./iterations/neb0_image07_iter229_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 07:11:03
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 0.475 0.227 0.497- 6 1.64 5 1.64
2 0.596 0.460 0.426- 8 1.64 6 1.64
3 0.309 0.349 0.675- 5 1.65 7 1.65
4 0.351 0.551 0.501- 8 1.65 7 1.65
5 0.335 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.433- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.343 0.099 0.673- 5 1.48
10 0.223 0.202 0.485- 5 1.49
11 0.660 0.233 0.328- 6 1.49
12 0.717 0.287 0.563- 6 1.49
13 0.147 0.550 0.648- 7 1.49
14 0.367 0.580 0.757- 7 1.49
15 0.341 0.925 0.505- 18 0.75
16 0.470 0.634 0.294- 8 1.48
17 0.559 0.694 0.519- 8 1.49
18 0.313 0.869 0.546- 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)
0.475074270 0.226765210 0.496565830
0.596424640 0.459920810 0.425741290
0.309442300 0.348807000 0.675108150
0.351121810 0.550804980 0.500583830
0.335055610 0.215288130 0.581621630
0.615889940 0.298917680 0.453287290
0.291062830 0.510731330 0.648849920
0.496174490 0.589651220 0.432711960
0.343454390 0.099240270 0.673159120
0.222899670 0.201601730 0.485087830
0.659664820 0.232986360 0.327615460
0.716577570 0.286678840 0.562700100
0.147348910 0.549876250 0.647748160
0.367080430 0.579679850 0.756983290
0.341299600 0.924778570 0.504547990
0.469734400 0.634353990 0.293847100
0.558502450 0.693611120 0.518695850
0.313277770 0.868824470 0.546202980
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)
0.47507427 0.22676521 0.49656583
0.59642464 0.45992081 0.42574129
0.30944230 0.34880700 0.67510815
0.35112181 0.55080498 0.50058383
0.33505561 0.21528813 0.58162163
0.61588994 0.29891768 0.45328729
0.29106283 0.51073133 0.64884992
0.49617449 0.58965122 0.43271196
0.34345439 0.09924027 0.67315912
0.22289967 0.20160173 0.48508783
0.65966482 0.23298636 0.32761546
0.71657757 0.28667884 0.56270010
0.14734891 0.54987625 0.64774816
0.36708043 0.57967985 0.75698329
0.34129960 0.92477857 0.50454799
0.46973440 0.63435399 0.29384710
0.55850245 0.69361112 0.51869585
0.31327777 0.86882447 0.54620298
position of ions in cartesian coordinates (Angst):
4.75074270 2.26765210 4.96565830
5.96424640 4.59920810 4.25741290
3.09442300 3.48807000 6.75108150
3.51121810 5.50804980 5.00583830
3.35055610 2.15288130 5.81621630
6.15889940 2.98917680 4.53287290
2.91062830 5.10731330 6.48849920
4.96174490 5.89651220 4.32711960
3.43454390 0.99240270 6.73159120
2.22899670 2.01601730 4.85087830
6.59664820 2.32986360 3.27615460
7.16577570 2.86678840 5.62700100
1.47348910 5.49876250 6.47748160
3.67080430 5.79679850 7.56983290
3.41299600 9.24778570 5.04547990
4.69734400 6.34353990 2.93847100
5.58502450 6.93611120 5.18695850
3.13277770 8.68824470 5.46202980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4066 (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) : 0.3712195E+03 (-0.1432344E+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 = 1095.80419809
-Hartree energ DENC = -2887.34480222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15161682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00191485
eigenvalues EBANDS = -270.11442975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.21948609 eV
energy without entropy = 371.22140094 energy(sigma->0) = 371.22012437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3674257E+03 (-0.3554952E+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 = 1095.80419809
-Hartree energ DENC = -2887.34480222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15161682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01152992
eigenvalues EBANDS = -637.55353376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.79382684 eV
energy without entropy = 3.78229692 energy(sigma->0) = 3.78998353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1003296E+03 (-0.1000287E+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 = 1095.80419809
-Hartree energ DENC = -2887.34480222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15161682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523196
eigenvalues EBANDS = -737.88685468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53579204 eV
energy without entropy = -96.55102400 energy(sigma->0) = -96.54086936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4557842E+01 (-0.4545744E+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 = 1095.80419809
-Hartree energ DENC = -2887.34480222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15161682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932168
eigenvalues EBANDS = -742.44878678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09363442 eV
energy without entropy = -101.11295609 energy(sigma->0) = -101.10007498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9135351E-01 (-0.9129650E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6918797 magnetization
Broyden mixing:
rms(total) = 0.22637E+01 rms(broyden)= 0.22628E+01
rms(prec ) = 0.27656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -2887.34480222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15161682
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01899997
eigenvalues EBANDS = -742.53981858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18498793 eV
energy without entropy = -101.20398789 energy(sigma->0) = -101.19132125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8607965E+01 (-0.3068442E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1232341 magnetization
Broyden mixing:
rms(total) = 0.11850E+01 rms(broyden)= 0.11846E+01
rms(prec ) = 0.13169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -2988.71158291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95875831
PAW double counting = 3150.58058181 -3088.95834369
entropy T*S EENTRO = 0.01963675
eigenvalues EBANDS = -637.90542228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57702273 eV
energy without entropy = -92.59665948 energy(sigma->0) = -92.58356831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8493915E+00 (-0.1739959E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0374756 magnetization
Broyden mixing:
rms(total) = 0.48010E+00 rms(broyden)= 0.48004E+00
rms(prec ) = 0.58363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
1.1162 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3015.02748008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11978362
PAW double counting = 4854.96221304 -4793.45981059
entropy T*S EENTRO = 0.01783562
eigenvalues EBANDS = -612.77952210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72763120 eV
energy without entropy = -91.74546682 energy(sigma->0) = -91.73357641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3736088E+00 (-0.5466255E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0581058 magnetization
Broyden mixing:
rms(total) = 0.16102E+00 rms(broyden)= 0.16100E+00
rms(prec ) = 0.22001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.1937 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3030.53913282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41098793
PAW double counting = 5626.56434651 -5565.07054410
entropy T*S EENTRO = 0.01568357
eigenvalues EBANDS = -598.17471281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35402244 eV
energy without entropy = -91.36970601 energy(sigma->0) = -91.35925030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8068783E-01 (-0.1303401E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0589250 magnetization
Broyden mixing:
rms(total) = 0.42002E-01 rms(broyden)= 0.41981E-01
rms(prec ) = 0.84651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
2.4356 1.0922 1.0922 1.6760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3046.26260313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40987142
PAW double counting = 5925.95062168 -5864.51264759
entropy T*S EENTRO = 0.01514635
eigenvalues EBANDS = -583.31307263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27333461 eV
energy without entropy = -91.28848097 energy(sigma->0) = -91.27838340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8669968E-02 (-0.3959417E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0494200 magnetization
Broyden mixing:
rms(total) = 0.28442E-01 rms(broyden)= 0.28431E-01
rms(prec ) = 0.51944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
2.4830 2.4830 0.9591 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3055.79587570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78092120
PAW double counting = 5939.06802742 -5877.64118064
entropy T*S EENTRO = 0.01563582
eigenvalues EBANDS = -574.13154203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26466465 eV
energy without entropy = -91.28030047 energy(sigma->0) = -91.26987659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4328183E-02 (-0.1089778E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0558303 magnetization
Broyden mixing:
rms(total) = 0.13886E-01 rms(broyden)= 0.13878E-01
rms(prec ) = 0.29538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
2.7522 1.8700 1.8340 0.9713 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3057.44828334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70815174
PAW double counting = 5861.23355276 -5799.76288334
entropy T*S EENTRO = 0.01588861
eigenvalues EBANDS = -572.45476854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26899283 eV
energy without entropy = -91.28488143 energy(sigma->0) = -91.27428903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3050360E-02 (-0.2510207E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0550773 magnetization
Broyden mixing:
rms(total) = 0.86740E-02 rms(broyden)= 0.86732E-02
rms(prec ) = 0.18092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
3.6635 2.5644 2.0398 1.1448 1.1448 0.9771 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3060.36744374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81056973
PAW double counting = 5882.71127503 -5821.24078349
entropy T*S EENTRO = 0.01570762
eigenvalues EBANDS = -569.64071762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27204319 eV
energy without entropy = -91.28775080 energy(sigma->0) = -91.27727906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3762239E-02 (-0.1345180E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0545220 magnetization
Broyden mixing:
rms(total) = 0.55335E-02 rms(broyden)= 0.55319E-02
rms(prec ) = 0.98841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
3.7221 2.4210 2.1471 0.9369 1.1524 1.1524 1.2243 1.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3061.97072493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81365414
PAW double counting = 5874.06260177 -5812.58694787
entropy T*S EENTRO = 0.01572719
eigenvalues EBANDS = -568.04946501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27580543 eV
energy without entropy = -91.29153262 energy(sigma->0) = -91.28104783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.3244059E-02 (-0.9883394E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0548197 magnetization
Broyden mixing:
rms(total) = 0.49014E-02 rms(broyden)= 0.48990E-02
rms(prec ) = 0.74927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
5.0668 2.5475 2.3412 1.1265 1.1265 0.9140 1.0686 1.1791 1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.42968688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81546792
PAW double counting = 5878.89265706 -5817.41864415
entropy T*S EENTRO = 0.01609688
eigenvalues EBANDS = -567.59428961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27904949 eV
energy without entropy = -91.29514637 energy(sigma->0) = -91.28441511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1329853E-02 (-0.3613581E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0537412 magnetization
Broyden mixing:
rms(total) = 0.37448E-02 rms(broyden)= 0.37436E-02
rms(prec ) = 0.53892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
5.7597 2.7396 2.1499 1.9803 1.1330 1.1330 0.9513 0.9513 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.80348941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82623056
PAW double counting = 5884.65741968 -5823.18665475
entropy T*S EENTRO = 0.01601116
eigenvalues EBANDS = -567.22924587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28037934 eV
energy without entropy = -91.29639050 energy(sigma->0) = -91.28571639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1071229E-02 (-0.2156825E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0537947 magnetization
Broyden mixing:
rms(total) = 0.14728E-02 rms(broyden)= 0.14710E-02
rms(prec ) = 0.25233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9915
6.8436 3.1233 2.5408 2.0025 1.1664 1.1664 1.1235 1.0150 0.9334 0.9960
0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.77736097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81862605
PAW double counting = 5881.60437826 -5820.13288938
entropy T*S EENTRO = 0.01592721
eigenvalues EBANDS = -567.24948103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28145057 eV
energy without entropy = -91.29737777 energy(sigma->0) = -91.28675964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8175545E-03 (-0.1115770E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0542159 magnetization
Broyden mixing:
rms(total) = 0.12643E-02 rms(broyden)= 0.12636E-02
rms(prec ) = 0.17255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
7.0859 3.4379 2.5444 2.1805 1.6633 1.1493 1.1493 0.9767 0.9767 0.9097
0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.71811096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81457507
PAW double counting = 5880.59309484 -5819.12040683
entropy T*S EENTRO = 0.01589590
eigenvalues EBANDS = -567.30666542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28226812 eV
energy without entropy = -91.29816402 energy(sigma->0) = -91.28756676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2793029E-03 (-0.2170006E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0541867 magnetization
Broyden mixing:
rms(total) = 0.76594E-03 rms(broyden)= 0.76588E-03
rms(prec ) = 0.99072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1030
7.5315 4.3064 2.7331 2.4964 1.8383 1.0211 1.0211 1.1690 1.1690 1.1383
1.0605 0.9544 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.69160789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81308939
PAW double counting = 5879.24836577 -5817.77531091
entropy T*S EENTRO = 0.01592025
eigenvalues EBANDS = -567.33235334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28254743 eV
energy without entropy = -91.29846768 energy(sigma->0) = -91.28785418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1241326E-03 (-0.2599161E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0540124 magnetization
Broyden mixing:
rms(total) = 0.38166E-03 rms(broyden)= 0.38099E-03
rms(prec ) = 0.50294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0550
7.5964 4.4659 2.5553 2.5553 1.8885 1.4998 1.0292 1.0292 1.1565 1.1565
1.0062 1.0062 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.68812659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81328822
PAW double counting = 5879.77720863 -5818.30426194
entropy T*S EENTRO = 0.01594975
eigenvalues EBANDS = -567.33607891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28267156 eV
energy without entropy = -91.29862131 energy(sigma->0) = -91.28798814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2089746E-04 (-0.2679773E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0540361 magnetization
Broyden mixing:
rms(total) = 0.19962E-03 rms(broyden)= 0.19957E-03
rms(prec ) = 0.26731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0488
7.8466 4.6114 2.7558 2.4293 1.9405 1.4012 1.4012 1.0385 1.0385 1.1685
1.1685 1.0307 1.0307 0.9566 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.68707052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81332467
PAW double counting = 5880.11175643 -5818.63887100
entropy T*S EENTRO = 0.01593247
eigenvalues EBANDS = -567.33711378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28269246 eV
energy without entropy = -91.29862493 energy(sigma->0) = -91.28800328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1200987E-04 (-0.2150960E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0540607 magnetization
Broyden mixing:
rms(total) = 0.78686E-04 rms(broyden)= 0.78376E-04
rms(prec ) = 0.11723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0703
7.9210 4.8076 2.6958 2.6958 1.8136 1.8136 1.8019 1.0420 1.0420 1.1719
1.1719 1.2812 1.0140 1.0140 0.9158 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.68866388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81344718
PAW double counting = 5880.05435056 -5818.58150085
entropy T*S EENTRO = 0.01592548
eigenvalues EBANDS = -567.33561223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28270447 eV
energy without entropy = -91.29862994 energy(sigma->0) = -91.28801296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7175791E-05 (-0.8969158E-07)
number of electron 50.0000020 magnetization
augmentation part 2.0540607 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.80419809
-Hartree energ DENC = -3062.68942475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81345340
PAW double counting = 5880.09212232 -5818.61939353
entropy T*S EENTRO = 0.01592971
eigenvalues EBANDS = -567.33474809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28271164 eV
energy without entropy = -91.29864136 energy(sigma->0) = -91.28802155
--------------------------------------------------------------------------------------------------------
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 -79.7590 2 -79.7237 3 -79.6769 4 -79.7525 5 -93.1210
6 -93.1764 7 -93.1704 8 -93.1463 9 -39.6672 10 -39.6588
11 -39.6836 12 -39.6552 13 -39.7327 14 -39.7126 15 -40.5609
16 -39.7342 17 -39.6939 18 -40.5452
E-fermi : -5.7221 XC(G=0): -2.5789 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3448 2.00000
2 -23.8176 2.00000
3 -23.7936 2.00000
4 -23.2653 2.00000
5 -14.2429 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.693 -16.779 -0.030 -0.021 -0.001 0.037 0.026 0.001
-16.779 20.590 0.038 0.026 0.001 -0.047 -0.033 -0.001
-0.030 0.038 -10.256 0.013 -0.040 12.670 -0.017 0.054
-0.021 0.026 0.013 -10.262 0.061 -0.017 12.678 -0.082
-0.001 0.001 -0.040 0.061 -10.367 0.054 -0.082 12.819
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0.026 -0.033 -0.017 12.678 -0.082 0.023 -15.583 0.110
0.001 -0.001 0.054 -0.082 12.819 -0.072 0.110 -15.773
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.103 0.069 0.002 0.042 0.028 0.001
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0.002 0.002 0.079 -0.121 2.488 0.054 -0.084 0.426
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0.001 0.000 0.055 -0.084 0.426 0.016 -0.024 0.081
------------------------ 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 327.81032 1154.73585 -386.74408 -75.30007 -142.87418 -682.26894
Hartree 981.38899 1626.42576 454.87406 -55.19260 -91.88359 -443.64232
E(xc) -204.45831 -204.02463 -204.84825 0.03154 -0.18085 -0.60999
Local -1884.16825 -3341.83380 -658.75284 131.36690 227.30734 1102.59133
n-local 14.90429 14.71001 15.84192 -0.72165 0.77155 1.04055
augment 7.40306 6.96598 7.89233 0.07717 0.14298 0.71071
Kinetic 746.66765 733.20070 761.17565 -0.16427 6.73024 21.91789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9191870 -2.2870672 -3.0281420 0.0970111 0.0134996 -0.2607716
in kB -4.6770552 -3.6642873 -4.8516205 0.1554290 0.0216287 -0.4178023
external PRESSURE = -4.3976543 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
-----------------------------------------------------------------------------------------------
-.374E+02 0.175E+03 0.587E+02 0.371E+02 -.187E+03 -.671E+02 0.274E+00 0.121E+02 0.855E+01 0.802E-04 -.178E-03 -.102E-03
-.185E+03 -.657E+02 0.980E+02 0.201E+03 0.715E+02 -.105E+03 -.159E+02 -.589E+01 0.670E+01 0.217E-03 0.749E-04 -.166E-03
0.959E+02 0.529E+02 -.206E+03 -.969E+02 -.585E+02 0.229E+03 0.938E+00 0.575E+01 -.230E+02 -.160E-03 0.240E-04 0.551E-04
0.130E+03 -.124E+03 0.837E+02 -.146E+03 0.124E+03 -.992E+02 0.165E+02 -.680E+00 0.155E+02 -.196E-04 0.168E-03 -.581E-04
0.102E+03 0.146E+03 -.188E+02 -.105E+03 -.149E+03 0.191E+02 0.269E+01 0.276E+01 -.190E+00 -.804E-04 -.780E-04 0.928E-04
-.164E+03 0.883E+02 0.381E+02 0.167E+03 -.899E+02 -.384E+02 -.304E+01 0.171E+01 0.317E+00 0.769E-04 0.276E-03 -.108E-03
0.102E+03 -.107E+03 -.125E+03 -.103E+03 0.110E+03 0.127E+03 0.784E+00 -.228E+01 -.182E+01 0.575E-05 0.653E-04 0.890E-04
-.528E+02 -.159E+03 0.801E+02 0.533E+02 0.162E+03 -.807E+02 -.495E+00 -.309E+01 0.600E+00 0.165E-03 -.124E-03 -.504E-04
0.621E+01 0.403E+02 -.325E+02 -.600E+01 -.428E+02 0.346E+02 -.177E+00 0.255E+01 -.200E+01 -.864E-05 -.585E-04 0.266E-04
0.439E+02 0.195E+02 0.278E+02 -.463E+02 -.199E+02 -.299E+02 0.241E+01 0.290E+00 0.206E+01 -.241E-04 -.143E-04 -.636E-05
-.269E+02 0.261E+02 0.415E+02 0.279E+02 -.275E+02 -.442E+02 -.927E+00 0.143E+01 0.272E+01 0.127E-04 -.607E-05 -.382E-04
-.437E+02 0.125E+02 -.285E+02 0.458E+02 -.128E+02 0.308E+02 -.213E+01 0.234E+00 -.231E+01 0.199E-04 0.160E-04 0.115E-04
0.491E+02 -.196E+02 -.115E+02 -.521E+02 0.203E+02 0.115E+02 0.307E+01 -.854E+00 0.385E-01 -.128E-04 0.112E-04 0.336E-04
-.110E+02 -.288E+02 -.460E+02 0.126E+02 0.303E+02 0.483E+02 -.161E+01 -.144E+01 -.231E+01 0.613E-05 0.440E-04 0.437E-04
-.489E+00 -.884E+01 0.150E+02 0.236E+01 0.125E+02 -.178E+02 -.188E+01 -.373E+01 0.279E+01 0.220E-04 -.153E-04 0.215E-04
0.289E+01 -.258E+02 0.490E+02 -.347E+01 0.269E+02 -.520E+02 0.578E+00 -.954E+00 0.303E+01 0.210E-04 0.182E-04 -.325E-04
-.276E+02 -.413E+02 -.171E+02 0.290E+02 0.436E+02 0.189E+02 -.132E+01 -.223E+01 -.186E+01 -.151E-04 0.223E-04 -.370E-05
0.163E+02 0.971E+01 -.122E+02 -.182E+02 -.134E+02 0.149E+02 0.188E+01 0.374E+01 -.280E+01 0.334E-04 0.108E-04 0.161E-04
-----------------------------------------------------------------------------------------------
-.166E+01 -.938E+01 -.598E+01 -.711E-14 -.355E-13 -.835E-13 0.165E+01 0.940E+01 0.600E+01 0.340E-03 0.257E-03 -.176E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75074 2.26765 4.96566 -0.025388 0.007646 0.064786
5.96425 4.59921 4.25741 -0.069891 -0.103228 0.027920
3.09442 3.48807 6.75108 -0.028045 0.140609 -0.104634
3.51122 5.50805 5.00584 -0.020218 -0.029981 0.039073
3.35056 2.15288 5.81622 -0.012869 0.062153 0.115443
6.15890 2.98918 4.53287 0.040350 0.045612 -0.000054
2.91063 5.10731 6.48850 -0.041845 -0.021324 0.083356
4.96174 5.89651 4.32712 -0.004870 0.013389 -0.009142
3.43454 0.99240 6.73159 0.031224 0.023770 0.060332
2.22900 2.01602 4.85088 -0.002038 -0.045626 -0.079532
6.59665 2.32986 3.27615 0.060870 0.029793 -0.004627
7.16578 2.86679 5.62700 -0.050228 -0.085474 -0.035259
1.47349 5.49876 6.47748 0.042690 -0.104326 0.040675
3.67080 5.79680 7.56983 -0.022766 0.041075 -0.041036
3.41300 9.24779 5.04548 -0.014715 -0.108350 -0.018482
4.69734 6.34354 2.93847 -0.007768 0.080949 -0.014367
5.58502 6.93611 5.18696 0.120887 0.050526 -0.063856
3.13278 8.68824 5.46203 0.004620 0.002787 -0.060594
-----------------------------------------------------------------------------------
total drift: -0.012179 0.016554 0.016009
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2827116418 eV
energy without entropy= -91.2986413554 energy(sigma->0) = -91.28802155
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.235 2.975 0.005 4.216
3 1.240 2.962 0.006 4.208
4 1.240 2.965 0.006 4.210
5 0.674 0.957 0.305 1.936
6 0.671 0.952 0.307 1.931
7 0.675 0.956 0.300 1.930
8 0.675 0.959 0.306 1.939
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.456
User time (sec): 157.676
System time (sec): 0.780
Elapsed time (sec): 158.578
Maximum memory used (kb): 888764.
Average memory used (kb): N/A
Minor page faults: 175380
Major page faults: 0
Voluntary context switches: 2655