./iterations/neb0_image07_iter168_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 04:19:36
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 0.471 0.241 0.493- 6 1.64 5 1.64
2 0.599 0.465 0.418- 8 1.65 6 1.65
3 0.305 0.348 0.683- 7 1.65 5 1.66
4 0.354 0.544 0.508- 7 1.65 8 1.65
5 0.332 0.223 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.291 0.510 0.656- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.495 0.592 0.438- 16 1.48 17 1.49 4 1.65 2 1.65
9 0.344 0.100 0.662- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.665 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.148 0.548 0.658- 7 1.48
14 0.369 0.585 0.758- 7 1.48
15 0.348 0.898 0.494- 18 0.75
16 0.458 0.651 0.307- 8 1.48
17 0.563 0.691 0.527- 8 1.49
18 0.318 0.838 0.529- 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)
0.471023540 0.241265630 0.492579050
0.598740010 0.465241830 0.418288720
0.304646300 0.348331970 0.682659160
0.353829590 0.544022360 0.507586780
0.332484140 0.222574420 0.578596630
0.616269220 0.304351160 0.451621260
0.290802610 0.510303660 0.655992270
0.495142620 0.592357710 0.438075000
0.343850800 0.100361690 0.662139680
0.222142230 0.213913540 0.478874970
0.664634910 0.236686180 0.328395090
0.713052310 0.282107530 0.564037880
0.147570360 0.548392770 0.658124270
0.368798090 0.584732770 0.757807250
0.347987690 0.897597100 0.493908970
0.458248140 0.650703510 0.306596290
0.563201330 0.691309070 0.526799000
0.317662090 0.838264920 0.528975560
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)
0.47102354 0.24126563 0.49257905
0.59874001 0.46524183 0.41828872
0.30464630 0.34833197 0.68265916
0.35382959 0.54402236 0.50758678
0.33248414 0.22257442 0.57859663
0.61626922 0.30435116 0.45162126
0.29080261 0.51030366 0.65599227
0.49514262 0.59235771 0.43807500
0.34385080 0.10036169 0.66213968
0.22214223 0.21391354 0.47887497
0.66463491 0.23668618 0.32839509
0.71305231 0.28210753 0.56403788
0.14757036 0.54839277 0.65812427
0.36879809 0.58473277 0.75780725
0.34798769 0.89759710 0.49390897
0.45824814 0.65070351 0.30659629
0.56320133 0.69130907 0.52679900
0.31766209 0.83826492 0.52897556
position of ions in cartesian coordinates (Angst):
4.71023540 2.41265630 4.92579050
5.98740010 4.65241830 4.18288720
3.04646300 3.48331970 6.82659160
3.53829590 5.44022360 5.07586780
3.32484140 2.22574420 5.78596630
6.16269220 3.04351160 4.51621260
2.90802610 5.10303660 6.55992270
4.95142620 5.92357710 4.38075000
3.43850800 1.00361690 6.62139680
2.22142230 2.13913540 4.78874970
6.64634910 2.36686180 3.28395090
7.13052310 2.82107530 5.64037880
1.47570360 5.48392770 6.58124270
3.68798090 5.84732770 7.57807250
3.47987690 8.97597100 4.93908970
4.58248140 6.50703510 3.06596290
5.63201330 6.91309070 5.26799000
3.17662090 8.38264920 5.28975560
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4061 (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 : 632
total energy-change (2. order) : 0.3709970E+03 (-0.1431840E+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 = 1107.56628650
-Hartree energ DENC = -2899.65688351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14696044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00026507
eigenvalues EBANDS = -269.78387985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.99703650 eV
energy without entropy = 370.99730157 energy(sigma->0) = 370.99712485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3677730E+03 (-0.3551083E+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 = 1107.56628650
-Hartree energ DENC = -2899.65688351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14696044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00487975
eigenvalues EBANDS = -637.56206073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22400043 eV
energy without entropy = 3.21912069 energy(sigma->0) = 3.22237385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9946840E+02 (-0.9914996E+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 = 1107.56628650
-Hartree energ DENC = -2899.65688351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14696044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01436416
eigenvalues EBANDS = -737.03994089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.24439531 eV
energy without entropy = -96.25875947 energy(sigma->0) = -96.24918336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4762123E+01 (-0.4750226E+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 = 1107.56628650
-Hartree energ DENC = -2899.65688351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14696044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01715158
eigenvalues EBANDS = -741.80485172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00651871 eV
energy without entropy = -101.02367030 energy(sigma->0) = -101.01223591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9959499E-01 (-0.9952164E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6882551 magnetization
Broyden mixing:
rms(total) = 0.22568E+01 rms(broyden)= 0.22559E+01
rms(prec ) = 0.27579E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -2899.65688351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14696044
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01691526
eigenvalues EBANDS = -741.90421039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10611371 eV
energy without entropy = -101.12302897 energy(sigma->0) = -101.11175213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8562847E+01 (-0.3046793E+01)
number of electron 49.9999990 magnetization
augmentation part 2.1221991 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3000.67550536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93067809
PAW double counting = 3142.72455356 -3081.09255340
entropy T*S EENTRO = 0.02117018
eigenvalues EBANDS = -637.65304792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54326716 eV
energy without entropy = -92.56443734 energy(sigma->0) = -92.55032388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8450279E+00 (-0.1725220E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0359839 magnetization
Broyden mixing:
rms(total) = 0.47785E+00 rms(broyden)= 0.47779E+00
rms(prec ) = 0.58126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.1139 1.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3026.98688873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08678132
PAW double counting = 4841.60567306 -4780.09297953
entropy T*S EENTRO = 0.01916035
eigenvalues EBANDS = -612.53142347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69823930 eV
energy without entropy = -91.71739964 energy(sigma->0) = -91.70462608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3688462E+00 (-0.5219904E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0550490 magnetization
Broyden mixing:
rms(total) = 0.16430E+00 rms(broyden)= 0.16429E+00
rms(prec ) = 0.22293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2017 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3042.40730051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36313530
PAW double counting = 5594.94646195 -5533.44231859
entropy T*S EENTRO = 0.01659991
eigenvalues EBANDS = -598.00740882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32939307 eV
energy without entropy = -91.34599298 energy(sigma->0) = -91.33492637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8134431E-01 (-0.1321209E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0577168 magnetization
Broyden mixing:
rms(total) = 0.42076E-01 rms(broyden)= 0.42055E-01
rms(prec ) = 0.84557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.4169 1.0999 1.0999 1.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3058.16181933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36163946
PAW double counting = 5895.50072859 -5834.04938720
entropy T*S EENTRO = 0.01615322
eigenvalues EBANDS = -583.11680121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24804876 eV
energy without entropy = -91.26420198 energy(sigma->0) = -91.25343317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8314253E-02 (-0.4118598E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0474016 magnetization
Broyden mixing:
rms(total) = 0.29252E-01 rms(broyden)= 0.29241E-01
rms(prec ) = 0.52602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
2.4839 2.4839 0.9593 1.1715 1.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3067.62839723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73071913
PAW double counting = 5908.56003749 -5847.12318200
entropy T*S EENTRO = 0.01678062
eigenvalues EBANDS = -573.99713022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23973451 eV
energy without entropy = -91.25651513 energy(sigma->0) = -91.24532805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4104880E-02 (-0.1129138E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0538595 magnetization
Broyden mixing:
rms(total) = 0.13396E-01 rms(broyden)= 0.13388E-01
rms(prec ) = 0.29293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
2.7591 1.8269 1.8269 0.9721 1.1890 1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3069.27748301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66117652
PAW double counting = 5833.22417151 -5771.74262485
entropy T*S EENTRO = 0.01698182
eigenvalues EBANDS = -572.32749907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24383939 eV
energy without entropy = -91.26082121 energy(sigma->0) = -91.24949999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2830963E-02 (-0.2644001E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0530359 magnetization
Broyden mixing:
rms(total) = 0.87503E-02 rms(broyden)= 0.87493E-02
rms(prec ) = 0.18385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7413
3.4188 2.5305 1.9545 0.9818 1.0045 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3072.19544227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76454722
PAW double counting = 5852.59173285 -5791.11084742
entropy T*S EENTRO = 0.01691090
eigenvalues EBANDS = -569.51500932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24667035 eV
energy without entropy = -91.26358125 energy(sigma->0) = -91.25230732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3732113E-02 (-0.1132150E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0530991 magnetization
Broyden mixing:
rms(total) = 0.57241E-02 rms(broyden)= 0.57230E-02
rms(prec ) = 0.10324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
3.7608 2.4725 2.1351 0.9314 1.1346 1.1346 1.1908 1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3073.65405494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76070955
PAW double counting = 5841.29749127 -5779.80994605
entropy T*S EENTRO = 0.01696677
eigenvalues EBANDS = -568.06300677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25040246 eV
energy without entropy = -91.26736923 energy(sigma->0) = -91.25605805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2744382E-02 (-0.5568692E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0525103 magnetization
Broyden mixing:
rms(total) = 0.32514E-02 rms(broyden)= 0.32494E-02
rms(prec ) = 0.61723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
5.0632 2.5828 2.3526 0.9143 1.0695 1.2047 1.2047 1.1380 1.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.27711229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77159510
PAW double counting = 5849.21650638 -5787.73136960
entropy T*S EENTRO = 0.01717167
eigenvalues EBANDS = -567.45137580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25314684 eV
energy without entropy = -91.27031851 energy(sigma->0) = -91.25887073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1821423E-02 (-0.2791106E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0515745 magnetization
Broyden mixing:
rms(total) = 0.32932E-02 rms(broyden)= 0.32923E-02
rms(prec ) = 0.48407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8782
5.7333 2.7014 2.2969 1.8166 0.9340 0.9340 1.1077 1.1077 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.68177150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78192885
PAW double counting = 5854.44815042 -5792.96580751
entropy T*S EENTRO = 0.01716172
eigenvalues EBANDS = -567.05606795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25496827 eV
energy without entropy = -91.27212999 energy(sigma->0) = -91.26068884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1329620E-02 (-0.1635888E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0519758 magnetization
Broyden mixing:
rms(total) = 0.13178E-02 rms(broyden)= 0.13172E-02
rms(prec ) = 0.22794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
6.7758 3.1215 2.4604 2.1183 1.0667 1.0667 1.1631 1.1631 1.0965 0.9416
0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.63630235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77197902
PAW double counting = 5850.37056442 -5788.88736188
entropy T*S EENTRO = 0.01712978
eigenvalues EBANDS = -567.09374457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25629789 eV
energy without entropy = -91.27342767 energy(sigma->0) = -91.26200781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.6672645E-03 (-0.8553187E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0525938 magnetization
Broyden mixing:
rms(total) = 0.12125E-02 rms(broyden)= 0.12118E-02
rms(prec ) = 0.16625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0782
7.2498 3.7103 2.6139 2.2126 1.7800 1.0933 1.0933 1.1397 1.1397 0.9896
0.9896 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.55623012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76572683
PAW double counting = 5848.34265617 -5786.85827413
entropy T*S EENTRO = 0.01712394
eigenvalues EBANDS = -567.16940554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25696515 eV
energy without entropy = -91.27408910 energy(sigma->0) = -91.26267313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3119851E-03 (-0.4304998E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0522612 magnetization
Broyden mixing:
rms(total) = 0.41707E-03 rms(broyden)= 0.41646E-03
rms(prec ) = 0.57784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0767
7.4588 4.2442 2.6611 2.4688 1.8243 1.0697 1.0697 1.1470 1.1470 1.0375
1.0375 0.9393 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.57298147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76762135
PAW double counting = 5849.58136067 -5788.09754588
entropy T*S EENTRO = 0.01714755
eigenvalues EBANDS = -567.15431707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25727714 eV
energy without entropy = -91.27442469 energy(sigma->0) = -91.26299299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6542411E-04 (-0.5310160E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0522613 magnetization
Broyden mixing:
rms(total) = 0.27218E-03 rms(broyden)= 0.27215E-03
rms(prec ) = 0.37386E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0642
7.7403 4.4022 2.6387 2.4378 1.9539 1.1024 1.1024 1.1480 1.1480 1.3228
1.0574 1.0574 0.9155 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.55340176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76652583
PAW double counting = 5849.41771975 -5787.93369214
entropy T*S EENTRO = 0.01713761
eigenvalues EBANDS = -567.17306956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25734256 eV
energy without entropy = -91.27448017 energy(sigma->0) = -91.26305510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.2805933E-04 (-0.4328093E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0522642 magnetization
Broyden mixing:
rms(total) = 0.17023E-03 rms(broyden)= 0.17000E-03
rms(prec ) = 0.23525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
7.8033 4.5464 2.7093 2.2991 2.1583 1.0807 1.0807 1.1660 1.1660 1.3597
1.3456 1.0376 0.9205 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.55683740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76690741
PAW double counting = 5849.73400231 -5788.25003176
entropy T*S EENTRO = 0.01712635
eigenvalues EBANDS = -567.16997524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25737062 eV
energy without entropy = -91.27449697 energy(sigma->0) = -91.26307940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1311454E-04 (-0.1569343E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0522641 magnetization
Broyden mixing:
rms(total) = 0.15530E-03 rms(broyden)= 0.15527E-03
rms(prec ) = 0.20071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0676
7.9823 4.9846 3.0337 2.6099 1.9874 1.9874 1.1113 1.1113 1.1997 1.1997
1.1307 1.1307 0.9280 0.9280 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.55812057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76701793
PAW double counting = 5849.72570675 -5788.24177643
entropy T*S EENTRO = 0.01713227
eigenvalues EBANDS = -567.16878139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25738374 eV
energy without entropy = -91.27451600 energy(sigma->0) = -91.26309449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3595301E-05 (-0.9150173E-07)
number of electron 49.9999990 magnetization
augmentation part 2.0522641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.56628650
-Hartree energ DENC = -3074.55744692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76696652
PAW double counting = 5849.73041624 -5788.24650950
entropy T*S EENTRO = 0.01713719
eigenvalues EBANDS = -567.16938856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25738733 eV
energy without entropy = -91.27452452 energy(sigma->0) = -91.26309973
--------------------------------------------------------------------------------------------------------
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 -79.7334 2 -79.6834 3 -79.6907 4 -79.7755 5 -93.1456
6 -93.1881 7 -93.1697 8 -93.1723 9 -39.6703 10 -39.6308
11 -39.6648 12 -39.6693 13 -39.7910 14 -39.7809 15 -40.5663
16 -39.7379 17 -39.6388 18 -40.5724
E-fermi : -5.7443 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3638 2.00000
2 -23.8221 2.00000
3 -23.7647 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
13.690 -16.775 -0.022 -0.022 -0.005 0.027 0.028 0.006
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total augmentation occupancy for first ion, spin component: 1
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0.006 0.003 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ 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 340.28937 1108.22729 -340.95251 -58.48633 -130.70310 -713.76815
Hartree 989.56130 1593.44094 491.55374 -46.11787 -85.17005 -463.27690
E(xc) -204.38455 -203.99161 -204.75426 0.06039 -0.16554 -0.63830
Local -1904.40616 -3263.96735 -740.00205 106.98575 209.74788 1152.86239
n-local 15.33343 14.74933 15.25608 -1.13684 0.51940 0.90045
augment 7.34098 7.05576 7.85195 0.08472 0.10078 0.75363
Kinetic 745.47906 734.24984 760.43867 -0.88658 5.75493 22.91533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2535175 -2.7027379 -3.0753319 0.5032327 0.0842973 -0.2515381
in kB -5.2127120 -4.3302653 -4.9272271 0.8062680 0.1350592 -0.4030086
external PRESSURE = -4.8234015 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.173E+03 0.639E+02 0.291E+02 -.182E+03 -.731E+02 0.190E+01 0.879E+01 0.926E+01 0.175E-03 -.117E-03 -.174E-04
-.188E+03 -.693E+02 0.113E+03 0.204E+03 0.757E+02 -.124E+03 -.163E+02 -.639E+01 0.103E+02 0.266E-03 0.148E-03 -.245E-03
0.980E+02 0.646E+02 -.215E+03 -.100E+03 -.723E+02 0.239E+03 0.244E+01 0.764E+01 -.245E+02 -.240E-03 -.649E-04 0.412E-03
0.125E+03 -.118E+03 0.780E+02 -.140E+03 0.116E+03 -.934E+02 0.150E+02 0.253E+01 0.153E+02 0.795E-04 0.215E-03 -.918E-04
0.102E+03 0.151E+03 -.132E+02 -.104E+03 -.154E+03 0.129E+02 0.247E+01 0.290E+01 0.300E+00 -.305E-03 0.147E-03 0.467E-03
-.168E+03 0.916E+02 0.339E+02 0.170E+03 -.938E+02 -.343E+02 -.253E+01 0.231E+01 0.282E+00 0.287E-03 0.358E-03 -.144E-03
0.100E+03 -.112E+03 -.129E+03 -.101E+03 0.114E+03 0.130E+03 0.729E+00 -.211E+01 -.179E+01 -.174E-04 -.338E-03 0.281E-03
-.512E+02 -.162E+03 0.729E+02 0.516E+02 0.166E+03 -.731E+02 -.198E+00 -.362E+01 0.281E+00 0.293E-03 -.852E-04 -.124E-03
0.552E+01 0.425E+02 -.290E+02 -.528E+01 -.452E+02 0.308E+02 -.248E+00 0.264E+01 -.181E+01 -.207E-04 -.546E-04 0.458E-04
0.437E+02 0.194E+02 0.292E+02 -.460E+02 -.196E+02 -.312E+02 0.233E+01 0.184E+00 0.213E+01 -.483E-04 -.986E-05 0.552E-05
-.277E+02 0.269E+02 0.400E+02 0.287E+02 -.284E+02 -.427E+02 -.104E+01 0.145E+01 0.265E+01 0.341E-04 -.815E-05 -.406E-04
-.424E+02 0.148E+02 -.287E+02 0.442E+02 -.151E+02 0.310E+02 -.201E+01 0.493E+00 -.232E+01 0.439E-04 0.135E-04 0.159E-04
0.491E+02 -.200E+02 -.125E+02 -.523E+02 0.209E+02 0.125E+02 0.312E+01 -.821E+00 -.556E-01 -.289E-04 -.341E-05 0.462E-04
-.117E+02 -.301E+02 -.454E+02 0.134E+02 0.317E+02 0.478E+02 -.169E+01 -.162E+01 -.219E+01 0.845E-05 0.310E-04 0.653E-04
-.160E+01 -.170E+02 0.132E+02 0.359E+01 0.209E+02 -.155E+02 -.202E+01 -.396E+01 0.233E+01 0.194E-04 -.112E-04 0.286E-04
0.538E+01 -.289E+02 0.468E+02 -.610E+01 0.301E+02 -.496E+02 0.828E+00 -.128E+01 0.284E+01 0.322E-04 0.316E-04 -.390E-04
-.288E+02 -.405E+02 -.188E+02 0.302E+02 0.425E+02 0.206E+02 -.144E+01 -.208E+01 -.186E+01 -.574E-05 0.322E-04 -.804E-05
0.176E+02 0.288E+01 -.930E+01 -.196E+02 -.674E+01 0.116E+02 0.204E+01 0.393E+01 -.234E+01 0.361E-04 0.314E-04 0.189E-04
-----------------------------------------------------------------------------------------------
-.345E+01 -.110E+02 -.891E+01 0.426E-13 -.103E-12 -.355E-13 0.345E+01 0.110E+02 0.889E+01 0.608E-03 0.316E-03 0.676E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71024 2.41266 4.92579 -0.049164 -0.152372 0.115304
5.98740 4.65242 4.18289 -0.085961 -0.050476 0.095763
3.04646 3.48332 6.82659 0.091771 -0.084157 -0.131073
3.53830 5.44022 5.07587 -0.066448 0.117959 -0.014318
3.32484 2.22574 5.78597 0.002332 -0.059837 0.031254
6.16269 3.04351 4.51621 0.026990 0.121531 -0.075848
2.90803 5.10304 6.55992 0.025208 0.012361 -0.010332
4.95143 5.92358 4.38075 0.212952 -0.016966 0.035513
3.43851 1.00362 6.62140 -0.014689 0.021283 0.003902
2.22142 2.13914 4.78875 -0.020149 -0.020717 0.053638
6.64635 2.36686 3.28395 -0.031237 0.018781 -0.001897
7.13052 2.82108 5.64038 -0.115407 0.169244 -0.095394
1.47570 5.48393 6.58124 -0.060413 0.022992 -0.049049
3.68798 5.84733 7.57807 0.034192 -0.010481 0.158172
3.47988 8.97597 4.93909 -0.030993 -0.069131 0.025778
4.58248 6.50704 3.06596 0.106397 -0.061809 -0.039792
5.63201 6.91309 5.26799 -0.030958 -0.032210 -0.050657
3.17662 8.38265 5.28976 0.005576 0.074003 -0.050963
-----------------------------------------------------------------------------------
total drift: -0.006255 0.015053 -0.016530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2573873307 eV
energy without entropy= -91.2745245186 energy(sigma->0) = -91.26309973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.236 2.966 0.005 4.207
3 1.242 2.958 0.006 4.206
4 1.238 2.969 0.005 4.212
5 0.672 0.952 0.302 1.927
6 0.670 0.950 0.305 1.925
7 0.677 0.964 0.303 1.944
8 0.674 0.952 0.301 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
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 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.141
User time (sec): 155.257
System time (sec): 0.884
Elapsed time (sec): 156.329
Maximum memory used (kb): 887676.
Average memory used (kb): N/A
Minor page faults: 170251
Major page faults: 0
Voluntary context switches: 5253