iterations/neb0_image08_iter244_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 07:53:38
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 0.224 0.494- 5 1.64 6 1.64
2 0.592 0.456 0.421- 6 1.64 8 1.64
3 0.314 0.350 0.674- 7 1.64 5 1.65
4 0.372 0.571 0.531- 8 1.64 7 1.64
5 0.332 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.296 0.452- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.514 0.667- 13 1.48 14 1.48 3 1.64 4 1.64
8 0.511 0.596 0.447- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.332 0.098 0.663- 5 1.48
10 0.220 0.213 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.710 0.282 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.48
14 0.366 0.568 0.788- 7 1.48
15 0.311 0.912 0.475- 18 0.74
16 0.472 0.653 0.316- 8 1.48
17 0.598 0.687 0.526- 8 1.48
18 0.272 0.850 0.470- 15 0.74
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)
0.472578530 0.224265260 0.493681190
0.591510330 0.455560740 0.421341800
0.314051120 0.350097430 0.674318450
0.372077820 0.571420110 0.530818590
0.331631070 0.218544480 0.576921810
0.613840310 0.296334610 0.452245480
0.300292000 0.513713810 0.667016370
0.511135070 0.596054790 0.446829440
0.332373880 0.098018710 0.663300420
0.220190890 0.213125600 0.478257060
0.662998430 0.230614050 0.328896920
0.710396040 0.281767510 0.564222110
0.157477390 0.552722270 0.658714430
0.366246050 0.568462700 0.788275760
0.311009150 0.912238300 0.474580500
0.472405630 0.652902280 0.315814170
0.597928380 0.686968660 0.525899170
0.271944160 0.849706570 0.469924060
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)
0.47257853 0.22426526 0.49368119
0.59151033 0.45556074 0.42134180
0.31405112 0.35009743 0.67431845
0.37207782 0.57142011 0.53081859
0.33163107 0.21854448 0.57692181
0.61384031 0.29633461 0.45224548
0.30029200 0.51371381 0.66701637
0.51113507 0.59605479 0.44682944
0.33237388 0.09801871 0.66330042
0.22019089 0.21312560 0.47825706
0.66299843 0.23061405 0.32889692
0.71039604 0.28176751 0.56422211
0.15747739 0.55272227 0.65871443
0.36624605 0.56846270 0.78827576
0.31100915 0.91223830 0.47458050
0.47240563 0.65290228 0.31581417
0.59792838 0.68696866 0.52589917
0.27194416 0.84970657 0.46992406
position of ions in cartesian coordinates (Angst):
4.72578530 2.24265260 4.93681190
5.91510330 4.55560740 4.21341800
3.14051120 3.50097430 6.74318450
3.72077820 5.71420110 5.30818590
3.31631070 2.18544480 5.76921810
6.13840310 2.96334610 4.52245480
3.00292000 5.13713810 6.67016370
5.11135070 5.96054790 4.46829440
3.32373880 0.98018710 6.63300420
2.20190890 2.13125600 4.78257060
6.62998430 2.30614050 3.28896920
7.10396040 2.81767510 5.64222110
1.57477390 5.52722270 6.58714430
3.66246050 5.68462700 7.88275760
3.11009150 9.12238300 4.74580500
4.72405630 6.52902280 3.15814170
5.97928380 6.86968660 5.25899170
2.71944160 8.49706570 4.69924060
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1351
Maximum index for augmentation-charges 4066 (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) : 0.3747653E+03 (-0.1428916E+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 = 1078.50997338
-Hartree energ DENC = -2868.35966112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13171610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00546649
eigenvalues EBANDS = -268.24699239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.76532045 eV
energy without entropy = 374.75985396 energy(sigma->0) = 374.76349829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709869E+03 (-0.3585258E+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 = 1078.50997338
-Hartree energ DENC = -2868.35966112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13171610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00204862
eigenvalues EBANDS = -639.23044986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77844511 eV
energy without entropy = 3.77639650 energy(sigma->0) = 3.77776224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1006072E+03 (-0.1002873E+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 = 1078.50997338
-Hartree energ DENC = -2868.35966112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13171610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01486609
eigenvalues EBANDS = -739.85048309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82877065 eV
energy without entropy = -96.84363674 energy(sigma->0) = -96.83372601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4498851E+01 (-0.4486449E+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 = 1078.50997338
-Hartree energ DENC = -2868.35966112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13171610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01770563
eigenvalues EBANDS = -744.35217369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32762171 eV
energy without entropy = -101.34532734 energy(sigma->0) = -101.33352359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8655578E-01 (-0.8650726E-01)
number of electron 50.0000006 magnetization
augmentation part 2.7060037 magnetization
Broyden mixing:
rms(total) = 0.22835E+01 rms(broyden)= 0.22826E+01
rms(prec ) = 0.27869E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -2868.35966112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13171610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735773
eigenvalues EBANDS = -744.43838157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.41417748 eV
energy without entropy = -101.43153521 energy(sigma->0) = -101.41996339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8735674E+01 (-0.3096771E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1380819 magnetization
Broyden mixing:
rms(total) = 0.11957E+01 rms(broyden)= 0.11953E+01
rms(prec ) = 0.13287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -2970.63524624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00036549
PAW double counting = 3171.65032499 -3110.05642258
entropy T*S EENTRO = 0.02015839
eigenvalues EBANDS = -638.80280839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67850375 eV
energy without entropy = -92.69866214 energy(sigma->0) = -92.68522322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8864405E+00 (-0.1738626E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0515870 magnetization
Broyden mixing:
rms(total) = 0.48011E+00 rms(broyden)= 0.48004E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1136 1.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -2997.47032010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22025255
PAW double counting = 4914.64670984 -4853.18772602
entropy T*S EENTRO = 0.01701832
eigenvalues EBANDS = -613.16312240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79206324 eV
energy without entropy = -91.80908156 energy(sigma->0) = -91.79773601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3783913E+00 (-0.5438873E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0697466 magnetization
Broyden mixing:
rms(total) = 0.16164E+00 rms(broyden)= 0.16162E+00
rms(prec ) = 0.21991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.1969 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3013.15224630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53677746
PAW double counting = 5698.35414229 -5636.91144857
entropy T*S EENTRO = 0.01485563
eigenvalues EBANDS = -598.40087706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41367198 eV
energy without entropy = -91.42852761 energy(sigma->0) = -91.41862386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7957078E-01 (-0.1346616E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0727521 magnetization
Broyden mixing:
rms(total) = 0.42109E-01 rms(broyden)= 0.42088E-01
rms(prec ) = 0.84411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5968
2.4496 1.1022 1.1022 1.7334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3028.72457344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53459535
PAW double counting = 6001.74812025 -5940.35781552
entropy T*S EENTRO = 0.01476050
eigenvalues EBANDS = -583.69431292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33410120 eV
energy without entropy = -91.34886171 energy(sigma->0) = -91.33902137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7754485E-02 (-0.4704464E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0614886 magnetization
Broyden mixing:
rms(total) = 0.30953E-01 rms(broyden)= 0.30940E-01
rms(prec ) = 0.52961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
2.5210 2.5210 0.9585 1.1779 1.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3038.84762539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93331732
PAW double counting = 6015.05392054 -5953.68002101
entropy T*S EENTRO = 0.01530821
eigenvalues EBANDS = -573.94637096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32634672 eV
energy without entropy = -91.34165493 energy(sigma->0) = -91.33144945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4995560E-02 (-0.1639830E-02)
number of electron 50.0000006 magnetization
augmentation part 2.0700683 magnetization
Broyden mixing:
rms(total) = 0.16401E-01 rms(broyden)= 0.16391E-01
rms(prec ) = 0.30499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6879
2.8545 2.0111 2.0111 0.9415 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3039.72194493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81768561
PAW double counting = 5928.25162014 -5866.82662982
entropy T*S EENTRO = 0.01524123
eigenvalues EBANDS = -573.01243908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33134228 eV
energy without entropy = -91.34658351 energy(sigma->0) = -91.33642269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2754054E-02 (-0.3083136E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0700191 magnetization
Broyden mixing:
rms(total) = 0.11694E-01 rms(broyden)= 0.11694E-01
rms(prec ) = 0.19417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8238
3.7684 2.4655 2.2196 1.1751 1.1751 0.9273 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3042.76493907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92878581
PAW double counting = 5954.10164194 -5892.67694759
entropy T*S EENTRO = 0.01525050
eigenvalues EBANDS = -570.08301250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33409633 eV
energy without entropy = -91.34934683 energy(sigma->0) = -91.33917983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3732167E-02 (-0.3221137E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0654619 magnetization
Broyden mixing:
rms(total) = 0.63504E-02 rms(broyden)= 0.63434E-02
rms(prec ) = 0.10079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
4.4410 2.5369 2.2009 1.5293 0.9848 0.9848 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.73981388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96470958
PAW double counting = 5961.14423488 -5899.72506582
entropy T*S EENTRO = 0.01537344
eigenvalues EBANDS = -568.14239127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33782850 eV
energy without entropy = -91.35320194 energy(sigma->0) = -91.34295298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3092407E-02 (-0.1051636E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0676059 magnetization
Broyden mixing:
rms(total) = 0.28035E-02 rms(broyden)= 0.28005E-02
rms(prec ) = 0.49217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
5.7660 2.7316 2.3384 1.7802 1.1068 1.1068 0.9334 1.0337 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.75259013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94019424
PAW double counting = 5956.10554284 -5894.68128629
entropy T*S EENTRO = 0.01537029
eigenvalues EBANDS = -568.11327642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34092091 eV
energy without entropy = -91.35629119 energy(sigma->0) = -91.34604433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1439764E-02 (-0.1812992E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0672421 magnetization
Broyden mixing:
rms(total) = 0.15663E-02 rms(broyden)= 0.15659E-02
rms(prec ) = 0.28956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
6.2145 2.7975 2.1801 2.1801 0.9551 0.9551 1.1686 1.1686 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3045.02397088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94808108
PAW double counting = 5958.70186116 -5897.28040456
entropy T*S EENTRO = 0.01537744
eigenvalues EBANDS = -567.84842948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34236067 eV
energy without entropy = -91.35773811 energy(sigma->0) = -91.34748648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1087627E-02 (-0.1323751E-04)
number of electron 50.0000006 magnetization
augmentation part 2.0674483 magnetization
Broyden mixing:
rms(total) = 0.97933E-03 rms(broyden)= 0.97851E-03
rms(prec ) = 0.16543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
6.9793 3.4001 2.5835 1.9906 1.5369 1.1490 1.1490 0.9430 0.9430 1.0366
1.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.93964871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93994469
PAW double counting = 5955.24245085 -5893.81963934
entropy T*S EENTRO = 0.01535606
eigenvalues EBANDS = -567.92703643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34344830 eV
energy without entropy = -91.35880436 energy(sigma->0) = -91.34856698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3560957E-03 (-0.2975399E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0673067 magnetization
Broyden mixing:
rms(total) = 0.88212E-03 rms(broyden)= 0.88199E-03
rms(prec ) = 0.12133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.1976 3.5659 2.5961 2.1213 1.7725 1.1489 1.1489 0.9294 0.9648 0.9648
1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.98404236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94286485
PAW double counting = 5956.94859274 -5895.52645494
entropy T*S EENTRO = 0.01536001
eigenvalues EBANDS = -567.88524926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34380439 eV
energy without entropy = -91.35916440 energy(sigma->0) = -91.34892439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1605083E-03 (-0.2034369E-05)
number of electron 50.0000006 magnetization
augmentation part 2.0672410 magnetization
Broyden mixing:
rms(total) = 0.35554E-03 rms(broyden)= 0.35505E-03
rms(prec ) = 0.51339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1270
7.5115 4.3535 2.5908 2.5908 1.7870 1.1520 1.1520 1.1603 1.1603 1.2841
0.9754 0.9754 0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.95155803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94141156
PAW double counting = 5955.88143793 -5894.45912188
entropy T*S EENTRO = 0.01537040
eigenvalues EBANDS = -567.91662945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34396490 eV
energy without entropy = -91.35933530 energy(sigma->0) = -91.34908837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.7655239E-04 (-0.9424206E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0672405 magnetization
Broyden mixing:
rms(total) = 0.34767E-03 rms(broyden)= 0.34758E-03
rms(prec ) = 0.45254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0854
7.6975 4.4825 2.6569 2.4811 1.9258 1.1629 1.1629 1.3779 1.1466 1.1466
0.9518 0.9518 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.93167738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94050560
PAW double counting = 5955.79424836 -5894.37186971
entropy T*S EENTRO = 0.01536910
eigenvalues EBANDS = -567.93574200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34404145 eV
energy without entropy = -91.35941055 energy(sigma->0) = -91.34916448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1578488E-04 (-0.2306570E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0671826 magnetization
Broyden mixing:
rms(total) = 0.15213E-03 rms(broyden)= 0.15203E-03
rms(prec ) = 0.21430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1251
7.8261 4.7547 2.6332 2.6332 1.8613 1.7170 1.7170 1.2191 1.2191 1.1668
1.1668 1.0668 0.9415 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.94906479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94161223
PAW double counting = 5956.36482921 -5894.94269891
entropy T*S EENTRO = 0.01536685
eigenvalues EBANDS = -567.91922639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34405724 eV
energy without entropy = -91.35942408 energy(sigma->0) = -91.34917952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1465052E-04 (-0.3743642E-06)
number of electron 50.0000006 magnetization
augmentation part 2.0671446 magnetization
Broyden mixing:
rms(total) = 0.25188E-03 rms(broyden)= 0.25175E-03
rms(prec ) = 0.31684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0878
7.9741 5.0379 3.0675 2.6239 2.0858 1.9802 1.2221 1.2221 1.1541 1.1541
1.1195 1.1195 0.9083 0.9083 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.95379063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94181386
PAW double counting = 5956.23800830 -5894.81595289
entropy T*S EENTRO = 0.01536317
eigenvalues EBANDS = -567.91463827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407189 eV
energy without entropy = -91.35943505 energy(sigma->0) = -91.34919294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6506980E-06 (-0.7269748E-07)
number of electron 50.0000006 magnetization
augmentation part 2.0671446 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.50997338
-Hartree energ DENC = -3044.94940471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94156838
PAW double counting = 5956.19025803 -5894.76814537
entropy T*S EENTRO = 0.01536409
eigenvalues EBANDS = -567.91883754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407254 eV
energy without entropy = -91.35943663 energy(sigma->0) = -91.34919390
--------------------------------------------------------------------------------------------------------
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 -79.7283 2 -79.7555 3 -79.7293 4 -79.7394 5 -93.1360
6 -93.1440 7 -93.1517 8 -93.1464 9 -39.6807 10 -39.6347
11 -39.6826 12 -39.6610 13 -39.7061 14 -39.7208 15 -40.5218
16 -39.7107 17 -39.6778 18 -40.5188
E-fermi : -5.7127 XC(G=0): -2.5973 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3537 2.00000
2 -23.8400 2.00000
3 -23.8059 2.00000
4 -23.2736 2.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 262.80314 1197.73792 -382.03314 -36.86018 -53.78695 -712.45191
Hartree 929.66853 1652.79892 462.47059 -32.66496 -38.11936 -463.26367
E(xc) -204.64049 -204.13111 -205.07751 0.08970 -0.02821 -0.60577
Local -1768.10968 -3407.63287 -673.45329 72.74349 90.71555 1152.48629
n-local 14.54397 13.99038 15.55507 -0.82406 0.17418 1.00227
augment 7.56575 7.02053 8.03456 0.02432 0.03176 0.73995
Kinetic 748.25141 730.73790 764.26787 -2.26860 0.97754 21.88723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3842992 -1.9452828 -2.7027965 0.2397201 -0.0354913 -0.2056050
in kB -3.8200702 -3.1166881 -4.3303593 0.3840742 -0.0568633 -0.3294157
external PRESSURE = -3.7557059 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
-----------------------------------------------------------------------------------------------
-.302E+02 0.177E+03 0.634E+02 0.302E+02 -.190E+03 -.719E+02 -.388E-02 0.131E+02 0.848E+01 0.766E-04 -.198E-03 -.927E-04
-.165E+03 -.534E+02 0.123E+03 0.176E+03 0.571E+02 -.134E+03 -.113E+02 -.366E+01 0.113E+02 0.270E-03 0.167E-03 -.411E-03
0.965E+02 0.600E+02 -.191E+03 -.970E+02 -.665E+02 0.211E+03 0.499E+00 0.642E+01 -.204E+02 -.194E-03 0.790E-04 0.139E-03
0.982E+02 -.148E+03 0.368E+02 -.112E+03 0.154E+03 -.471E+02 0.134E+02 -.675E+01 0.104E+02 -.284E-03 0.280E-03 -.138E-03
0.112E+03 0.141E+03 -.118E+02 -.115E+03 -.143E+03 0.115E+02 0.245E+01 0.256E+01 0.314E+00 -.181E-03 -.186E-03 0.424E-04
-.164E+03 0.892E+02 0.380E+02 0.167E+03 -.910E+02 -.381E+02 -.311E+01 0.167E+01 0.226E-01 0.535E-04 0.102E-02 -.289E-03
0.998E+02 -.982E+02 -.132E+03 -.101E+03 0.100E+03 0.135E+03 0.146E+01 -.185E+01 -.223E+01 0.211E-03 0.447E-03 -.390E-03
-.651E+02 -.156E+03 0.719E+02 0.659E+02 0.160E+03 -.727E+02 -.934E+00 -.323E+01 0.791E+00 -.429E-04 -.817E-03 0.546E-04
0.919E+01 0.415E+02 -.298E+02 -.916E+01 -.441E+02 0.318E+02 -.115E-01 0.262E+01 -.188E+01 -.206E-04 -.631E-04 0.318E-04
0.439E+02 0.160E+02 0.288E+02 -.463E+02 -.161E+02 -.309E+02 0.236E+01 0.130E+00 0.210E+01 -.278E-04 -.102E-04 -.243E-05
-.280E+02 0.259E+02 0.406E+02 0.291E+02 -.274E+02 -.434E+02 -.107E+01 0.144E+01 0.269E+01 0.320E-05 0.267E-04 -.417E-04
-.436E+02 0.133E+02 -.292E+02 0.457E+02 -.136E+02 0.316E+02 -.207E+01 0.319E+00 -.239E+01 0.203E-04 0.443E-04 0.134E-04
0.497E+02 -.192E+02 -.104E+02 -.528E+02 0.201E+02 0.102E+02 0.310E+01 -.854E+00 0.191E+00 0.148E-04 0.179E-04 0.149E-04
-.901E+01 -.243E+02 -.485E+02 0.105E+02 0.255E+02 0.512E+02 -.141E+01 -.117E+01 -.262E+01 0.854E-05 0.420E-04 0.279E-04
-.133E+01 -.151E+02 0.505E+01 0.431E+01 0.198E+02 -.470E+01 -.276E+01 -.440E+01 -.326E+00 0.221E-04 -.277E-04 0.183E-04
0.470E+01 -.282E+02 0.468E+02 -.553E+01 0.295E+02 -.497E+02 0.864E+00 -.124E+01 0.287E+01 0.764E-05 -.188E-04 -.835E-05
-.340E+02 -.380E+02 -.167E+02 0.359E+02 0.400E+02 0.184E+02 -.185E+01 -.195E+01 -.171E+01 -.369E-04 -.198E-04 -.870E-05
0.234E+02 0.861E+01 0.767E+01 -.264E+02 -.134E+02 -.804E+01 0.277E+01 0.443E+01 0.330E+00 0.507E-04 -.303E-05 0.237E-04
-----------------------------------------------------------------------------------------------
-.247E+01 -.759E+01 -.798E+01 0.131E-12 0.533E-13 -.515E-13 0.244E+01 0.756E+01 0.796E+01 -.488E-04 0.782E-03 -.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72579 2.24265 4.93681 0.001396 -0.035061 -0.007876
5.91510 4.55561 4.21342 0.019330 0.055163 -0.034943
3.14051 3.50097 6.74318 0.010774 -0.062034 -0.022523
3.72078 5.71420 5.30819 -0.036161 -0.052720 0.041984
3.31631 2.18544 5.76922 -0.083212 -0.052134 0.009892
6.13840 2.96335 4.52245 -0.030887 -0.095837 -0.007380
3.00292 5.13714 6.67016 -0.008961 0.058064 -0.051447
5.11135 5.96055 4.46829 -0.051731 0.027817 0.068723
3.32374 0.98019 6.63300 0.020260 -0.000183 0.062845
2.20191 2.13126 4.78257 0.000346 0.027139 -0.006252
6.62998 2.30614 3.28897 0.028570 0.002321 -0.060571
7.10396 2.81768 5.64222 0.049415 0.016248 0.055451
1.57477 5.52722 6.58714 -0.072606 -0.013763 0.029043
3.66246 5.68463 7.88276 0.034462 0.037304 0.033003
3.11009 9.12238 4.74581 0.230624 0.363364 0.020111
4.72406 6.52902 3.15814 0.029562 0.043251 -0.085038
5.97928 6.86969 5.25899 0.089975 0.053384 -0.008528
2.71944 8.49707 4.69924 -0.231156 -0.372324 -0.036495
-----------------------------------------------------------------------------------
total drift: -0.028483 -0.027164 -0.013736
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3440725383 eV
energy without entropy= -91.3594366295 energy(sigma->0) = -91.34919390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.234 2.982 0.005 4.220
3 1.238 2.970 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.672 0.958 0.308 1.938
6 0.671 0.960 0.312 1.943
7 0.674 0.960 0.306 1.940
8 0.673 0.959 0.310 1.942
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 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.26 26.18
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 156.462
User time (sec): 155.654
System time (sec): 0.808
Elapsed time (sec): 156.686
Maximum memory used (kb): 896916.
Average memory used (kb): N/A
Minor page faults: 142702
Major page faults: 0
Voluntary context switches: 2719