iterations/neb0_image08_iter284_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 09:45:43
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 0.474 0.213 0.494- 5 1.64 6 1.64
2 0.584 0.453 0.430- 6 1.64 8 1.64
3 0.317 0.354 0.665- 5 1.64 7 1.64
4 0.361 0.578 0.520- 7 1.64 8 1.65
5 0.334 0.215 0.579- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.612 0.293 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.517 0.658- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.506 0.596 0.444- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.104 0.677- 5 1.48
10 0.223 0.203 0.482- 5 1.48
11 0.663 0.238 0.326- 6 1.48
12 0.709 0.278 0.564- 6 1.48
13 0.151 0.549 0.659- 7 1.49
14 0.368 0.576 0.775- 7 1.49
15 0.318 0.915 0.471- 18 0.75
16 0.477 0.650 0.308- 8 1.49
17 0.592 0.689 0.522- 8 1.49
18 0.289 0.853 0.503- 15 0.75
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)
0.474204190 0.212862230 0.493761930
0.583681940 0.452844820 0.429987370
0.317109340 0.353673190 0.665094250
0.360795720 0.577822760 0.519966730
0.334226990 0.214610730 0.579308210
0.611580070 0.293239010 0.453372870
0.296709980 0.516573590 0.658459890
0.505528030 0.596363980 0.443622650
0.335706280 0.103751680 0.677282060
0.222812850 0.202796920 0.482180700
0.663222670 0.237952670 0.326470600
0.709399420 0.278397400 0.563598490
0.151481550 0.548554890 0.659477020
0.367701470 0.576050080 0.774665710
0.317625150 0.914752880 0.471283430
0.476892280 0.650274730 0.307954110
0.592377390 0.689049440 0.521551260
0.289030840 0.852946840 0.503020510
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)
0.47420419 0.21286223 0.49376193
0.58368194 0.45284482 0.42998737
0.31710934 0.35367319 0.66509425
0.36079572 0.57782276 0.51996673
0.33422699 0.21461073 0.57930821
0.61158007 0.29323901 0.45337287
0.29670998 0.51657359 0.65845989
0.50552803 0.59636398 0.44362265
0.33570628 0.10375168 0.67728206
0.22281285 0.20279692 0.48218070
0.66322267 0.23795267 0.32647060
0.70939942 0.27839740 0.56359849
0.15148155 0.54855489 0.65947702
0.36770147 0.57605008 0.77466571
0.31762515 0.91475288 0.47128343
0.47689228 0.65027473 0.30795411
0.59237739 0.68904944 0.52155126
0.28903084 0.85294684 0.50302051
position of ions in cartesian coordinates (Angst):
4.74204190 2.12862230 4.93761930
5.83681940 4.52844820 4.29987370
3.17109340 3.53673190 6.65094250
3.60795720 5.77822760 5.19966730
3.34226990 2.14610730 5.79308210
6.11580070 2.93239010 4.53372870
2.96709980 5.16573590 6.58459890
5.05528030 5.96363980 4.43622650
3.35706280 1.03751680 6.77282060
2.22812850 2.02796920 4.82180700
6.63222670 2.37952670 3.26470600
7.09399420 2.78397400 5.63598490
1.51481550 5.48554890 6.59477020
3.67701470 5.76050080 7.74665710
3.17625150 9.14752880 4.71283430
4.76892280 6.50274730 3.07954110
5.92377390 6.89049440 5.21551260
2.89030840 8.52946840 5.03020510
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4064 (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) : 0.3750121E+03 (-0.1428842E+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 = 1085.21917561
-Hartree energ DENC = -2875.55756146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13382928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00281070
eigenvalues EBANDS = -267.51092877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.01214337 eV
energy without entropy = 375.00933266 energy(sigma->0) = 375.01120647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706695E+03 (-0.3583628E+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 = 1085.21917561
-Hartree energ DENC = -2875.55756146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13382928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00411452
eigenvalues EBANDS = -638.18171849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.34265745 eV
energy without entropy = 4.33854293 energy(sigma->0) = 4.34128595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1007002E+03 (-0.1003686E+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 = 1085.21917561
-Hartree energ DENC = -2875.55756146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13382928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01374813
eigenvalues EBANDS = -738.89153310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35752354 eV
energy without entropy = -96.37127167 energy(sigma->0) = -96.36210625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4895760E+01 (-0.4884410E+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 = 1085.21917561
-Hartree energ DENC = -2875.55756146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13382928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01707143
eigenvalues EBANDS = -743.79061612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25328326 eV
energy without entropy = -101.27035469 energy(sigma->0) = -101.25897374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9677852E-01 (-0.9673977E-01)
number of electron 49.9999984 magnetization
augmentation part 2.7025235 magnetization
Broyden mixing:
rms(total) = 0.22772E+01 rms(broyden)= 0.22763E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -2875.55756146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13382928
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01680659
eigenvalues EBANDS = -743.88712980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35006178 eV
energy without entropy = -101.36686838 energy(sigma->0) = -101.35566398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8686684E+01 (-0.3077210E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1361049 magnetization
Broyden mixing:
rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
1.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -2977.48971779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97969478
PAW double counting = 3167.29332503 -3105.69340215
entropy T*S EENTRO = 0.01820087
eigenvalues EBANDS = -638.62580497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66337743 eV
energy without entropy = -92.68157830 energy(sigma->0) = -92.66944438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8765430E+00 (-0.1714850E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0494301 magnetization
Broyden mixing:
rms(total) = 0.48001E+00 rms(broyden)= 0.47995E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1136 1.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3004.11205527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18460080
PAW double counting = 4904.50381094 -4843.03906667
entropy T*S EENTRO = 0.01569195
eigenvalues EBANDS = -613.19414300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78683444 eV
energy without entropy = -91.80252639 energy(sigma->0) = -91.79206509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751951E+00 (-0.5488170E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0680239 magnetization
Broyden mixing:
rms(total) = 0.16136E+00 rms(broyden)= 0.16135E+00
rms(prec ) = 0.21983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1904 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3019.73947956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49499475
PAW double counting = 5687.67253015 -5626.22222423
entropy T*S EENTRO = 0.01397833
eigenvalues EBANDS = -598.48576554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41163930 eV
energy without entropy = -91.42561763 energy(sigma->0) = -91.41629874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8005848E-01 (-0.1293758E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0706294 magnetization
Broyden mixing:
rms(total) = 0.42123E-01 rms(broyden)= 0.42102E-01
rms(prec ) = 0.84845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.4475 1.1007 1.1007 1.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3035.31556497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48770915
PAW double counting = 5985.80343719 -5924.40691855
entropy T*S EENTRO = 0.01381507
eigenvalues EBANDS = -583.76838550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33158082 eV
energy without entropy = -91.34539588 energy(sigma->0) = -91.33618584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8443373E-02 (-0.4493638E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0597638 magnetization
Broyden mixing:
rms(total) = 0.30488E-01 rms(broyden)= 0.30476E-01
rms(prec ) = 0.53173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.5085 2.5085 0.9529 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3045.29141852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88347073
PAW double counting = 6003.01326358 -5941.63260265
entropy T*S EENTRO = 0.01416533
eigenvalues EBANDS = -574.16434272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32313745 eV
energy without entropy = -91.33730277 energy(sigma->0) = -91.32785922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4820577E-02 (-0.1436344E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0677416 magnetization
Broyden mixing:
rms(total) = 0.15650E-01 rms(broyden)= 0.15641E-01
rms(prec ) = 0.30277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
2.8433 2.0058 2.0058 0.9382 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3046.45358502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77849727
PAW double counting = 5915.38247472 -5853.95219740
entropy T*S EENTRO = 0.01417333
eigenvalues EBANDS = -572.95164773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32795802 eV
energy without entropy = -91.34213135 energy(sigma->0) = -91.33268247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2952587E-02 (-0.2892282E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0676880 magnetization
Broyden mixing:
rms(total) = 0.11114E-01 rms(broyden)= 0.11113E-01
rms(prec ) = 0.19057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
3.8272 2.5269 2.1583 1.1684 1.1684 0.9324 1.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3049.50923103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88675410
PAW double counting = 5940.09063932 -5878.65957099
entropy T*S EENTRO = 0.01414276
eigenvalues EBANDS = -570.00797157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33091061 eV
energy without entropy = -91.34505337 energy(sigma->0) = -91.33562486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3799785E-02 (-0.2613344E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0638826 magnetization
Broyden mixing:
rms(total) = 0.56123E-02 rms(broyden)= 0.56064E-02
rms(prec ) = 0.93913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
4.2465 2.4272 2.2890 1.4388 0.9548 1.0654 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.43072676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91735595
PAW double counting = 5944.56098967 -5883.13383229
entropy T*S EENTRO = 0.01421621
eigenvalues EBANDS = -568.11703998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33471039 eV
energy without entropy = -91.34892660 energy(sigma->0) = -91.33944913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3220138E-02 (-0.8677477E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0656643 magnetization
Broyden mixing:
rms(total) = 0.26623E-02 rms(broyden)= 0.26597E-02
rms(prec ) = 0.48754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
5.7489 2.6917 2.4097 1.7585 1.1156 1.1156 0.9175 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.56294691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90000145
PAW double counting = 5942.05245127 -5880.62185698
entropy T*S EENTRO = 0.01427558
eigenvalues EBANDS = -567.97418175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33793053 eV
energy without entropy = -91.35220611 energy(sigma->0) = -91.34268906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1417320E-02 (-0.1737975E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0652129 magnetization
Broyden mixing:
rms(total) = 0.19389E-02 rms(broyden)= 0.19383E-02
rms(prec ) = 0.32607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
6.0536 2.7448 2.1084 2.1084 0.9457 0.9457 1.1436 1.1436 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.81576267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90615269
PAW double counting = 5945.06042836 -5883.63246302
entropy T*S EENTRO = 0.01427256
eigenvalues EBANDS = -567.72630259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33934785 eV
energy without entropy = -91.35362042 energy(sigma->0) = -91.34410537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9675386E-03 (-0.1442038E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0654048 magnetization
Broyden mixing:
rms(total) = 0.11119E-02 rms(broyden)= 0.11107E-02
rms(prec ) = 0.19336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0273
6.9126 3.2383 2.5187 2.0364 1.3111 1.1529 1.1529 0.9512 0.9512 1.0377
1.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.71435374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89750658
PAW double counting = 5941.31648498 -5879.88690673
entropy T*S EENTRO = 0.01423084
eigenvalues EBANDS = -567.82160413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34031539 eV
energy without entropy = -91.35454623 energy(sigma->0) = -91.34505900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4875590E-03 (-0.4256540E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0652661 magnetization
Broyden mixing:
rms(total) = 0.11166E-02 rms(broyden)= 0.11164E-02
rms(prec ) = 0.15081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
7.0578 3.3380 2.5281 2.0869 1.6121 1.1433 1.1433 0.9734 0.9734 0.9412
0.9412 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.74779944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89929439
PAW double counting = 5942.83619528 -5881.40718812
entropy T*S EENTRO = 0.01423807
eigenvalues EBANDS = -567.78986992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34080295 eV
energy without entropy = -91.35504102 energy(sigma->0) = -91.34554897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1265067E-03 (-0.1218977E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0652946 magnetization
Broyden mixing:
rms(total) = 0.59582E-03 rms(broyden)= 0.59567E-03
rms(prec ) = 0.84498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0899
7.4812 4.1936 2.5682 2.5682 1.7802 1.1024 1.1024 1.1608 1.1608 1.1597
0.9982 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.72347778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89808759
PAW double counting = 5941.86001089 -5880.43073214
entropy T*S EENTRO = 0.01425001
eigenvalues EBANDS = -567.81339481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34092946 eV
energy without entropy = -91.35517946 energy(sigma->0) = -91.34567946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1541034E-03 (-0.2647636E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0652232 magnetization
Broyden mixing:
rms(total) = 0.43712E-03 rms(broyden)= 0.43662E-03
rms(prec ) = 0.56905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0361
7.5870 4.4402 2.6083 2.5035 1.8629 1.0953 1.0953 1.1610 1.1610 1.2119
0.9711 0.9711 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.70369279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89742412
PAW double counting = 5941.41981647 -5879.99056028
entropy T*S EENTRO = 0.01425893
eigenvalues EBANDS = -567.83265682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34108356 eV
energy without entropy = -91.35534249 energy(sigma->0) = -91.34583654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1397806E-04 (-0.1768403E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0651913 magnetization
Broyden mixing:
rms(total) = 0.26288E-03 rms(broyden)= 0.26285E-03
rms(prec ) = 0.35208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.7407 4.5951 2.5997 2.5997 1.9565 1.2701 1.2701 1.2150 1.2150 1.1754
1.1754 1.0946 0.9112 0.9511 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.71544948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89818097
PAW double counting = 5941.82499682 -5880.39587844
entropy T*S EENTRO = 0.01425306
eigenvalues EBANDS = -567.82152727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34109754 eV
energy without entropy = -91.35535060 energy(sigma->0) = -91.34584856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2057839E-04 (-0.5777930E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0651243 magnetization
Broyden mixing:
rms(total) = 0.27371E-03 rms(broyden)= 0.27334E-03
rms(prec ) = 0.35150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
7.8804 4.8717 2.9142 2.5325 2.0573 1.9196 1.2022 1.2022 1.1197 1.1197
1.0280 1.0280 0.9511 0.9511 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.72268014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89865884
PAW double counting = 5941.86588496 -5880.43690015
entropy T*S EENTRO = 0.01424449
eigenvalues EBANDS = -567.81465293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34111812 eV
energy without entropy = -91.35536261 energy(sigma->0) = -91.34586628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4107868E-05 (-0.1110281E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0651243 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.21917561
-Hartree energ DENC = -3051.71841913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89836705
PAW double counting = 5941.76722709 -5880.33817799
entropy T*S EENTRO = 0.01424814
eigenvalues EBANDS = -567.81869419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34112222 eV
energy without entropy = -91.35537036 energy(sigma->0) = -91.34587160
--------------------------------------------------------------------------------------------------------
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 -79.7303 2 -79.7470 3 -79.7385 4 -79.7561 5 -93.1232
6 -93.1351 7 -93.1663 8 -93.1666 9 -39.6835 10 -39.6628
11 -39.7018 12 -39.6539 13 -39.7353 14 -39.6993 15 -40.4358
16 -39.6680 17 -39.6462 18 -40.4410
E-fermi : -5.6970 XC(G=0): -2.5903 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3520 2.00000
2 -23.8370 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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--------------------------------------------------------------------------------------------------------
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
13.687 -16.770 -0.039 -0.022 0.001 0.049 0.028 -0.002
-16.770 20.579 0.050 0.028 -0.002 -0.063 -0.035 0.002
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-0.022 0.028 0.009 -10.257 0.061 -0.013 12.671 -0.082
0.001 -0.002 -0.036 0.061 -10.359 0.049 -0.082 12.808
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0.028 -0.035 -0.013 12.671 -0.082 0.017 -15.573 0.110
-0.002 0.002 0.049 -0.082 12.808 -0.066 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
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0.137 0.127 2.259 -0.024 0.073 0.276 -0.014 0.050
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-0.002 -0.001 0.050 -0.083 0.422 0.014 -0.023 0.080
------------------------ 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 249.90239 1274.43704 -439.12233 -75.44246 -80.39020 -690.17295
Hartree 921.42948 1711.36416 418.91790 -54.93988 -50.75598 -447.83593
E(xc) -204.63894 -203.99812 -205.04956 0.00064 -0.11685 -0.59675
Local -1748.47227 -3541.18847 -573.17912 130.62145 126.45232 1114.77724
n-local 15.09756 13.60563 15.74822 -0.17778 0.15856 0.67256
augment 7.54460 6.97652 8.06167 0.04523 0.11010 0.74653
Kinetic 748.96500 728.81867 764.67191 -0.07172 4.65644 22.35293
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6391290 -2.4515246 -2.4182459 0.0354770 0.1143903 -0.0563721
in kB -4.2283527 -3.9277771 -3.8744588 0.0568405 0.1832736 -0.0903181
external PRESSURE = -4.0101962 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.184E+03 0.637E+02 0.351E+02 -.200E+03 -.727E+02 -.490E+00 0.160E+02 0.893E+01 0.679E-04 -.373E-03 -.266E-03
-.163E+03 -.519E+02 0.107E+03 0.173E+03 0.552E+02 -.114E+03 -.102E+02 -.321E+01 0.750E+01 0.111E-03 0.154E-03 -.233E-03
0.928E+02 0.518E+02 -.184E+03 -.921E+02 -.567E+02 0.202E+03 -.628E+00 0.496E+01 -.182E+02 -.171E-03 0.668E-04 -.490E-05
0.113E+03 -.147E+03 0.537E+02 -.128E+03 0.156E+03 -.659E+02 0.156E+02 -.832E+01 0.122E+02 0.221E-03 0.274E-03 0.325E-04
0.110E+03 0.140E+03 -.217E+02 -.113E+03 -.142E+03 0.217E+02 0.260E+01 0.251E+01 0.363E-01 0.289E-03 -.474E-03 -.385E-03
-.164E+03 0.840E+02 0.414E+02 0.167E+03 -.855E+02 -.415E+02 -.349E+01 0.157E+01 0.162E+00 -.422E-03 0.560E-03 -.101E-03
0.103E+03 -.943E+02 -.132E+03 -.104E+03 0.963E+02 0.135E+03 0.101E+01 -.207E+01 -.221E+01 -.288E-04 0.513E-03 0.157E-03
-.688E+02 -.152E+03 0.764E+02 0.700E+02 0.155E+03 -.773E+02 -.111E+01 -.325E+01 0.814E+00 0.380E-03 -.555E-03 -.123E-03
0.876E+01 0.394E+02 -.340E+02 -.871E+01 -.419E+02 0.362E+02 -.289E-01 0.243E+01 -.215E+01 -.575E-05 -.693E-04 -.101E-04
0.442E+02 0.175E+02 0.278E+02 -.467E+02 -.178E+02 -.299E+02 0.240E+01 0.255E+00 0.210E+01 0.249E-04 -.301E-04 -.929E-06
-.288E+02 0.231E+02 0.420E+02 0.299E+02 -.245E+02 -.449E+02 -.114E+01 0.120E+01 0.280E+01 -.253E-04 0.149E-04 -.190E-04
-.442E+02 0.130E+02 -.287E+02 0.464E+02 -.133E+02 0.312E+02 -.212E+01 0.323E+00 -.239E+01 -.246E-04 0.333E-04 -.249E-05
0.498E+02 -.171E+02 -.126E+02 -.529E+02 0.178E+02 0.126E+02 0.312E+01 -.685E+00 -.266E-01 0.148E-04 0.215E-04 0.597E-04
-.100E+02 -.253E+02 -.483E+02 0.115E+02 0.265E+02 0.509E+02 -.152E+01 -.128E+01 -.249E+01 -.850E-05 0.563E-04 0.336E-04
0.170E+01 -.141E+02 0.152E+02 0.207E+00 0.182E+02 -.173E+02 -.191E+01 -.413E+01 0.214E+01 0.379E-04 -.216E-04 0.360E-04
0.165E+01 -.267E+02 0.477E+02 -.226E+01 0.278E+02 -.506E+02 0.620E+00 -.117E+01 0.291E+01 0.381E-04 -.133E-05 -.260E-05
-.341E+02 -.376E+02 -.158E+02 0.359E+02 0.396E+02 0.175E+02 -.185E+01 -.197E+01 -.164E+01 -.540E-04 -.239E-04 -.334E-04
0.196E+02 0.667E+01 -.512E+01 -.216E+02 -.108E+02 0.722E+01 0.193E+01 0.416E+01 -.212E+01 0.707E-04 0.402E-04 0.130E-04
-----------------------------------------------------------------------------------------------
-.281E+01 -.733E+01 -.840E+01 -.142E-13 0.693E-13 -.355E-14 0.280E+01 0.731E+01 0.840E+01 0.516E-03 0.185E-03 -.850E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74204 2.12862 4.93762 0.049801 0.029709 -0.038707
5.83682 4.52845 4.29987 -0.076692 0.115966 -0.015023
3.17109 3.53673 6.65094 0.032411 0.080874 0.034591
3.60796 5.77823 5.19967 0.013649 -0.010503 -0.058414
3.34227 2.14611 5.79308 -0.051547 0.018076 0.038581
6.11580 2.93239 4.53373 -0.033547 0.046024 0.025166
2.96710 5.16574 6.58460 -0.047684 -0.011543 0.063937
5.05528 5.96364 4.43623 0.068388 0.057364 -0.080570
3.35706 1.03752 6.77282 0.020501 -0.073909 0.041811
2.22813 2.02797 4.82181 -0.097022 -0.042727 -0.062897
6.63223 2.37953 3.26471 0.010321 -0.108046 -0.111295
7.09399 2.78397 5.63598 0.105037 -0.008963 0.102873
1.51482 5.48555 6.59477 0.020020 0.000482 -0.028643
3.67701 5.76050 7.74666 -0.001728 -0.013622 0.072088
3.17625 9.14753 4.71283 -0.002800 -0.007749 -0.015249
4.76892 6.50275 3.07954 0.010086 -0.056601 0.031844
5.92377 6.89049 5.21551 -0.021214 -0.022154 0.020457
2.89031 8.52947 5.03021 0.002022 0.007319 -0.020551
-----------------------------------------------------------------------------------
total drift: -0.014474 -0.016780 0.002182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3411222247 eV
energy without entropy= -91.3553703620 energy(sigma->0) = -91.34587160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.232 2.985 0.004 4.221
3 1.236 2.975 0.005 4.216
4 1.238 2.969 0.005 4.213
5 0.674 0.960 0.309 1.943
6 0.672 0.960 0.312 1.944
7 0.674 0.959 0.306 1.939
8 0.672 0.954 0.306 1.932
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 156.235
User time (sec): 155.431
System time (sec): 0.804
Elapsed time (sec): 156.411
Maximum memory used (kb): 888884.
Average memory used (kb): N/A
Minor page faults: 164036
Major page faults: 0
Voluntary context switches: 2962