iterations/neb0_image02_iter193_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 05:29:48
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 0.463 0.255 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.369- 6 1.64 8 1.65
3 0.318 0.361 0.693- 5 1.64 7 1.64
4 0.266 0.613 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.339 0.111 0.656- 5 1.48
10 0.209 0.242 0.493- 5 1.49
11 0.646 0.267 0.319- 6 1.48
12 0.684 0.374 0.538- 6 1.49
13 0.103 0.491 0.743- 7 1.48
14 0.317 0.555 0.851- 7 1.49
15 0.426 0.715 0.318- 8 1.49
16 0.662 0.681 0.264- 8 1.49
17 0.591 0.703 0.496- 8 1.50
18 0.340 0.676 0.598- 4 0.97
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)
0.463126790 0.255257900 0.490755180
0.529088890 0.487175100 0.369244410
0.317641650 0.360720200 0.693142090
0.266441470 0.613322550 0.602135520
0.328252960 0.239762240 0.582668050
0.585405860 0.345174950 0.429722050
0.250049470 0.506741990 0.727089780
0.553247110 0.649899480 0.361127810
0.338819360 0.111012500 0.655787720
0.209363580 0.241551920 0.493274450
0.645503370 0.266839880 0.318881470
0.683995330 0.374104090 0.537894920
0.103398370 0.490829060 0.742621640
0.316752500 0.555431460 0.850990130
0.426477780 0.714925750 0.317530710
0.661586440 0.681202890 0.263596330
0.590655810 0.702589930 0.496153550
0.340279390 0.675976070 0.598442300
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)
0.46312679 0.25525790 0.49075518
0.52908889 0.48717510 0.36924441
0.31764165 0.36072020 0.69314209
0.26644147 0.61332255 0.60213552
0.32825296 0.23976224 0.58266805
0.58540586 0.34517495 0.42972205
0.25004947 0.50674199 0.72708978
0.55324711 0.64989948 0.36112781
0.33881936 0.11101250 0.65578772
0.20936358 0.24155192 0.49327445
0.64550337 0.26683988 0.31888147
0.68399533 0.37410409 0.53789492
0.10339837 0.49082906 0.74262164
0.31675250 0.55543146 0.85099013
0.42647778 0.71492575 0.31753071
0.66158644 0.68120289 0.26359633
0.59065581 0.70258993 0.49615355
0.34027939 0.67597607 0.59844230
position of ions in cartesian coordinates (Angst):
4.63126790 2.55257900 4.90755180
5.29088890 4.87175100 3.69244410
3.17641650 3.60720200 6.93142090
2.66441470 6.13322550 6.02135520
3.28252960 2.39762240 5.82668050
5.85405860 3.45174950 4.29722050
2.50049470 5.06741990 7.27089780
5.53247110 6.49899480 3.61127810
3.38819360 1.11012500 6.55787720
2.09363580 2.41551920 4.93274450
6.45503370 2.66839880 3.18881470
6.83995330 3.74104090 5.37894920
1.03398370 4.90829060 7.42621640
3.16752500 5.55431460 8.50990130
4.26477780 7.14925750 3.17530710
6.61586440 6.81202890 2.63596330
5.90655810 7.02589930 4.96153550
3.40279390 6.75976070 5.98442300
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4069 (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) : 0.3670273E+03 (-0.1429789E+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 = 858.97110531
-Hartree energ DENC = -2653.08873991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84970383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00374987
eigenvalues EBANDS = -271.43334111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.02729598 eV
energy without entropy = 367.02354611 energy(sigma->0) = 367.02604603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3644339E+03 (-0.3525139E+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 = 858.97110531
-Hartree energ DENC = -2653.08873991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84970383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00176342
eigenvalues EBANDS = -635.86524794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.59340271 eV
energy without entropy = 2.59163929 energy(sigma->0) = 2.59281490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9825313E+02 (-0.9792239E+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 = 858.97110531
-Hartree energ DENC = -2653.08873991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84970383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02045189
eigenvalues EBANDS = -734.13706528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65972616 eV
energy without entropy = -95.68017805 energy(sigma->0) = -95.66654346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4589847E+01 (-0.4578871E+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 = 858.97110531
-Hartree energ DENC = -2653.08873991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84970383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02750652
eigenvalues EBANDS = -738.73396642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24957267 eV
energy without entropy = -100.27707919 energy(sigma->0) = -100.25874151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8985815E-01 (-0.8982082E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6728399 magnetization
Broyden mixing:
rms(total) = 0.22254E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2653.08873991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84970383
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02712278
eigenvalues EBANDS = -738.82344082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33943081 eV
energy without entropy = -100.36655359 energy(sigma->0) = -100.34847174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8659184E+01 (-0.3095433E+01)
number of electron 50.0000012 magnetization
augmentation part 2.1106768 magnetization
Broyden mixing:
rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01
rms(prec ) = 0.13058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2756.31862114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62715250
PAW double counting = 3109.27187159 -3047.69087029
entropy T*S EENTRO = 0.02361867
eigenvalues EBANDS = -632.19965495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68024712 eV
energy without entropy = -91.70386579 energy(sigma->0) = -91.68812001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8208710E+00 (-0.1842171E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0222130 magnetization
Broyden mixing:
rms(total) = 0.48439E+00 rms(broyden)= 0.48432E+00
rms(prec ) = 0.59078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1450 1.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2782.72968237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73084229
PAW double counting = 4746.79686888 -4685.32966861
entropy T*S EENTRO = 0.02233915
eigenvalues EBANDS = -606.95633193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85937607 eV
energy without entropy = -90.88171522 energy(sigma->0) = -90.86682245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3813602E+00 (-0.5544547E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0459200 magnetization
Broyden mixing:
rms(total) = 0.16944E+00 rms(broyden)= 0.16942E+00
rms(prec ) = 0.23041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2023 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2797.53165376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95787798
PAW double counting = 5455.59866678 -5394.13210261
entropy T*S EENTRO = 0.02158289
eigenvalues EBANDS = -592.99864368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47801588 eV
energy without entropy = -90.49959878 energy(sigma->0) = -90.48521018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8644335E-01 (-0.1368036E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0493793 magnetization
Broyden mixing:
rms(total) = 0.42987E-01 rms(broyden)= 0.42964E-01
rms(prec ) = 0.85418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.3914 1.1072 1.1072 1.5208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2813.59307916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99666978
PAW double counting = 5769.29643605 -5707.88609567
entropy T*S EENTRO = 0.02125083
eigenvalues EBANDS = -577.83301087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157253 eV
energy without entropy = -90.41282336 energy(sigma->0) = -90.39865614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5366074E-02 (-0.4973483E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0383655 magnetization
Broyden mixing:
rms(total) = 0.33136E-01 rms(broyden)= 0.33121E-01
rms(prec ) = 0.55145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.2478 2.2478 0.9198 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2822.46942491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37361090
PAW double counting = 5807.92832984 -5746.53318376
entropy T*S EENTRO = 0.02092581
eigenvalues EBANDS = -569.31272084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38620646 eV
energy without entropy = -90.40713227 energy(sigma->0) = -90.39318173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3552652E-02 (-0.7755644E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0413214 magnetization
Broyden mixing:
rms(total) = 0.12548E-01 rms(broyden)= 0.12546E-01
rms(prec ) = 0.31901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.6609 2.0089 1.0841 1.0841 1.2113 1.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2823.01565381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30074163
PAW double counting = 5752.20316313 -5690.77327812
entropy T*S EENTRO = 0.02091616
eigenvalues EBANDS = -568.73190462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38975911 eV
energy without entropy = -90.41067528 energy(sigma->0) = -90.39673117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3057701E-02 (-0.7080016E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0452619 magnetization
Broyden mixing:
rms(total) = 0.13539E-01 rms(broyden)= 0.13530E-01
rms(prec ) = 0.24063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.6367 2.6367 0.9692 1.1418 1.1418 1.0433 1.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2825.53226500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37720250
PAW double counting = 5753.04176569 -5691.59988542
entropy T*S EENTRO = 0.02068258
eigenvalues EBANDS = -566.30657368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39281681 eV
energy without entropy = -90.41349939 energy(sigma->0) = -90.39971101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2594421E-02 (-0.1898747E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0433942 magnetization
Broyden mixing:
rms(total) = 0.82388E-02 rms(broyden)= 0.82367E-02
rms(prec ) = 0.15342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6440
3.3705 2.5259 2.0384 0.9280 1.0827 1.0827 1.0619 1.0619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2826.53626495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37156400
PAW double counting = 5735.64178533 -5674.19751557
entropy T*S EENTRO = 0.02065745
eigenvalues EBANDS = -565.30189400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39541124 eV
energy without entropy = -90.41606869 energy(sigma->0) = -90.40229705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3194155E-02 (-0.1399419E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0420106 magnetization
Broyden mixing:
rms(total) = 0.69789E-02 rms(broyden)= 0.69764E-02
rms(prec ) = 0.10311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6929
4.2453 2.4349 2.4349 1.1533 1.1533 1.0497 0.8834 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.07252103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41359170
PAW double counting = 5747.16991818 -5685.72597742
entropy T*S EENTRO = 0.02054212
eigenvalues EBANDS = -563.81041547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39860539 eV
energy without entropy = -90.41914751 energy(sigma->0) = -90.40545276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1906561E-02 (-0.3348878E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0412059 magnetization
Broyden mixing:
rms(total) = 0.51622E-02 rms(broyden)= 0.51614E-02
rms(prec ) = 0.74532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7833
5.1620 2.6763 2.3846 1.4559 1.0547 1.0547 1.0771 1.0771 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.56533772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42568645
PAW double counting = 5749.49022845 -5688.04836909
entropy T*S EENTRO = 0.02049229
eigenvalues EBANDS = -563.32946885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40051195 eV
energy without entropy = -90.42100424 energy(sigma->0) = -90.40734272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1501981E-02 (-0.1017613E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0435277 magnetization
Broyden mixing:
rms(total) = 0.40286E-02 rms(broyden)= 0.40231E-02
rms(prec ) = 0.55071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
5.8525 2.7798 2.5988 1.7515 1.0197 1.0197 1.1315 1.1315 1.0111 0.9828
0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.42412057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40577043
PAW double counting = 5742.13697079 -5680.69017365
entropy T*S EENTRO = 0.02050127
eigenvalues EBANDS = -563.45721873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40201393 eV
energy without entropy = -90.42251521 energy(sigma->0) = -90.40884769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6885415E-03 (-0.1625818E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0431517 magnetization
Broyden mixing:
rms(total) = 0.24260E-02 rms(broyden)= 0.24257E-02
rms(prec ) = 0.30530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
6.1743 2.8995 2.2276 2.2276 1.0406 1.0406 1.1688 1.1688 1.0489 1.0489
0.9300 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.52082501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40796311
PAW double counting = 5744.95855023 -5683.51339235
entropy T*S EENTRO = 0.02051698
eigenvalues EBANDS = -563.36177195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40270247 eV
energy without entropy = -90.42321946 energy(sigma->0) = -90.40954147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3019203E-03 (-0.7448483E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0430086 magnetization
Broyden mixing:
rms(total) = 0.90725E-03 rms(broyden)= 0.90622E-03
rms(prec ) = 0.13007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
7.0092 3.5019 2.5474 2.2762 1.5129 1.0516 1.0516 1.1618 1.1618 1.0524
1.0524 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.46337963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40397989
PAW double counting = 5745.36913332 -5683.92353184
entropy T*S EENTRO = 0.02049213
eigenvalues EBANDS = -563.41595478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40300439 eV
energy without entropy = -90.42349653 energy(sigma->0) = -90.40983511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1832057E-03 (-0.3568458E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0426428 magnetization
Broyden mixing:
rms(total) = 0.59311E-03 rms(broyden)= 0.59209E-03
rms(prec ) = 0.79498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.3055 3.9523 2.6124 2.1887 1.5636 1.0584 1.0584 1.1346 1.1346 1.1122
1.1122 0.9622 0.8747 0.8047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.50554914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40655602
PAW double counting = 5747.79044613 -5686.34547590
entropy T*S EENTRO = 0.02048286
eigenvalues EBANDS = -563.37590407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40318760 eV
energy without entropy = -90.42367046 energy(sigma->0) = -90.41001522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3218619E-04 (-0.3708845E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0426419 magnetization
Broyden mixing:
rms(total) = 0.53484E-03 rms(broyden)= 0.53478E-03
rms(prec ) = 0.69029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9551
7.4742 4.0893 2.3671 2.3671 2.2524 1.0641 1.0641 1.1982 1.1982 1.2926
1.1720 1.1720 0.9067 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.49827976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40618662
PAW double counting = 5747.37906685 -5685.93401122
entropy T*S EENTRO = 0.02049564
eigenvalues EBANDS = -563.38293442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40321979 eV
energy without entropy = -90.42371542 energy(sigma->0) = -90.41005167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5798027E-04 (-0.1158552E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0426751 magnetization
Broyden mixing:
rms(total) = 0.35204E-03 rms(broyden)= 0.35183E-03
rms(prec ) = 0.45084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9685
7.7387 4.4888 2.7815 2.7815 2.0831 1.5884 1.0629 1.0629 1.0507 1.0507
1.1083 1.1083 0.9201 0.9201 0.9073 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.48233027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40576878
PAW double counting = 5746.24760515 -5684.80241586
entropy T*S EENTRO = 0.02050808
eigenvalues EBANDS = -563.39867015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40327777 eV
energy without entropy = -90.42378584 energy(sigma->0) = -90.41011379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5451854E-05 (-0.3929641E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0426751 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.97110531
-Hartree energ DENC = -2828.47671834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40546894
PAW double counting = 5746.21795460 -5684.77264323
entropy T*S EENTRO = 0.02049553
eigenvalues EBANDS = -563.40409723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40328322 eV
energy without entropy = -90.42377875 energy(sigma->0) = -90.41011506
--------------------------------------------------------------------------------------------------------
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 -79.7038 2 -79.6897 3 -79.6308 4 -79.6423 5 -93.0979
6 -93.1090 7 -92.9495 8 -92.8351 9 -39.6722 10 -39.6423
11 -39.6287 12 -39.6413 13 -39.5365 14 -39.6251 15 -39.7761
16 -39.7915 17 -39.8517 18 -44.0003
E-fermi : -5.7982 XC(G=0): -2.6662 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2133 2.00000
2 -24.0112 2.00000
3 -23.6718 2.00000
4 -23.3517 2.00000
5 -14.0959 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.037 -0.015 0.006 0.046 0.019 -0.007
-16.766 20.573 0.047 0.019 -0.007 -0.059 -0.024 0.009
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-0.015 0.019 0.024 -10.263 0.068 -0.032 12.678 -0.091
0.006 -0.007 -0.045 0.068 -10.336 0.060 -0.091 12.776
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total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.003 0.061 -0.094 0.398 0.018 -0.026 0.073
------------------------ 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 -27.55876 912.41116 -25.88340 -5.35003 -150.40646 -599.76744
Hartree 725.78444 1343.41418 759.28973 -38.29460 -88.34742 -430.56918
E(xc) -204.25824 -203.53015 -204.41834 0.18535 -0.15237 -0.30220
Local -1278.45324 -2808.25387 -1326.64553 56.45303 231.86179 1017.49443
n-local 16.77254 16.74338 16.20656 0.20671 -0.36287 -0.30488
augment 7.26171 6.38403 8.10453 -0.78696 0.34994 0.46395
Kinetic 750.09516 722.54797 762.87834 -12.41470 7.10530 12.80151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8233344 -2.7502562 -2.9350516 -0.0012060 0.0479123 -0.1838144
in kB -4.5234823 -4.4063982 -4.7024732 -0.0019322 0.0767640 -0.2945033
external PRESSURE = -4.5441179 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.166E+03 0.506E+02 0.448E+02 -.181E+03 -.567E+02 -.233E+01 0.150E+02 0.605E+01 0.815E-04 0.177E-04 0.512E-03
-.146E+02 -.403E+02 0.127E+03 -.122E+01 0.358E+02 -.138E+03 0.159E+02 0.451E+01 0.105E+02 0.102E-02 0.518E-03 0.281E-03
0.167E+02 0.668E+02 -.160E+03 -.564E+01 -.713E+02 0.175E+03 -.110E+02 0.444E+01 -.153E+02 0.253E-03 -.648E-03 0.525E-03
0.105E+03 -.143E+03 0.521E+02 -.133E+03 0.138E+03 -.752E+02 0.286E+02 0.495E+01 0.230E+02 -.765E-03 0.690E-03 -.342E-03
0.985E+02 0.143E+03 -.237E+01 -.101E+03 -.145E+03 0.207E+01 0.276E+01 0.245E+01 0.293E+00 -.961E-03 0.219E-04 0.126E-02
-.158E+03 0.601E+02 0.318E+02 0.162E+03 -.609E+02 -.318E+02 -.383E+01 0.863E+00 0.526E-02 0.130E-02 -.194E-03 0.920E-04
0.865E+02 -.482E+02 -.142E+03 -.883E+02 0.499E+02 0.144E+03 0.176E+01 -.164E+01 -.234E+01 0.110E-03 0.110E-03 -.565E-03
-.463E+02 -.142E+03 0.470E+02 0.467E+02 0.146E+03 -.472E+02 -.455E+00 -.314E+01 0.183E+00 0.747E-04 0.100E-02 0.367E-04
0.507E+01 0.450E+02 -.231E+02 -.483E+01 -.478E+02 0.247E+02 -.226E+00 0.277E+01 -.158E+01 -.804E-04 -.102E-03 0.113E-03
0.442E+02 0.165E+02 0.267E+02 -.467E+02 -.164E+02 -.286E+02 0.253E+01 -.336E-01 0.191E+01 -.111E-03 -.474E-04 0.915E-04
-.301E+02 0.279E+02 0.355E+02 0.314E+02 -.296E+02 -.379E+02 -.129E+01 0.169E+01 0.240E+01 0.917E-04 -.861E-04 -.414E-04
-.441E+02 -.198E+00 -.273E+02 0.462E+02 0.790E+00 0.295E+02 -.207E+01 -.592E+00 -.228E+01 0.960E-04 -.144E-04 0.685E-04
0.490E+02 -.497E+00 -.182E+02 -.522E+02 0.124E+00 0.185E+02 0.318E+01 0.317E+00 -.326E+00 -.780E-04 0.151E-05 0.238E-05
-.941E+01 -.188E+02 -.453E+02 0.108E+02 0.199E+02 0.479E+02 -.140E+01 -.101E+01 -.264E+01 0.164E-04 0.539E-04 0.561E-04
0.240E+02 -.290E+02 0.222E+02 -.267E+02 0.304E+02 -.231E+02 0.267E+01 -.136E+01 0.928E+00 0.326E-04 0.719E-04 0.289E-04
-.303E+02 -.195E+02 0.283E+02 0.326E+02 0.202E+02 -.303E+02 -.226E+01 -.657E+00 0.205E+01 -.152E-04 0.775E-04 -.153E-04
-.211E+02 -.285E+02 -.250E+02 0.219E+02 0.296E+02 0.277E+02 -.801E+00 -.108E+01 -.273E+01 -.344E-04 0.684E-04 0.238E-04
-.576E+02 -.770E+02 0.733E+00 0.638E+02 0.824E+02 -.119E+01 -.624E+01 -.551E+01 0.524E+00 -.519E-03 -.306E-03 0.356E-04
-----------------------------------------------------------------------------------------------
-.255E+02 -.220E+02 -.207E+02 0.782E-13 0.000E+00 0.573E-13 0.255E+02 0.220E+02 0.207E+02 0.506E-03 0.123E-02 0.217E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63127 2.55258 4.90755 -0.036100 -0.004150 -0.004407
5.29089 4.87175 3.69244 0.025357 -0.047836 0.000384
3.17642 3.60720 6.93142 0.049794 -0.079972 -0.026986
2.66441 6.13323 6.02136 -0.015318 0.116893 -0.059628
3.28253 2.39762 5.82668 0.021686 0.024772 0.000819
5.85406 3.45175 4.29722 0.030619 0.011645 -0.031588
2.50049 5.06742 7.27090 -0.067037 0.053830 0.034470
5.53247 6.49899 3.61128 -0.062860 -0.003149 -0.026095
3.38819 1.11013 6.55788 0.012899 -0.023721 0.036635
2.09364 2.41552 4.93274 -0.036094 0.011678 -0.031823
6.45503 2.66840 3.18881 0.022222 -0.006933 -0.009404
6.83995 3.74104 5.37895 -0.001203 0.001030 0.000756
1.03398 4.90829 7.42622 -0.032432 -0.056052 0.036980
3.16752 5.55431 8.50990 0.002402 0.037562 -0.016065
4.26478 7.14926 3.17531 -0.004779 -0.016482 -0.002845
6.61586 6.81203 2.63596 0.024748 0.019315 0.018641
5.90656 7.02590 4.96154 0.009760 0.015993 0.017165
3.40279 6.75976 5.98442 0.056337 -0.054422 0.062989
-----------------------------------------------------------------------------------
total drift: 0.016261 -0.011632 0.004659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4032832187 eV
energy without entropy= -90.4237787534 energy(sigma->0) = -90.41011506
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.235 2.973 0.005 4.212
3 1.237 2.973 0.005 4.215
4 1.243 2.950 0.010 4.204
5 0.671 0.959 0.309 1.939
6 0.670 0.959 0.310 1.939
7 0.675 0.964 0.302 1.940
8 0.687 0.980 0.204 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.849
User time (sec): 159.953
System time (sec): 0.896
Elapsed time (sec): 161.208
Maximum memory used (kb): 894304.
Average memory used (kb): N/A
Minor page faults: 152666
Major page faults: 0
Voluntary context switches: 4661