iterations/neb0_image08_iter97_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 01:00:10
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 0.219 0.490- 5 1.64 6 1.65
2 0.561 0.460 0.400- 8 1.64 6 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.369 0.584 0.544- 8 1.65 7 1.65
5 0.333 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.676- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.505 0.605 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.48
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.244 0.325- 6 1.48
12 0.698 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.570 0.801- 7 1.49
15 0.333 0.848 0.419- 18 0.74
16 0.474 0.683 0.332- 8 1.48
17 0.609 0.671 0.537- 8 1.49
18 0.309 0.816 0.481- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471425470 0.218955470 0.489749400
0.561121810 0.459675610 0.400365950
0.328635480 0.351769400 0.678280000
0.369024970 0.584199680 0.544407510
0.332721050 0.220893510 0.577864990
0.603039900 0.307072260 0.444685340
0.298728340 0.513603200 0.675852660
0.504776640 0.604573710 0.453453370
0.329640210 0.099370130 0.662959610
0.217543480 0.226855700 0.483239800
0.663361770 0.243905790 0.325034060
0.697622350 0.313980030 0.559745460
0.152260330 0.538231040 0.665888010
0.356405640 0.570459570 0.800590560
0.332731970 0.847742750 0.418505650
0.473595600 0.683434440 0.331892260
0.608805340 0.671437520 0.537147860
0.308645800 0.816358160 0.481395450
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)
0.47142547 0.21895547 0.48974940
0.56112181 0.45967561 0.40036595
0.32863548 0.35176940 0.67828000
0.36902497 0.58419968 0.54440751
0.33272105 0.22089351 0.57786499
0.60303990 0.30707226 0.44468534
0.29872834 0.51360320 0.67585266
0.50477664 0.60457371 0.45345337
0.32964021 0.09937013 0.66295961
0.21754348 0.22685570 0.48323980
0.66336177 0.24390579 0.32503406
0.69762235 0.31398003 0.55974546
0.15226033 0.53823104 0.66588801
0.35640564 0.57045957 0.80059056
0.33273197 0.84774275 0.41850565
0.47359560 0.68343444 0.33189226
0.60880534 0.67143752 0.53714786
0.30864580 0.81635816 0.48139545
position of ions in cartesian coordinates (Angst):
4.71425470 2.18955470 4.89749400
5.61121810 4.59675610 4.00365950
3.28635480 3.51769400 6.78280000
3.69024970 5.84199680 5.44407510
3.32721050 2.20893510 5.77864990
6.03039900 3.07072260 4.44685340
2.98728340 5.13603200 6.75852660
5.04776640 6.04573710 4.53453370
3.29640210 0.99370130 6.62959610
2.17543480 2.26855700 4.83239800
6.63361770 2.43905790 3.25034060
6.97622350 3.13980030 5.59745460
1.52260330 5.38231040 6.65888010
3.56405640 5.70459570 8.00590560
3.32731970 8.47742750 4.18505650
4.73595600 6.83434440 3.31892260
6.08805340 6.71437520 5.37147860
3.08645800 8.16358160 4.81395450
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1353
Maximum index for augmentation-charges 4062 (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) : 0.3753084E+03 (-0.1427892E+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 = 1088.15752551
-Hartree energ DENC = -2879.68324093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16386327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00616307
eigenvalues EBANDS = -266.06072360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.30840531 eV
energy without entropy = 375.30224225 energy(sigma->0) = 375.30635096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717893E+03 (-0.3586360E+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 = 1088.15752551
-Hartree energ DENC = -2879.68324093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16386327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00452221
eigenvalues EBANDS = -637.84841503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51907302 eV
energy without entropy = 3.51455081 energy(sigma->0) = 3.51756561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002537E+03 (-0.9991212E+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 = 1088.15752551
-Hartree energ DENC = -2879.68324093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16386327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01517331
eigenvalues EBANDS = -738.11276440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73462525 eV
energy without entropy = -96.74979856 energy(sigma->0) = -96.73968302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4386439E+01 (-0.4376163E+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 = 1088.15752551
-Hartree energ DENC = -2879.68324093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16386327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01990189
eigenvalues EBANDS = -742.50393191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12106417 eV
energy without entropy = -101.14096606 energy(sigma->0) = -101.12769813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8718286E-01 (-0.8714549E-01)
number of electron 50.0000244 magnetization
augmentation part 2.6949036 magnetization
Broyden mixing:
rms(total) = 0.22646E+01 rms(broyden)= 0.22637E+01
rms(prec ) = 0.27673E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -2879.68324093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16386327
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01951622
eigenvalues EBANDS = -742.59072909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20824703 eV
energy without entropy = -101.22776325 energy(sigma->0) = -101.21475244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8610516E+01 (-0.3077033E+01)
number of electron 50.0000205 magnetization
augmentation part 2.1258614 magnetization
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.13189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -2981.26592975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96574099
PAW double counting = 3149.61471583 -3087.99490665
entropy T*S EENTRO = 0.01864335
eigenvalues EBANDS = -637.72867174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.59773126 eV
energy without entropy = -92.61637460 energy(sigma->0) = -92.60394571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8672123E+00 (-0.1682045E+00)
number of electron 50.0000201 magnetization
augmentation part 2.0407354 magnetization
Broyden mixing:
rms(total) = 0.48033E+00 rms(broyden)= 0.48027E+00
rms(prec ) = 0.58490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1117 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3007.56595806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12623215
PAW double counting = 4852.80862780 -4791.30927570
entropy T*S EENTRO = 0.01617219
eigenvalues EBANDS = -612.59899402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73051893 eV
energy without entropy = -91.74669112 energy(sigma->0) = -91.73590966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798964E+00 (-0.5612567E-01)
number of electron 50.0000202 magnetization
augmentation part 2.0599967 magnetization
Broyden mixing:
rms(total) = 0.16174E+00 rms(broyden)= 0.16172E+00
rms(prec ) = 0.22126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.1887 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3023.34556364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43272194
PAW double counting = 5621.34113673 -5559.85209211
entropy T*S EENTRO = 0.01462478
eigenvalues EBANDS = -597.73412697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35062255 eV
energy without entropy = -91.36524733 energy(sigma->0) = -91.35549748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8203736E-01 (-0.1294015E-01)
number of electron 50.0000203 magnetization
augmentation part 2.0619734 magnetization
Broyden mixing:
rms(total) = 0.42609E-01 rms(broyden)= 0.42587E-01
rms(prec ) = 0.86272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
2.4590 1.0957 1.0957 1.7133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3039.09379636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42570313
PAW double counting = 5918.06651742 -5856.63055083
entropy T*S EENTRO = 0.01449809
eigenvalues EBANDS = -582.84363335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26858519 eV
energy without entropy = -91.28308328 energy(sigma->0) = -91.27341789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9241046E-02 (-0.4643377E-02)
number of electron 50.0000202 magnetization
augmentation part 2.0512845 magnetization
Broyden mixing:
rms(total) = 0.30570E-01 rms(broyden)= 0.30558E-01
rms(prec ) = 0.53537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.5006 2.5006 0.9488 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3049.27548860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82673689
PAW double counting = 5932.46586134 -5871.04529595
entropy T*S EENTRO = 0.01481884
eigenvalues EBANDS = -573.03865337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25934414 eV
energy without entropy = -91.27416299 energy(sigma->0) = -91.26428376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4660436E-02 (-0.1369375E-02)
number of electron 50.0000202 magnetization
augmentation part 2.0588622 magnetization
Broyden mixing:
rms(total) = 0.15577E-01 rms(broyden)= 0.15569E-01
rms(prec ) = 0.30440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.7835 1.9678 1.9678 0.9474 1.1549 1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3050.47231581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72258785
PAW double counting = 5843.36567365 -5781.89661836
entropy T*S EENTRO = 0.01476611
eigenvalues EBANDS = -571.79077473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26400458 eV
energy without entropy = -91.27877069 energy(sigma->0) = -91.26892662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2854550E-02 (-0.2964718E-03)
number of electron 50.0000202 magnetization
augmentation part 2.0593668 magnetization
Broyden mixing:
rms(total) = 0.11917E-01 rms(broyden)= 0.11916E-01
rms(prec ) = 0.20121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
3.5917 2.5727 1.9685 1.0029 1.0029 1.1417 1.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3053.37234873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82287820
PAW double counting = 5865.63307763 -5804.16163466
entropy T*S EENTRO = 0.01469108
eigenvalues EBANDS = -568.99619936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26685913 eV
energy without entropy = -91.28155021 energy(sigma->0) = -91.27175616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3583357E-02 (-0.1533391E-03)
number of electron 50.0000202 magnetization
augmentation part 2.0568013 magnetization
Broyden mixing:
rms(total) = 0.46442E-02 rms(broyden)= 0.46407E-02
rms(prec ) = 0.92037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
4.1893 2.4861 2.2170 0.9423 1.1921 1.1921 1.1725 1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.01308817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84096254
PAW double counting = 5866.70971203 -5805.23958431
entropy T*S EENTRO = 0.01473834
eigenvalues EBANDS = -567.37585963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27044249 eV
energy without entropy = -91.28518083 energy(sigma->0) = -91.27535527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3154644E-02 (-0.6616091E-04)
number of electron 50.0000202 magnetization
augmentation part 2.0560061 magnetization
Broyden mixing:
rms(total) = 0.36280E-02 rms(broyden)= 0.36255E-02
rms(prec ) = 0.59888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
5.4024 2.6535 2.3795 1.5335 0.9052 1.0788 1.0788 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.69855764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85279960
PAW double counting = 5873.86851570 -5812.39994138
entropy T*S EENTRO = 0.01480266
eigenvalues EBANDS = -566.70389278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27359713 eV
energy without entropy = -91.28839979 energy(sigma->0) = -91.27853135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1818074E-02 (-0.1874173E-04)
number of electron 50.0000202 magnetization
augmentation part 2.0554675 magnetization
Broyden mixing:
rms(total) = 0.40440E-02 rms(broyden)= 0.40436E-02
rms(prec ) = 0.54475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
6.1301 2.7762 2.3532 1.9093 1.1777 1.1777 0.9375 0.9375 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.95665100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85794517
PAW double counting = 5876.33895835 -5814.87232557
entropy T*S EENTRO = 0.01477976
eigenvalues EBANDS = -566.45079861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27541521 eV
energy without entropy = -91.29019497 energy(sigma->0) = -91.28034179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1284095E-02 (-0.3558327E-04)
number of electron 50.0000202 magnetization
augmentation part 2.0568154 magnetization
Broyden mixing:
rms(total) = 0.17329E-02 rms(broyden)= 0.17300E-02
rms(prec ) = 0.25403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
6.8788 3.1817 2.5358 1.9627 1.1573 1.1573 1.1956 0.9433 0.9718 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.76124300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84143000
PAW double counting = 5867.91415713 -5806.44428303
entropy T*S EENTRO = 0.01474281
eigenvalues EBANDS = -566.63417992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27669930 eV
energy without entropy = -91.29144211 energy(sigma->0) = -91.28161357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4134161E-03 (-0.6077980E-05)
number of electron 50.0000202 magnetization
augmentation part 2.0569582 magnetization
Broyden mixing:
rms(total) = 0.14710E-02 rms(broyden)= 0.14706E-02
rms(prec ) = 0.18921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
6.9944 3.2918 2.5658 2.1594 1.5334 1.0803 1.0803 1.1118 1.1118 0.8904
0.9063 0.9063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.76096616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84085071
PAW double counting = 5868.48539405 -5807.01587492
entropy T*S EENTRO = 0.01476902
eigenvalues EBANDS = -566.63396212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27711272 eV
energy without entropy = -91.29188173 energy(sigma->0) = -91.28203572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.2551834E-03 (-0.4523990E-05)
number of electron 50.0000202 magnetization
augmentation part 2.0568329 magnetization
Broyden mixing:
rms(total) = 0.12168E-02 rms(broyden)= 0.12164E-02
rms(prec ) = 0.15088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0233
7.3331 4.0714 2.5895 2.4532 1.7926 1.1535 1.1535 1.0630 1.0630 0.9153
0.9153 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.72929229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83923247
PAW double counting = 5868.37860729 -5806.90914263
entropy T*S EENTRO = 0.01477798
eigenvalues EBANDS = -566.66422744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27736790 eV
energy without entropy = -91.29214588 energy(sigma->0) = -91.28229389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8488289E-04 (-0.1111684E-05)
number of electron 50.0000202 magnetization
augmentation part 2.0566407 magnetization
Broyden mixing:
rms(total) = 0.56735E-03 rms(broyden)= 0.56719E-03
rms(prec ) = 0.73265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
7.5454 4.2529 2.6861 2.3504 1.8949 1.0117 1.0117 1.1489 1.1489 1.0767
1.0767 0.9252 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.73784415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84017425
PAW double counting = 5869.37161468 -5807.90254669
entropy T*S EENTRO = 0.01477171
eigenvalues EBANDS = -566.65629930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27745278 eV
energy without entropy = -91.29222449 energy(sigma->0) = -91.28237669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3105653E-04 (-0.1114029E-05)
number of electron 50.0000202 magnetization
augmentation part 2.0565561 magnetization
Broyden mixing:
rms(total) = 0.21150E-03 rms(broyden)= 0.21067E-03
rms(prec ) = 0.30124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0311
7.7845 4.5970 2.6979 2.6979 1.7748 1.7748 0.9679 0.9679 1.1413 1.1413
1.1091 1.1091 0.9138 0.9138 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.74512861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84085729
PAW double counting = 5869.64291412 -5808.17391021
entropy T*S EENTRO = 0.01476324
eigenvalues EBANDS = -566.64965638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27748384 eV
energy without entropy = -91.29224708 energy(sigma->0) = -91.28240492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2712779E-04 (-0.4587285E-06)
number of electron 50.0000202 magnetization
augmentation part 2.0565579 magnetization
Broyden mixing:
rms(total) = 0.30912E-03 rms(broyden)= 0.30906E-03
rms(prec ) = 0.38980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.8815 4.8035 2.7298 2.7298 1.9160 1.9160 0.9824 0.9824 1.1450 1.1450
1.0812 1.0812 0.9320 0.9320 0.8369 0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.73810467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84049614
PAW double counting = 5869.69167124 -5808.22267623
entropy T*S EENTRO = 0.01476325
eigenvalues EBANDS = -566.65633741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27751097 eV
energy without entropy = -91.29227422 energy(sigma->0) = -91.28243205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4194235E-05 (-0.7251704E-07)
number of electron 50.0000202 magnetization
augmentation part 2.0565579 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.15752551
-Hartree energ DENC = -3055.74059539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84064014
PAW double counting = 5869.82400680 -5808.35502807
entropy T*S EENTRO = 0.01476520
eigenvalues EBANDS = -566.65398055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27751516 eV
energy without entropy = -91.29228036 energy(sigma->0) = -91.28243689
--------------------------------------------------------------------------------------------------------
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 -79.6887 2 -79.6855 3 -79.7477 4 -79.7490 5 -93.1555
6 -93.1242 7 -93.1973 8 -93.1359 9 -39.7071 10 -39.6707
11 -39.6957 12 -39.6482 13 -39.7292 14 -39.7231 15 -40.4084
16 -39.6839 17 -39.6407 18 -40.4334
E-fermi : -5.7411 XC(G=0): -2.5864 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
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-16.761 20.567 0.054 0.026 -0.005 -0.068 -0.033 0.006
-0.042 0.054 -10.250 0.012 -0.038 12.662 -0.016 0.051
-0.021 0.026 0.012 -10.252 0.062 -0.016 12.664 -0.083
0.004 -0.005 -0.038 0.062 -10.345 0.051 -0.083 12.789
0.053 -0.068 12.662 -0.016 0.051 -15.560 0.021 -0.068
0.026 -0.033 -0.016 12.664 -0.083 0.021 -15.564 0.112
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total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.148 0.072 -0.014 0.060 0.029 -0.006
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0.148 0.138 2.264 -0.028 0.074 0.280 -0.017 0.052
0.072 0.067 -0.028 2.291 -0.119 -0.017 0.287 -0.085
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-0.006 -0.003 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 79.91365 1230.65820 -222.41644 -63.20899 -54.51955 -725.35655
Hartree 790.23938 1685.54504 579.95517 -50.28332 -37.61232 -470.59228
E(xc) -204.61176 -204.03044 -204.71946 -0.04040 -0.09808 -0.65021
Local -1450.47601 -3476.91310 -942.49863 113.84324 88.76792 1171.16241
n-local 14.95489 14.56604 15.19102 -0.09552 0.22083 0.70462
augment 7.61745 6.94626 7.79912 0.00290 0.06183 0.78412
Kinetic 751.84405 733.67136 755.76232 -0.84823 3.30435 23.96906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9852959 -2.0235835 -3.3938419 -0.6303168 0.1249737 0.0211736
in kB -4.7829734 -3.2421396 -5.4375365 -1.0098793 0.2002301 0.0339239
external PRESSURE = -4.4875498 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.190E+03 0.645E+02 0.377E+02 -.208E+03 -.731E+02 -.150E+01 0.174E+02 0.848E+01 -.451E-04 0.367E-03 0.325E-03
-.121E+03 -.436E+02 0.169E+03 0.123E+03 0.450E+02 -.189E+03 -.284E+01 -.151E+01 0.197E+02 0.205E-03 0.273E-03 -.762E-03
0.691E+02 0.640E+02 -.195E+03 -.640E+02 -.703E+02 0.215E+03 -.512E+01 0.635E+01 -.200E+02 0.687E-05 -.411E-04 0.724E-03
0.946E+02 -.151E+03 0.111E+02 -.108E+03 0.160E+03 -.188E+02 0.129E+02 -.965E+01 0.778E+01 -.111E-03 0.188E-03 0.252E-04
0.118E+03 0.139E+03 -.129E+02 -.121E+03 -.142E+03 0.126E+02 0.256E+01 0.217E+01 0.245E+00 -.993E-03 0.442E-03 0.110E-02
-.168E+03 0.771E+02 0.374E+02 0.172E+03 -.778E+02 -.373E+02 -.349E+01 0.690E+00 -.160E-01 0.725E-03 0.128E-02 -.530E-03
0.107E+03 -.868E+02 -.134E+03 -.109E+03 0.883E+02 0.137E+03 0.179E+01 -.139E+01 -.256E+01 0.254E-03 -.377E-03 -.959E-04
-.766E+02 -.154E+03 0.559E+02 0.788E+02 0.156E+03 -.568E+02 -.206E+01 -.277E+01 0.911E+00 -.475E-04 -.556E-03 -.803E-04
0.109E+02 0.418E+02 -.286E+02 -.109E+02 -.445E+02 0.304E+02 0.598E-01 0.264E+01 -.185E+01 -.773E-04 -.627E-04 0.981E-04
0.458E+02 0.143E+02 0.274E+02 -.482E+02 -.142E+02 -.294E+02 0.242E+01 -.114E+00 0.201E+01 -.110E-03 0.872E-05 0.289E-04
-.312E+02 0.246E+02 0.392E+02 0.326E+02 -.261E+02 -.418E+02 -.131E+01 0.136E+01 0.263E+01 0.830E-04 0.226E-04 -.116E-03
-.454E+02 0.733E+01 -.295E+02 0.474E+02 -.721E+01 0.319E+02 -.199E+01 -.141E+00 -.242E+01 0.973E-04 0.692E-04 0.587E-04
0.512E+02 -.148E+02 -.103E+02 -.543E+02 0.153E+02 0.101E+02 0.313E+01 -.528E+00 0.212E+00 -.376E-04 -.106E-04 0.492E-04
-.627E+01 -.237E+02 -.488E+02 0.751E+01 0.249E+02 0.514E+02 -.124E+01 -.121E+01 -.268E+01 0.209E-04 0.167E-04 0.584E-04
0.397E+01 -.207E+02 0.278E+02 -.229E+01 0.231E+02 -.324E+02 -.166E+01 -.217E+01 0.439E+01 0.287E-04 0.913E-06 0.347E-04
0.886E+00 -.320E+02 0.431E+02 -.160E+01 0.337E+02 -.457E+02 0.664E+00 -.172E+01 0.267E+01 0.257E-04 0.216E-04 -.537E-04
-.397E+02 -.325E+02 -.192E+02 0.418E+02 0.339E+02 0.210E+02 -.218E+01 -.141E+01 -.175E+01 -.410E-05 0.664E-05 0.126E-04
0.207E+02 -.108E+02 -.107E+02 -.225E+02 0.856E+01 0.153E+02 0.171E+01 0.222E+01 -.438E+01 0.395E-04 0.478E-05 0.351E-04
-----------------------------------------------------------------------------------------------
-.181E+01 -.102E+02 -.134E+02 0.110E-12 -.675E-13 -.533E-13 0.181E+01 0.102E+02 0.134E+02 0.602E-04 0.166E-02 0.908E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71425 2.18955 4.89749 0.073968 0.067923 -0.037223
5.61122 4.59676 4.00366 -0.009811 -0.042358 0.065444
3.28635 3.51769 6.78280 -0.013444 -0.021976 -0.051973
3.69025 5.84200 5.44408 -0.033216 -0.106742 0.064768
3.32721 2.20894 5.77865 0.006174 -0.019466 -0.010326
6.03040 3.07072 4.44685 -0.038848 -0.024146 0.010623
2.98728 5.13603 6.75853 0.055686 0.089640 -0.083434
5.04777 6.04574 4.53453 0.110066 -0.002707 0.004348
3.29640 0.99370 6.62960 -0.008750 -0.006863 -0.000561
2.17543 2.26856 4.83240 0.011871 -0.011284 0.032628
6.63362 2.43906 3.25034 0.007718 -0.096009 0.007640
6.97622 3.13980 5.59745 0.016054 -0.015461 -0.008368
1.52260 5.38231 6.65888 0.027898 -0.006746 -0.013600
3.56406 5.70460 8.00591 0.000381 -0.001099 -0.007810
3.32732 8.47743 4.18506 0.023843 0.249484 -0.212032
4.73596 6.83434 3.31892 -0.048637 -0.036219 0.031909
6.08805 6.71438 5.37148 -0.025495 -0.024007 -0.009896
3.08646 8.16358 4.81395 -0.155458 0.008035 0.217863
-----------------------------------------------------------------------------------
total drift: 0.002972 0.000851 0.004822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2775151608 eV
energy without entropy= -91.2922803603 energy(sigma->0) = -91.28243689
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.213
2 1.237 2.973 0.005 4.215
3 1.238 2.967 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.673 0.955 0.303 1.931
6 0.672 0.957 0.305 1.934
7 0.673 0.954 0.302 1.929
8 0.673 0.956 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.71 1.23 26.12
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.196
User time (sec): 157.324
System time (sec): 0.872
Elapsed time (sec): 158.387
Maximum memory used (kb): 887720.
Average memory used (kb): N/A
Minor page faults: 174097
Major page faults: 0
Voluntary context switches: 3268