./iterations/neb0_image09_iter91_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 00:43:15
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 0.472 0.213 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.64 5 1.65
4 0.368 0.584 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.300 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 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)
0.472178040 0.213478990 0.494918490
0.560700050 0.452059520 0.400920980
0.328174690 0.354358510 0.676205150
0.368435350 0.584396380 0.538876340
0.335692090 0.216267100 0.586215920
0.603119910 0.299500800 0.444944110
0.296707830 0.515650390 0.669684790
0.507005210 0.599295020 0.450831830
0.339644900 0.101820420 0.680695400
0.218217160 0.209572200 0.494719880
0.659136490 0.232561450 0.325031810
0.701905370 0.305697890 0.556566100
0.150254820 0.538069270 0.656276410
0.351364750 0.575649250 0.794314930
0.323301930 0.879389360 0.414175450
0.476104670 0.678973600 0.329644570
0.611769300 0.663651900 0.535260030
0.306373610 0.852125890 0.481775780
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)
0.47217804 0.21347899 0.49491849
0.56070005 0.45205952 0.40092098
0.32817469 0.35435851 0.67620515
0.36843535 0.58439638 0.53887634
0.33569209 0.21626710 0.58621592
0.60311991 0.29950080 0.44494411
0.29670783 0.51565039 0.66968479
0.50700521 0.59929502 0.45083183
0.33964490 0.10182042 0.68069540
0.21821716 0.20957220 0.49471988
0.65913649 0.23256145 0.32503181
0.70190537 0.30569789 0.55656610
0.15025482 0.53806927 0.65627641
0.35136475 0.57564925 0.79431493
0.32330193 0.87938936 0.41417545
0.47610467 0.67897360 0.32964457
0.61176930 0.66365190 0.53526003
0.30637361 0.85212589 0.48177578
position of ions in cartesian coordinates (Angst):
4.72178040 2.13478990 4.94918490
5.60700050 4.52059520 4.00920980
3.28174690 3.54358510 6.76205150
3.68435350 5.84396380 5.38876340
3.35692090 2.16267100 5.86215920
6.03119910 2.99500800 4.44944110
2.96707830 5.15650390 6.69684790
5.07005210 5.99295020 4.50831830
3.39644900 1.01820420 6.80695400
2.18217160 2.09572200 4.94719880
6.59136490 2.32561450 3.25031810
7.01905370 3.05697890 5.56566100
1.50254820 5.38069270 6.56276410
3.51364750 5.75649250 7.94314930
3.23301930 8.79389360 4.14175450
4.76104670 6.78973600 3.29644570
6.11769300 6.63651900 5.35260030
3.06373610 8.52125890 4.81775780
--------------------------------------------------------------------------------------------------------
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 4065 (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) : 0.3744292E+03 (-0.1428009E+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 = 1075.26385720
-Hartree energ DENC = -2866.94909815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07196813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788156
eigenvalues EBANDS = -266.70018895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.42923777 eV
energy without entropy = 374.41135621 energy(sigma->0) = 374.42327725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719486E+03 (-0.3595995E+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 = 1075.26385720
-Hartree energ DENC = -2866.94909815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07196813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00494648
eigenvalues EBANDS = -638.63586936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48062228 eV
energy without entropy = 2.47567580 energy(sigma->0) = 2.47897346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9922107E+02 (-0.9888248E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -2866.94909815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07196813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444758
eigenvalues EBANDS = -737.86644124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74044850 eV
energy without entropy = -96.75489608 energy(sigma->0) = -96.74526436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4484076E+01 (-0.4474755E+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 = 1075.26385720
-Hartree energ DENC = -2866.94909815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07196813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867826
eigenvalues EBANDS = -742.35474816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22452474 eV
energy without entropy = -101.24320300 energy(sigma->0) = -101.23075083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8904642E-01 (-0.8900741E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6976246 magnetization
Broyden mixing:
rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -2866.94909815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07196813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835386
eigenvalues EBANDS = -742.44347018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31357116 eV
energy without entropy = -101.33192502 energy(sigma->0) = -101.31968911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8645497E+01 (-0.3085067E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1287986 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -2968.77830112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89896982
PAW double counting = 3151.78902642 -3090.17511936
entropy T*S EENTRO = 0.01717488
eigenvalues EBANDS = -637.31883316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66807413 eV
energy without entropy = -92.68524901 energy(sigma->0) = -92.67379909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8668394E+00 (-0.1709754E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0432417 magnetization
Broyden mixing:
rms(total) = 0.47950E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1126 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -2995.07372043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07145884
PAW double counting = 4860.03624780 -4798.54496853
entropy T*S EENTRO = 0.01534921
eigenvalues EBANDS = -612.20460999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80123471 eV
energy without entropy = -91.81658392 energy(sigma->0) = -91.80635111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3771813E+00 (-0.5464591E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0622173 magnetization
Broyden mixing:
rms(total) = 0.16250E+00 rms(broyden)= 0.16249E+00
rms(prec ) = 0.22184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1935 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3010.75922608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37655658
PAW double counting = 5628.15700729 -5566.67647777
entropy T*S EENTRO = 0.01421589
eigenvalues EBANDS = -597.43513767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42405337 eV
energy without entropy = -91.43826926 energy(sigma->0) = -91.42879200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8203057E-01 (-0.1304030E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0642887 magnetization
Broyden mixing:
rms(total) = 0.42427E-01 rms(broyden)= 0.42405E-01
rms(prec ) = 0.85855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
2.4471 1.0960 1.0960 1.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3026.53442201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37804221
PAW double counting = 5927.13505026 -5865.70712018
entropy T*S EENTRO = 0.01419421
eigenvalues EBANDS = -582.52677567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34202279 eV
energy without entropy = -91.35621700 energy(sigma->0) = -91.34675419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8876807E-02 (-0.4575498E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0536856 magnetization
Broyden mixing:
rms(total) = 0.30273E-01 rms(broyden)= 0.30261E-01
rms(prec ) = 0.53293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
2.4821 2.4821 0.9515 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3036.56743241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77014034
PAW double counting = 5939.51061259 -5878.09752509
entropy T*S EENTRO = 0.01452432
eigenvalues EBANDS = -572.86247414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33314599 eV
energy without entropy = -91.34767031 energy(sigma->0) = -91.33798743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4475486E-02 (-0.1281181E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0609598 magnetization
Broyden mixing:
rms(total) = 0.14204E-01 rms(broyden)= 0.14196E-01
rms(prec ) = 0.29896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
2.8105 1.9539 1.9539 0.9510 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3037.71667128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67201632
PAW double counting = 5857.85643403 -5796.39596662
entropy T*S EENTRO = 0.01445485
eigenvalues EBANDS = -571.66689716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33762147 eV
energy without entropy = -91.35207632 energy(sigma->0) = -91.34243976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3001246E-02 (-0.2993445E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0615019 magnetization
Broyden mixing:
rms(total) = 0.11589E-01 rms(broyden)= 0.11588E-01
rms(prec ) = 0.19702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
3.6512 2.5691 2.0005 0.9808 1.0205 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3040.76443739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77142991
PAW double counting = 5874.79118181 -5813.32743580
entropy T*S EENTRO = 0.01440926
eigenvalues EBANDS = -568.72477891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34062272 eV
energy without entropy = -91.35503198 energy(sigma->0) = -91.34542580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3814010E-02 (-0.1646225E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0587277 magnetization
Broyden mixing:
rms(total) = 0.44155E-02 rms(broyden)= 0.44117E-02
rms(prec ) = 0.88013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
4.4012 2.5475 2.1614 1.4331 0.9536 1.0357 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3042.41526562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78933003
PAW double counting = 5876.89566508 -5815.43372881
entropy T*S EENTRO = 0.01445720
eigenvalues EBANDS = -567.09390299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34443673 eV
energy without entropy = -91.35889392 energy(sigma->0) = -91.34925579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3279289E-02 (-0.5613433E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0584994 magnetization
Broyden mixing:
rms(total) = 0.33467E-02 rms(broyden)= 0.33448E-02
rms(prec ) = 0.54910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9254
5.4979 2.6601 2.3657 1.5504 0.9193 1.0868 1.0868 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3042.99604106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79526635
PAW double counting = 5882.91759684 -5821.45623322
entropy T*S EENTRO = 0.01448891
eigenvalues EBANDS = -566.52180224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34771602 eV
energy without entropy = -91.36220493 energy(sigma->0) = -91.35254566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1564090E-02 (-0.1546213E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0579721 magnetization
Broyden mixing:
rms(total) = 0.35144E-02 rms(broyden)= 0.35139E-02
rms(prec ) = 0.48463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
6.2024 2.7651 2.3510 2.0089 1.2210 1.2210 0.9594 0.9594 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.23375609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80099310
PAW double counting = 5884.46897525 -5823.00955248
entropy T*S EENTRO = 0.01447127
eigenvalues EBANDS = -566.28941955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34928011 eV
energy without entropy = -91.36375137 energy(sigma->0) = -91.35410386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1314510E-02 (-0.3616320E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0592735 magnetization
Broyden mixing:
rms(total) = 0.20630E-02 rms(broyden)= 0.20604E-02
rms(prec ) = 0.28037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
6.8746 3.2061 2.5299 1.9843 1.1525 1.1525 1.1587 0.9582 0.9582 1.0431
1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.04127484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78450170
PAW double counting = 5876.08092957 -5814.61827852
entropy T*S EENTRO = 0.01443902
eigenvalues EBANDS = -566.46991994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35059462 eV
energy without entropy = -91.36503364 energy(sigma->0) = -91.35540762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2477490E-03 (-0.5054658E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0591703 magnetization
Broyden mixing:
rms(total) = 0.12420E-02 rms(broyden)= 0.12418E-02
rms(prec ) = 0.16462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9808
7.0717 3.3458 2.5479 2.1570 1.4576 1.1243 1.1243 1.1297 1.1297 0.9239
0.9239 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.06861837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78607269
PAW double counting = 5878.15622590 -5816.69444655
entropy T*S EENTRO = 0.01445918
eigenvalues EBANDS = -566.44354361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35084237 eV
energy without entropy = -91.36530155 energy(sigma->0) = -91.35566209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2475719E-03 (-0.4862340E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0591259 magnetization
Broyden mixing:
rms(total) = 0.11279E-02 rms(broyden)= 0.11273E-02
rms(prec ) = 0.14255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
7.3096 4.0491 2.5585 2.4248 1.8344 1.1430 1.1430 1.0611 1.0611 0.9130
0.9130 0.9034 0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.02825786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78418325
PAW double counting = 5877.88037362 -5816.41837016
entropy T*S EENTRO = 0.01446683
eigenvalues EBANDS = -566.48249401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35108994 eV
energy without entropy = -91.36555677 energy(sigma->0) = -91.35591221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9190899E-04 (-0.9472328E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0589741 magnetization
Broyden mixing:
rms(total) = 0.59087E-03 rms(broyden)= 0.59075E-03
rms(prec ) = 0.76490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0112
7.5774 4.2941 2.7063 2.3996 1.9024 1.0240 1.0240 1.1574 1.1574 1.0577
1.0577 0.9352 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.03440535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78500905
PAW double counting = 5878.58755647 -5817.12592052
entropy T*S EENTRO = 0.01446301
eigenvalues EBANDS = -566.47689290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35118185 eV
energy without entropy = -91.36564486 energy(sigma->0) = -91.35600285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3439236E-04 (-0.1383551E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0588382 magnetization
Broyden mixing:
rms(total) = 0.25799E-03 rms(broyden)= 0.25699E-03
rms(prec ) = 0.35546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
7.7238 4.5526 2.6943 2.6943 1.7981 1.7981 0.9902 0.9902 1.1342 1.1342
1.0834 1.0834 0.9188 0.9188 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.04382855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78571183
PAW double counting = 5878.76044636 -5817.29891302
entropy T*S EENTRO = 0.01445591
eigenvalues EBANDS = -566.46809717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35121624 eV
energy without entropy = -91.36567215 energy(sigma->0) = -91.35603488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2406320E-04 (-0.4046493E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0588614 magnetization
Broyden mixing:
rms(total) = 0.26584E-03 rms(broyden)= 0.26580E-03
rms(prec ) = 0.33326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
7.8997 4.8472 2.7585 2.7585 1.9744 1.9744 0.9908 0.9908 1.1696 1.1696
1.0865 1.0865 0.9174 0.9174 0.8708 0.8708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.03372133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78510437
PAW double counting = 5878.80961455 -5817.34797357
entropy T*S EENTRO = 0.01445698
eigenvalues EBANDS = -566.47772970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35124030 eV
energy without entropy = -91.36569729 energy(sigma->0) = -91.35605930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3779779E-05 (-0.7694884E-07)
number of electron 50.0000000 magnetization
augmentation part 2.0588614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.26385720
-Hartree energ DENC = -3043.03841874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78541390
PAW double counting = 5878.95138127 -5817.48978063
entropy T*S EENTRO = 0.01445813
eigenvalues EBANDS = -566.47330640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35124408 eV
energy without entropy = -91.36570222 energy(sigma->0) = -91.35606346
--------------------------------------------------------------------------------------------------------
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 -79.6878 2 -79.7153 3 -79.7256 4 -79.7326 5 -93.1497
6 -93.1350 7 -93.1522 8 -93.1593 9 -39.6931 10 -39.6659
11 -39.6874 12 -39.6370 13 -39.6941 14 -39.6852 15 -40.4086
16 -39.7033 17 -39.6716 18 -40.4178
E-fermi : -5.7277 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3155 2.00000
2 -23.7916 2.00000
3 -23.7892 2.00000
4 -23.2435 2.00000
5 -14.2697 2.00000
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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
13.680 -16.761 -0.042 -0.020 0.003 0.053 0.025 -0.004
-16.761 20.567 0.054 0.026 -0.004 -0.068 -0.032 0.005
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0.003 -0.004 -0.037 0.066 -10.342 0.049 -0.088 12.785
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 78.85252 1249.65752 -253.24830 -75.87850 -64.25018 -727.32734
Hartree 788.22233 1699.39015 555.42475 -56.44072 -41.75718 -470.92238
E(xc) -204.59090 -204.00311 -204.66908 -0.04531 -0.09612 -0.63877
Local -1447.85718 -3509.24778 -887.08522 131.53296 102.13440 1173.50225
n-local 15.20507 14.41980 14.90689 -0.06935 0.08943 0.75020
augment 7.61791 6.96283 7.87223 0.04457 0.08667 0.78769
Kinetic 751.89654 732.58522 756.11824 0.73676 3.71782 23.72835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1206576 -2.7023126 -3.1474388 -0.1195801 -0.0751632 -0.1199934
in kB -4.9998469 -4.3295840 -5.0427551 -0.1915885 -0.1204248 -0.1922507
external PRESSURE = -4.7907287 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.188E+03 0.582E+02 0.371E+02 -.205E+03 -.664E+02 -.118E+01 0.172E+02 0.820E+01 0.494E-05 0.438E-03 0.345E-03
-.118E+03 -.410E+02 0.168E+03 0.120E+03 0.421E+02 -.186E+03 -.215E+01 -.104E+01 0.188E+02 0.188E-03 0.228E-03 -.448E-03
0.717E+02 0.544E+02 -.190E+03 -.670E+02 -.594E+02 0.209E+03 -.475E+01 0.485E+01 -.189E+02 -.375E-04 0.239E-05 0.528E-03
0.952E+02 -.156E+03 0.208E+02 -.108E+03 0.167E+03 -.296E+02 0.131E+02 -.105E+02 0.870E+01 0.828E-04 0.124E-03 0.601E-04
0.114E+03 0.140E+03 -.251E+02 -.116E+03 -.142E+03 0.251E+02 0.244E+01 0.238E+01 0.685E-01 -.727E-03 0.507E-03 0.917E-03
-.168E+03 0.769E+02 0.405E+02 0.171E+03 -.780E+02 -.404E+02 -.341E+01 0.103E+01 -.660E-01 0.518E-03 0.984E-03 -.398E-03
0.111E+03 -.887E+02 -.130E+03 -.113E+03 0.904E+02 0.132E+03 0.170E+01 -.162E+01 -.216E+01 0.159E-03 -.545E-03 0.130E-03
-.797E+02 -.152E+03 0.579E+02 0.816E+02 0.155E+03 -.586E+02 -.193E+01 -.300E+01 0.646E+00 0.134E-03 -.437E-03 -.162E-03
0.828E+01 0.403E+02 -.325E+02 -.820E+01 -.427E+02 0.345E+02 -.911E-01 0.247E+01 -.205E+01 -.627E-04 -.197E-04 0.718E-04
0.458E+02 0.167E+02 0.251E+02 -.482E+02 -.168E+02 -.270E+02 0.248E+01 0.153E+00 0.194E+01 -.678E-04 0.153E-04 0.477E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.582E-04 0.248E-04 -.799E-04
-.458E+02 0.736E+01 -.282E+02 0.479E+02 -.723E+01 0.306E+02 -.208E+01 -.118E+00 -.235E+01 0.604E-04 0.602E-04 0.331E-04
0.514E+02 -.145E+02 -.864E+01 -.545E+02 0.150E+02 0.835E+01 0.314E+01 -.482E+00 0.290E+00 -.208E-04 -.303E-04 0.566E-04
-.514E+01 -.248E+02 -.485E+02 0.630E+01 0.261E+02 0.511E+02 -.117E+01 -.128E+01 -.267E+01 0.783E-05 -.441E-05 0.442E-04
0.511E+01 -.128E+02 0.286E+02 -.396E+01 0.147E+02 -.333E+02 -.114E+01 -.184E+01 0.461E+01 0.275E-04 -.994E-05 0.307E-04
0.831E+00 -.321E+02 0.428E+02 -.151E+01 0.338E+02 -.454E+02 0.678E+00 -.174E+01 0.264E+01 0.319E-04 0.103E-04 -.380E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.177E+01 -.836E-05 -.101E-04 -.322E-05
0.163E+02 -.360E+01 -.127E+02 -.175E+02 0.172E+01 0.174E+02 0.117E+01 0.188E+01 -.459E+01 0.378E-04 0.135E-04 0.549E-05
-----------------------------------------------------------------------------------------------
-.336E+01 -.848E+01 -.140E+02 0.568E-13 0.839E-13 0.249E-13 0.334E+01 0.844E+01 0.140E+02 0.386E-03 0.135E-02 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72178 2.13479 4.94918 0.036726 0.032793 -0.028208
5.60700 4.52060 4.00921 -0.017395 0.028505 0.029415
3.28175 3.54359 6.76205 0.000005 -0.083616 -0.054102
3.68435 5.84396 5.38876 0.114902 0.001613 -0.083421
3.35692 2.16267 5.86216 -0.017895 0.033554 0.038381
6.03120 2.99501 4.44944 -0.003230 -0.047306 0.008359
2.96708 5.15650 6.69685 -0.029733 0.013593 0.046629
5.07005 5.99295 4.50832 -0.041884 -0.035707 0.031475
3.39645 1.01820 6.80695 -0.001871 -0.001158 0.000228
2.18217 2.09572 4.94720 0.007224 -0.002020 0.017902
6.59136 2.32561 3.25032 -0.010565 -0.024395 -0.001584
7.01905 3.05698 5.56566 -0.002976 0.020156 -0.013185
1.50255 5.38069 6.56276 0.009741 0.001035 -0.001390
3.51365 5.75649 7.94315 -0.005234 0.002171 0.003870
3.23302 8.79389 4.14175 0.008930 0.087006 -0.079196
4.76105 6.78974 3.29645 0.005082 -0.022107 0.006835
6.11769 6.63652 5.35260 -0.009851 -0.003045 -0.001754
3.06374 8.52126 4.81776 -0.041976 -0.001072 0.079745
-----------------------------------------------------------------------------------
total drift: -0.015097 -0.031013 -0.008253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3512440821 eV
energy without entropy= -91.3657022155 energy(sigma->0) = -91.35606346
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.673 0.954 0.304 1.930
6 0.672 0.956 0.306 1.933
7 0.673 0.957 0.306 1.937
8 0.672 0.954 0.303 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
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): 159.180
User time (sec): 158.280
System time (sec): 0.900
Elapsed time (sec): 159.666
Maximum memory used (kb): 883848.
Average memory used (kb): N/A
Minor page faults: 158952
Major page faults: 0
Voluntary context switches: 4430