000
26 -10.5368 2.00000
27 -10.5197 2.00000
28 -10.1408 2.00000
29 -10.0959 2.00000
30 -9.9611 2.00000
31 -9.8320 2.00000
32 -9.2836 2.00000
33 -9.0957 2.00000
34 -8.8655 2.00000
35 -8.8202 2.00000
36 -8.2954 2.00000
37 -8.1870 2.00009
38 -7.7463 2.02820
39 -7.3807 -0.02688
40 -2.3172 -0.00000
41 -1.0530 0.00000
42 -0.0439 0.00000
43 0.8139 0.00000
44 1.1044 0.00000
45 1.2776 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.5962 2.00000
2 -31.2771 2.00000
3 -31.0111 2.00000
4 -30.3021 2.00000
5 -30.2713 2.00000
6 -29.6035 2.00000
7 -28.8525 2.00000
8 -28.8274 2.00000
9 -27.3754 2.00000
10 -21.3028 2.00000
11 -15.2798 2.00000
12 -14.8189 2.00000
13 -13.7331 2.00000
14 -13.4901 2.00000
15 -13.1367 2.00000
16 -12.7596 2.00000
17 -12.5594 2.00000
18 -12.4307 2.00000
19 -12.3001 2.00000
20 -11.4994 2.00000
21 -11.3437 2.00000
22 -11.2308 2.00000
23 -11.2044 2.00000
24 -11.1425 2.00000
25 -10.8500 2.00000
26 -10.5363 2.00000
27 -10.5192 2.00000
28 -10.1428 2.00000
29 -10.0962 2.00000
30 -9.9607 2.00000
31 -9.8292 2.00000
32 -9.2844 2.00000
33 -9.0962 2.00000
34 -8.8639 2.00000
35 -8.8204 2.00000
36 -8.2956 2.00000
37 -8.1869 2.00009
38 -7.7470 2.02934
39 -7.3799 -0.02812
40 -2.3164 -0.00000
41 -1.1470 0.00000
42 0.3299 0.00000
43 0.5625 0.00000
44 1.0850 0.00000
45 1.3250 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.5962 2.00000
2 -31.2769 2.00000
3 -31.0111 2.00000
4 -30.3019 2.00000
5 -30.2712 2.00000
6 -29.6032 2.00000
7 -28.8525 2.00000
8 -28.8275 2.00000
9 -27.3754 2.00000
10 -21.3028 2.00000
11 -15.2806 2.00000
12 -14.8183 2.00000
13 -13.7327 2.00000
14 -13.4900 2.00000
15 -13.1355 2.00000
16 -12.7617 2.00000
17 -12.5593 2.00000
18 -12.4296 2.00000
19 -12.3002 2.00000
20 -11.4923 2.00000
21 -11.3491 2.00000
22 -11.2295 2.00000
23 -11.2089 2.00000
24 -11.1398 2.00000
25 -10.8502 2.00000
26 -10.5364 2.00000
27 -10.5199 2.00000
28 -10.1409 2.00000
29 -10.0959 2.00000
30 -9.9610 2.00000
31 -9.8315 2.00000
32 -9.2838 2.00000
33 -9.0956 2.00000
34 -8.8650 2.00000
35 -8.8198 2.00000
36 -8.2955 2.00000
37 -8.1868 2.00009
38 -7.7462 2.02799
39 -7.3811 -0.02624
40 -2.3215 -0.00000
41 -1.0327 0.00000
42 0.0112 0.00000
43 0.9261 0.00000
44 1.0299 0.00000
45 1.1917 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.5962 2.00000
2 -31.2769 2.00000
3 -31.0115 2.00000
4 -30.3019 2.00000
5 -30.2711 2.00000
6 -29.6034 2.00000
7 -28.8523 2.00000
8 -28.8276 2.00000
9 -27.3752 2.00000
10 -21.3028 2.00000
11 -15.2807 2.00000
12 -14.8183 2.00000
13 -13.7326 2.00000
14 -13.4900 2.00000
15 -13.1358 2.00000
16 -12.7616 2.00000
17 -12.5592 2.00000
18 -12.4296 2.00000
19 -12.2997 2.00000
20 -11.4925 2.00000
21 -11.3489 2.00000
22 -11.2297 2.00000
23 -11.2088 2.00000
24 -11.1399 2.00000
25 -10.8504 2.00000
26 -10.5365 2.00000
27 -10.5198 2.00000
28 -10.1407 2.00000
29 -10.0957 2.00000
30 -9.9610 2.00000
31 -9.8315 2.00000
32 -9.2841 2.00000
33 -9.0959 2.00000
34 -8.8651 2.00000
35 -8.8200 2.00000
36 -8.2951 2.00000
37 -8.1868 2.00009
38 -7.7462 2.02806
39 -7.3802 -0.02757
40 -2.3171 -0.00000
41 -1.0312 0.00000
42 0.0194 0.00000
43 0.7249 0.00000
44 0.9790 0.00000
45 1.1860 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.5962 2.00000
2 -31.2769 2.00000
3 -31.0113 2.00000
4 -30.3016 2.00000
5 -30.2713 2.00000
6 -29.6034 2.00000
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8 -28.8273 2.00000
9 -27.3754 2.00000
10 -21.3028 2.00000
11 -15.2799 2.00000
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13 -13.7332 2.00000
14 -13.4899 2.00000
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24 -11.1427 2.00000
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26 -10.5363 2.00000
27 -10.5190 2.00000
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29 -10.0959 2.00000
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31 -9.8293 2.00000
32 -9.2841 2.00000
33 -9.0964 2.00000
34 -8.8641 2.00000
35 -8.8205 2.00000
36 -8.2956 2.00000
37 -8.1869 2.00009
38 -7.7466 2.02870
39 -7.3800 -0.02802
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41 -1.1250 0.00000
42 0.3505 0.00000
43 0.6796 0.00000
44 1.0199 0.00000
45 1.3160 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.5952 2.00000
2 -31.2760 2.00000
3 -31.0105 2.00000
4 -30.3007 2.00000
5 -30.2700 2.00000
6 -29.6024 2.00000
7 -28.8513 2.00000
8 -28.8263 2.00000
9 -27.3739 2.00000
10 -21.3025 2.00000
11 -15.2802 2.00000
12 -14.8178 2.00000
13 -13.7318 2.00000
14 -13.4894 2.00000
15 -13.1346 2.00000
16 -12.7610 2.00000
17 -12.5583 2.00000
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20 -11.4916 2.00000
21 -11.3480 2.00000
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25 -10.8493 2.00000
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28 -10.1400 2.00000
29 -10.0944 2.00000
30 -9.9601 2.00000
31 -9.8306 2.00000
32 -9.2828 2.00000
33 -9.0947 2.00000
34 -8.8641 2.00000
35 -8.8187 2.00000
36 -8.2937 2.00000
37 -8.1851 2.00010
38 -7.7451 2.02626
39 -7.3790 -0.02964
40 -2.3189 -0.00000
41 -1.0129 0.00000
42 0.0660 0.00000
43 0.8125 0.00000
44 1.0537 0.00000
45 1.1758 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
19.935 27.822 -0.003 -0.001 0.005 -0.005 -0.002 0.010
27.822 38.835 -0.004 -0.002 0.008 -0.007 -0.003 0.014
-0.003 -0.004 4.391 -0.000 0.001 8.194 -0.001 0.001
-0.001 -0.002 -0.000 4.394 -0.000 -0.001 8.199 -0.000
0.005 0.008 0.001 -0.000 4.395 0.001 -0.000 8.201
-0.005 -0.007 8.194 -0.001 0.001 15.300 -0.001 0.003
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0.010 0.014 0.001 -0.000 8.201 0.003 -0.001 15.313
total augmentation occupancy for first ion, spin component: 1
13.224 -7.179 1.493 0.173 -0.726 -0.648 -0.073 0.315
-7.179 4.119 -0.998 -0.113 0.466 0.417 0.046 -0.196
1.493 -0.998 5.542 -0.245 0.752 -1.792 0.104 -0.322
0.173 -0.113 -0.245 6.366 0.013 0.104 -2.184 -0.005
-0.726 0.466 0.752 0.013 6.275 -0.321 -0.005 -2.147
-0.648 0.417 -1.792 0.104 -0.321 0.609 -0.043 0.135
-0.073 0.046 0.104 -2.184 -0.005 -0.043 0.785 0.002
0.315 -0.196 -0.322 -0.005 -2.147 0.135 0.002 0.769
------------------------ 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 630.76850 2693.02084 -1427.85175 -159.51387 30.29859 -346.82763
Hartree 2368.20774 4475.97086 664.95397 -153.27959 47.13386 -245.67175
E(xc) -407.07787 -407.61662 -408.19318 0.16108 -0.00216 -0.37443
Local -4055.82141 -8282.27188 -335.40735 313.75794 -88.38806 591.11894
n-local -302.87249 -309.74115 -306.43895 -1.91420 -2.12828 1.61671
augment 146.59031 154.37613 151.60318 0.83757 2.24300 -1.09495
Kinetic 1593.32009 1641.62956 1630.53400 -1.93006 11.32874 1.05795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8064949 -14.5536168 -10.7214568 -1.8811336 0.4856857 -0.1751601
in kB -10.9052118 -23.3174748 -17.1776750 -3.0139095 0.7781546 -0.2806376
external PRESSURE = -17.1334539 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
-----------------------------------------------------------------------------------------------
0.252E+02 -.314E+02 -.819E+01 -.273E+02 0.333E+02 0.861E+01 0.157E+01 -.161E+01 -.248E+00 -.134E-02 0.331E-02 0.147E-03
0.338E+02 -.788E-01 -.245E+02 -.402E+02 -.767E+01 0.255E+02 0.516E+01 0.686E+01 -.459E+00 0.236E-02 -.386E-02 -.158E-02
0.818E+02 -.632E+01 -.554E+02 -.977E+02 -.794E+01 0.635E+02 0.159E+02 0.142E+02 -.794E+01 0.183E-03 -.411E-02 -.827E-03
0.276E+02 -.221E+03 0.341E+03 -.242E+02 0.249E+03 -.384E+03 -.334E+01 -.286E+02 0.429E+02 -.276E-03 0.420E-02 -.199E-02
-.147E+03 -.219E+03 -.311E+03 0.172E+03 0.248E+03 0.346E+03 -.245E+02 -.289E+02 -.351E+02 0.668E-03 0.437E-02 0.179E-02
0.392E+03 -.852E+02 -.111E+03 -.442E+03 0.790E+02 0.125E+03 0.498E+02 0.612E+01 -.138E+02 -.323E-02 0.152E-02 0.658E-03
0.362E+03 0.737E+01 -.239E+03 -.398E+03 0.510E+01 0.262E+03 0.363E+02 -.121E+02 -.238E+02 -.218E-02 -.389E-02 0.250E-03
-.244E+02 0.290E+03 -.318E+03 0.349E+02 -.326E+03 0.347E+03 -.102E+02 0.366E+02 -.292E+02 0.412E-02 -.879E-03 -.252E-02
-.454E+03 -.168E+03 0.849E+02 0.500E+03 0.178E+03 -.967E+02 -.456E+02 -.997E+01 0.119E+02 0.976E-02 -.169E-02 -.327E-02
0.273E+03 0.198E+03 0.338E+03 -.295E+03 -.219E+03 -.373E+03 0.213E+02 0.217E+02 0.349E+02 0.255E-02 -.163E-02 -.564E-03
-.172E+03 0.361E+02 0.358E+03 0.197E+03 -.308E+02 -.385E+03 -.237E+02 -.533E+01 0.267E+02 0.101E-01 -.109E-01 0.287E-02
-.414E+03 0.195E+03 -.575E+02 0.422E+03 -.201E+03 0.614E+02 -.791E+01 0.530E+01 -.388E+01 -.215E-02 0.123E-03 -.273E-02
-----------------------------------------------------------------------------------------------
-.147E+02 -.426E+01 -.211E+01 0.000E+00 -.568E-13 -.426E-13 0.147E+02 0.429E+01 0.212E+01 0.206E-01 -.135E-01 -.777E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.08143 7.56285 5.38377 -0.580246 0.299653 0.176540
3.21900 3.95215 5.19704 -1.313349 -0.891961 0.473997
3.76842 5.90983 5.23532 -0.033596 -0.024103 0.183110
3.19297 8.39075 4.05285 0.077358 -0.201651 -0.459349
3.84958 8.40171 6.47280 0.224469 -0.279594 0.282545
1.57851 7.37856 5.79274 -0.319522 -0.056599 0.071950
1.94209 4.51202 6.03708 0.265565 0.367730 -0.303448
3.61253 2.74941 6.19940 0.294729 0.862216 -0.310527
5.06756 6.32099 4.89590 0.218226 -0.310269 0.091280
2.46019 3.24618 3.95051 -0.190570 0.526893 0.227830
4.58709 4.07400 4.20599 0.645882 -0.048522 -0.446330
5.88468 3.22908 5.04929 0.711054 -0.243793 0.012402
-----------------------------------------------------------------------------------
total drift: 0.015521 0.011691 0.000194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.5891209988 eV
energy without entropy= -58.6222184428 energy(sigma->0) = -58.60015348
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.958 0.514 2.101
2 0.588 0.870 0.478 1.936
3 1.039 1.910 0.023 2.972
4 1.476 3.749 0.006 5.232
5 1.476 3.747 0.006 5.229
6 1.476 3.750 0.007 5.233
7 1.476 3.741 0.005 5.222
8 1.475 3.741 0.006 5.222
9 1.497 3.628 0.012 5.138
10 1.475 3.743 0.005 5.224
11 1.499 3.648 0.007 5.153
12 1.507 3.534 0.002 5.043
--------------------------------------------------
tot 15.61 37.02 1.07 53.71
total amount of memory used by VASP MPI-rank0 241662. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1614. 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): 204.460
User time (sec): 203.352
System time (sec): 1.108
Elapsed time (sec): 204.799
Maximum memory used (kb): 917324.
Average memory used (kb): N/A
Minor page faults: 193292
Major page faults: 0
Voluntary context switches: 5963