iterations/neb0_image09_iter282_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 09:40:06
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.473 0.211 0.495- 5 1.64 6 1.64
2 0.572 0.449 0.412- 6 1.64 8 1.64
3 0.323 0.352 0.672- 7 1.64 5 1.65
4 0.373 0.583 0.540- 7 1.64 8 1.65
5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.100 0.677- 5 1.48
10 0.219 0.208 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.568 0.795- 7 1.49
15 0.313 0.920 0.438- 18 0.76
16 0.479 0.669 0.327- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.275 0.859 0.462- 15 0.76
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)
0.472644580 0.210705690 0.494976420
0.571604700 0.449146670 0.411711990
0.322567320 0.351874910 0.671506170
0.373480580 0.582783110 0.539605440
0.333374400 0.214201390 0.582047220
0.606743840 0.292972220 0.447519840
0.300475640 0.514837880 0.669977750
0.512474060 0.596877650 0.452534760
0.334071330 0.100083250 0.676660620
0.219038830 0.208299770 0.486935620
0.658066630 0.229156850 0.323852400
0.707357180 0.289827400 0.557327840
0.155316230 0.545980430 0.660458990
0.360943360 0.568372060 0.794892150
0.312981000 0.919767960 0.438115280
0.479159350 0.669317960 0.327474440
0.614760600 0.669296780 0.533112060
0.275026600 0.859015920 0.462348670
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 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 = 4 4 10
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 = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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)
0.47264458 0.21070569 0.49497642
0.57160470 0.44914667 0.41171199
0.32256732 0.35187491 0.67150617
0.37348058 0.58278311 0.53960544
0.33337440 0.21420139 0.58204722
0.60674384 0.29297222 0.44751984
0.30047564 0.51483788 0.66997775
0.51247406 0.59687765 0.45253476
0.33407133 0.10008325 0.67666062
0.21903883 0.20829977 0.48693562
0.65806663 0.22915685 0.32385240
0.70735718 0.28982740 0.55732784
0.15531623 0.54598043 0.66045899
0.36094336 0.56837206 0.79489215
0.31298100 0.91976796 0.43811528
0.47915935 0.66931796 0.32747444
0.61476060 0.66929678 0.53311206
0.27502660 0.85901592 0.46234867
position of ions in cartesian coordinates (Angst):
4.72644580 2.10705690 4.94976420
5.71604700 4.49146670 4.11711990
3.22567320 3.51874910 6.71506170
3.73480580 5.82783110 5.39605440
3.33374400 2.14201390 5.82047220
6.06743840 2.92972220 4.47519840
3.00475640 5.14837880 6.69977750
5.12474060 5.96877650 4.52534760
3.34071330 1.00083250 6.76660620
2.19038830 2.08299770 4.86935620
6.58066630 2.29156850 3.23852400
7.07357180 2.89827400 5.57327840
1.55316230 5.45980430 6.60458990
3.60943360 5.68372060 7.94892150
3.12981000 9.19767960 4.38115280
4.79159350 6.69317960 3.27474440
6.14760600 6.69296780 5.33112060
2.75026600 8.59015920 4.62348670
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4063 (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 : 624
total energy-change (2. order) : 0.3740753E+03 (-0.1428126E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2858.42027217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04953227
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02087413
eigenvalues EBANDS = -267.39614838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.07526370 eV
energy without entropy = 374.05438957 energy(sigma->0) = 374.06830566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3707539E+03 (-0.3581178E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2858.42027217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04953227
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146449
eigenvalues EBANDS = -638.13065491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32134754 eV
energy without entropy = 3.31988304 energy(sigma->0) = 3.32085937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000619E+03 (-0.9973713E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2858.42027217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04953227
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01407158
eigenvalues EBANDS = -738.20515143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74054190 eV
energy without entropy = -96.75461348 energy(sigma->0) = -96.74523242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4534475E+01 (-0.4523641E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2858.42027217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04953227
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01718063
eigenvalues EBANDS = -742.74273592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27501734 eV
energy without entropy = -101.29219797 energy(sigma->0) = -101.28074422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8914683E-01 (-0.8910931E-01)
number of electron 50.0000097 magnetization
augmentation part 2.7030840 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2858.42027217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04953227
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685847
eigenvalues EBANDS = -742.83156060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36416418 eV
energy without entropy = -101.38102265 energy(sigma->0) = -101.36978367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8683008E+01 (-0.3099272E+01)
number of electron 50.0000082 magnetization
augmentation part 2.1340236 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2960.49434329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89758788
PAW double counting = 3158.90436562 -3097.30149980
entropy T*S EENTRO = 0.01751084
eigenvalues EBANDS = -637.43638852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68115620 eV
energy without entropy = -92.69866705 energy(sigma->0) = -92.68699315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8699522E+00 (-0.1712746E+00)
number of electron 50.0000080 magnetization
augmentation part 2.0482349 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1144 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -2986.85232175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08348870
PAW double counting = 4877.63710195 -4816.16078681
entropy T*S EENTRO = 0.01532087
eigenvalues EBANDS = -612.26561804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81120403 eV
energy without entropy = -91.82652490 energy(sigma->0) = -91.81631098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3756188E+00 (-0.5462289E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0669095 magnetization
Broyden mixing:
rms(total) = 0.16199E+00 rms(broyden)= 0.16198E+00
rms(prec ) = 0.22068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1919 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3002.44253018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39153129
PAW double counting = 5651.49357141 -5590.03060140
entropy T*S EENTRO = 0.01398942
eigenvalues EBANDS = -597.59315685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43558525 eV
energy without entropy = -91.44957468 energy(sigma->0) = -91.44024839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8064003E-01 (-0.1306408E-01)
number of electron 50.0000081 magnetization
augmentation part 2.0691600 magnetization
Broyden mixing:
rms(total) = 0.42089E-01 rms(broyden)= 0.42069E-01
rms(prec ) = 0.84678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.4376 1.0974 1.0974 1.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3018.11007254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39371685
PAW double counting = 5949.96866475 -5888.55912667
entropy T*S EENTRO = 0.01396568
eigenvalues EBANDS = -582.79370437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35494522 eV
energy without entropy = -91.36891090 energy(sigma->0) = -91.35960045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8211250E-02 (-0.4448846E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0584849 magnetization
Broyden mixing:
rms(total) = 0.30187E-01 rms(broyden)= 0.30176E-01
rms(prec ) = 0.52819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4888 2.4888 0.9489 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3027.93433758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78228955
PAW double counting = 5964.37655335 -5902.98211466
entropy T*S EENTRO = 0.01426686
eigenvalues EBANDS = -573.33500254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34673397 eV
energy without entropy = -91.36100083 energy(sigma->0) = -91.35148959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4739007E-02 (-0.1308381E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0660481 magnetization
Broyden mixing:
rms(total) = 0.14407E-01 rms(broyden)= 0.14399E-01
rms(prec ) = 0.29564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
2.8262 1.9778 1.9778 0.9403 1.1495 1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3029.09412175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68562659
PAW double counting = 5883.12106148 -5821.67894551
entropy T*S EENTRO = 0.01420119
eigenvalues EBANDS = -572.13090604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35147298 eV
energy without entropy = -91.36567417 energy(sigma->0) = -91.35620671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3009788E-02 (-0.2789177E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0663307 magnetization
Broyden mixing:
rms(total) = 0.11240E-01 rms(broyden)= 0.11239E-01
rms(prec ) = 0.19140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
3.7210 2.5247 2.1210 1.1580 1.1580 0.9440 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3032.11100250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78676793
PAW double counting = 5901.33929478 -5839.89466980
entropy T*S EENTRO = 0.01418724
eigenvalues EBANDS = -569.22067149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35448277 eV
energy without entropy = -91.36867001 energy(sigma->0) = -91.35921185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3749091E-02 (-0.2248947E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0628010 magnetization
Broyden mixing:
rms(total) = 0.48247E-02 rms(broyden)= 0.48193E-02
rms(prec ) = 0.88092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
4.6377 2.5643 2.2078 1.6187 1.1456 1.1456 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3033.93481437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81512127
PAW double counting = 5906.47618307 -5845.03523873
entropy T*S EENTRO = 0.01423256
eigenvalues EBANDS = -567.42532672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35823186 eV
energy without entropy = -91.37246441 energy(sigma->0) = -91.36297604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3316952E-02 (-0.6017952E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0637594 magnetization
Broyden mixing:
rms(total) = 0.24244E-02 rms(broyden)= 0.24229E-02
rms(prec ) = 0.44708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
5.7342 2.7157 2.3342 1.7340 1.1015 1.1015 0.9286 1.0392 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.25653134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80539499
PAW double counting = 5906.47426805 -5845.03157877
entropy T*S EENTRO = 0.01423131
eigenvalues EBANDS = -567.09894411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36154881 eV
energy without entropy = -91.37578012 energy(sigma->0) = -91.36629258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1342286E-02 (-0.1129623E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0634270 magnetization
Broyden mixing:
rms(total) = 0.21091E-02 rms(broyden)= 0.21088E-02
rms(prec ) = 0.33381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
6.2453 2.7686 2.1560 2.1560 1.1615 1.1615 0.9506 0.9506 1.2706 1.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.42559607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80924789
PAW double counting = 5907.61974150 -5846.17882265
entropy T*S EENTRO = 0.01423171
eigenvalues EBANDS = -566.93330454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36289110 eV
energy without entropy = -91.37712281 energy(sigma->0) = -91.36763500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1228079E-02 (-0.2172088E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0640230 magnetization
Broyden mixing:
rms(total) = 0.15493E-02 rms(broyden)= 0.15480E-02
rms(prec ) = 0.21747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
6.8715 3.2432 2.5317 2.0195 1.2824 1.1559 1.1559 0.9413 0.9413 1.0283
1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.30985861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79892679
PAW double counting = 5902.42890579 -5840.98593226
entropy T*S EENTRO = 0.01421943
eigenvalues EBANDS = -567.04199138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36411917 eV
energy without entropy = -91.37833860 energy(sigma->0) = -91.36885898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1745276E-03 (-0.1740813E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0640005 magnetization
Broyden mixing:
rms(total) = 0.11438E-02 rms(broyden)= 0.11437E-02
rms(prec ) = 0.15427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0300
7.0842 3.3798 2.5525 2.0817 1.5884 1.3029 1.3029 1.1486 1.1486 0.9535
0.9535 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.33946019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80029283
PAW double counting = 5903.87179979 -5842.42931127
entropy T*S EENTRO = 0.01422245
eigenvalues EBANDS = -567.01344839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36429370 eV
energy without entropy = -91.37851615 energy(sigma->0) = -91.36903452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2344728E-03 (-0.8844745E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0638692 magnetization
Broyden mixing:
rms(total) = 0.13470E-02 rms(broyden)= 0.13459E-02
rms(prec ) = 0.17411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0506
7.3664 4.1476 2.5115 2.5115 1.8210 1.1437 1.1437 1.0703 1.0703 0.9380
0.9380 0.9980 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.31554303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79960522
PAW double counting = 5903.86069071 -5842.41816254
entropy T*S EENTRO = 0.01422909
eigenvalues EBANDS = -567.03695869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36452818 eV
energy without entropy = -91.37875727 energy(sigma->0) = -91.36927121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5429571E-04 (-0.2000986E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0638476 magnetization
Broyden mixing:
rms(total) = 0.40939E-03 rms(broyden)= 0.40907E-03
rms(prec ) = 0.52995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0059
7.5634 4.3413 2.5600 2.5600 1.8639 0.9913 0.9913 1.1583 1.1583 1.0764
1.0764 0.9102 0.9102 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.30225956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79908333
PAW double counting = 5903.70725208 -5842.26466597
entropy T*S EENTRO = 0.01422456
eigenvalues EBANDS = -567.04982797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36458247 eV
energy without entropy = -91.37880703 energy(sigma->0) = -91.36932399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2754518E-04 (-0.7937853E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0637753 magnetization
Broyden mixing:
rms(total) = 0.15610E-03 rms(broyden)= 0.15547E-03
rms(prec ) = 0.23540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
7.7818 4.6172 2.7955 2.4959 1.8511 0.9504 0.9504 1.3610 1.2348 1.2348
1.1625 1.1625 0.9471 0.9471 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.31144409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79970339
PAW double counting = 5904.13160703 -5842.68919114
entropy T*S EENTRO = 0.01422486
eigenvalues EBANDS = -567.04112114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36461002 eV
energy without entropy = -91.37883488 energy(sigma->0) = -91.36935164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2361340E-04 (-0.3790930E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0637463 magnetization
Broyden mixing:
rms(total) = 0.25702E-03 rms(broyden)= 0.25691E-03
rms(prec ) = 0.33163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0410
7.9426 4.9234 2.9834 2.6449 2.1307 1.9223 0.9601 0.9601 1.1568 1.1568
1.1118 1.1118 0.9251 0.9251 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.31636114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80004103
PAW double counting = 5904.34071987 -5842.89839544
entropy T*S EENTRO = 0.01422440
eigenvalues EBANDS = -567.03647342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36463363 eV
energy without entropy = -91.37885803 energy(sigma->0) = -91.36937510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4602411E-05 (-0.7994483E-07)
number of electron 50.0000080 magnetization
augmentation part 2.0637463 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.09645987
-Hartree energ DENC = -3034.31408011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79990697
PAW double counting = 5904.37345318 -5842.93111661
entropy T*S EENTRO = 0.01422443
eigenvalues EBANDS = -567.03863716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36463823 eV
energy without entropy = -91.37886267 energy(sigma->0) = -91.36937971
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7104 2 -79.7309 3 -79.7273 4 -79.7534 5 -93.1426
6 -93.1425 7 -93.1611 8 -93.1656 9 -39.6870 10 -39.6641
11 -39.6731 12 -39.6431 13 -39.7009 14 -39.6792 15 -40.3799
16 -39.6850 17 -39.6746 18 -40.3801
E-fermi : -5.7059 XC(G=0): -2.6036 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.8131 2.00000
3 -23.7951 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.766 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.766 20.574 0.052 0.024 -0.003 -0.065 -0.031 0.004
-0.041 0.052 -10.251 0.011 -0.036 12.664 -0.015 0.048
-0.019 0.024 0.011 -10.255 0.064 -0.015 12.669 -0.085
0.002 -0.003 -0.036 0.064 -10.352 0.048 -0.085 12.798
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0.024 -0.031 -0.015 12.669 -0.085 0.020 -15.570 0.114
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.142 0.066 -0.009 0.058 0.027 -0.004
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0.142 0.132 2.260 -0.027 0.070 0.277 -0.016 0.049
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-0.004 -0.002 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 145.60108 1261.41677 -339.92349 -44.19167 -35.73006 -722.18169
Hartree 838.38348 1699.15596 496.76746 -37.30427 -23.37213 -467.02370
E(xc) -204.54915 -203.90327 -204.88882 0.05198 -0.05886 -0.63858
Local -1562.32371 -3516.03332 -748.83893 83.63742 56.54259 1164.45986
n-local 14.96862 13.67959 15.52861 -0.36538 0.03263 0.86311
augment 7.61425 6.95693 8.02386 0.00833 0.05467 0.78155
Kinetic 749.65208 728.25844 762.91079 -1.86233 2.53536 23.62125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1202912 -2.9358519 -2.8874754 -0.0259333 0.0041995 -0.1181971
in kB -4.9992598 -4.7037554 -4.6262476 -0.0415497 0.0067284 -0.1893727
external PRESSURE = -4.7764209 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.185E+03 0.577E+02 0.358E+02 -.201E+03 -.656E+02 -.102E+01 0.167E+02 0.785E+01 0.770E-04 0.230E-03 0.276E-03
-.133E+03 -.441E+02 0.149E+03 0.137E+03 0.459E+02 -.164E+03 -.472E+01 -.167E+01 0.155E+02 0.219E-03 0.674E-04 -.542E-03
0.852E+02 0.538E+02 -.183E+03 -.830E+02 -.589E+02 0.201E+03 -.225E+01 0.515E+01 -.180E+02 0.198E-04 -.175E-03 0.758E-03
0.918E+02 -.160E+03 0.226E+02 -.105E+03 0.170E+03 -.315E+02 0.129E+02 -.106E+02 0.883E+01 0.537E-04 0.140E-03 0.695E-04
0.114E+03 0.138E+03 -.207E+02 -.117E+03 -.140E+03 0.207E+02 0.257E+01 0.240E+01 0.238E-01 -.545E-03 0.544E-03 0.845E-03
-.165E+03 0.812E+02 0.418E+02 0.168E+03 -.825E+02 -.419E+02 -.338E+01 0.129E+01 0.102E+00 0.319E-03 0.106E-02 -.393E-03
0.106E+03 -.906E+02 -.132E+03 -.107E+03 0.924E+02 0.134E+03 0.147E+01 -.183E+01 -.223E+01 0.137E-03 -.627E-03 0.164E-03
-.777E+02 -.152E+03 0.621E+02 0.793E+02 0.156E+03 -.628E+02 -.159E+01 -.318E+01 0.759E+00 0.242E-03 -.639E-03 -.225E-03
0.932E+01 0.401E+02 -.326E+02 -.931E+01 -.427E+02 0.347E+02 -.186E-01 0.248E+01 -.206E+01 -.409E-04 -.997E-05 0.749E-04
0.451E+02 0.156E+02 0.267E+02 -.475E+02 -.157E+02 -.288E+02 0.243E+01 0.130E+00 0.203E+01 -.486E-04 0.199E-04 0.362E-04
-.286E+02 0.248E+02 0.408E+02 0.297E+02 -.262E+02 -.435E+02 -.111E+01 0.138E+01 0.269E+01 0.273E-04 0.376E-04 -.693E-04
-.453E+02 0.100E+02 -.279E+02 0.474E+02 -.101E+02 0.302E+02 -.213E+01 0.714E-01 -.232E+01 0.294E-04 0.632E-04 0.232E-04
0.504E+02 -.168E+02 -.986E+01 -.535E+02 0.175E+02 0.965E+01 0.311E+01 -.669E+00 0.204E+00 -.114E-04 -.299E-04 0.614E-04
-.718E+01 -.233E+02 -.490E+02 0.847E+01 0.245E+02 0.517E+02 -.129E+01 -.114E+01 -.268E+01 0.918E-05 -.140E-04 0.499E-04
-.252E+00 -.130E+02 0.157E+02 0.266E+01 0.168E+02 -.173E+02 -.250E+01 -.398E+01 0.161E+01 0.137E-04 -.389E-04 0.228E-04
0.196E+01 -.310E+02 0.440E+02 -.269E+01 0.326E+02 -.467E+02 0.733E+00 -.158E+01 0.272E+01 0.352E-04 -.251E-05 -.455E-04
-.386E+02 -.333E+02 -.178E+02 0.407E+02 0.349E+02 0.196E+02 -.217E+01 -.154E+01 -.170E+01 -.103E-04 -.142E-04 -.731E-05
0.227E+02 0.904E+01 0.683E+00 -.251E+02 -.129E+02 0.853E+00 0.250E+01 0.401E+01 -.159E+01 0.462E-04 0.149E-04 0.176E-04
-----------------------------------------------------------------------------------------------
-.358E+01 -.743E+01 -.118E+02 -.107E-12 -.110E-12 0.278E-13 0.356E+01 0.743E+01 0.118E+02 0.572E-03 0.630E-03 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72645 2.10706 4.94976 0.009750 0.029306 -0.000963
5.71605 4.49147 4.11712 -0.051619 0.088161 0.005437
3.22567 3.51875 6.71506 0.010224 0.024440 -0.007216
3.73481 5.82783 5.39605 0.066027 0.016148 -0.073323
3.33374 2.14201 5.82047 -0.021164 0.048617 0.029297
6.06744 2.92972 4.47520 0.021644 -0.024024 -0.017313
3.00476 5.14838 6.69978 -0.038690 -0.032709 0.079179
5.12474 5.96878 4.52535 0.003135 -0.034676 -0.019109
3.34071 1.00083 6.76661 -0.002331 -0.034090 0.013534
2.19039 2.08300 4.86936 -0.011607 -0.027062 -0.012164
6.58067 2.29157 3.23852 -0.002107 -0.027448 -0.009689
7.07357 2.89827 5.57328 0.003570 -0.002386 0.018656
1.55316 5.45980 6.60459 0.015001 -0.010199 -0.007262
3.60943 5.68372 7.94892 -0.005995 -0.001129 0.007180
3.12981 9.19768 4.38115 -0.085024 -0.131333 0.035553
4.79159 6.69318 3.27474 0.008864 -0.006561 -0.011833
6.14761 6.69297 5.33112 -0.006380 -0.009312 0.022338
2.75027 8.59016 4.62349 0.086703 0.134257 -0.052303
-----------------------------------------------------------------------------------
total drift: -0.023806 -0.000002 0.006910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646382322 eV
energy without entropy= -91.3788626652 energy(sigma->0) = -91.36937971
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.216
2 1.234 2.979 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.308 1.936
7 0.673 0.957 0.307 1.936
8 0.672 0.954 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.830
User time (sec): 158.006
System time (sec): 0.824
Elapsed time (sec): 158.986
Maximum memory used (kb): 892568.
Average memory used (kb): N/A
Minor page faults: 143134
Major page faults: 0
Voluntary context switches: 2411