iterations/neb0_image07_iter137_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 02:52:24
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 0.470 0.232 0.493- 5 1.64 6 1.65
2 0.585 0.468 0.414- 8 1.64 6 1.65
3 0.317 0.352 0.679- 5 1.65 7 1.65
4 0.360 0.567 0.523- 7 1.63 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.609 0.308 0.449- 11 1.49 12 1.49 1 1.65 2 1.65
7 0.296 0.514 0.664- 13 1.48 14 1.49 4 1.63 3 1.65
8 0.501 0.604 0.447- 17 1.48 16 1.49 2 1.64 4 1.65
9 0.333 0.099 0.660- 5 1.48
10 0.216 0.219 0.482- 5 1.49
11 0.660 0.237 0.328- 6 1.49
12 0.707 0.301 0.562- 6 1.49
13 0.151 0.544 0.660- 7 1.48
14 0.365 0.581 0.777- 7 1.49
15 0.349 0.854 0.459- 18 0.74
16 0.457 0.673 0.322- 8 1.49
17 0.586 0.692 0.532- 8 1.48
18 0.317 0.803 0.502- 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)
0.470080960 0.231776930 0.492569820
0.585248530 0.467697170 0.413894090
0.317490880 0.351827300 0.679297730
0.360374060 0.566517930 0.523170200
0.330307380 0.222467530 0.578170540
0.609214990 0.308019900 0.448877840
0.295789040 0.514384250 0.663870580
0.501424560 0.604338600 0.447182070
0.332907220 0.099010220 0.659839690
0.216065620 0.219401520 0.482338970
0.659993200 0.237450330 0.328065130
0.706547370 0.301246280 0.561807280
0.150736810 0.544478450 0.659502810
0.364951410 0.581307690 0.777246970
0.348506570 0.854494590 0.459434330
0.457340290 0.672623910 0.322262670
0.586072130 0.692277870 0.531554040
0.317035030 0.803197400 0.501973140
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)
0.47008096 0.23177693 0.49256982
0.58524853 0.46769717 0.41389409
0.31749088 0.35182730 0.67929773
0.36037406 0.56651793 0.52317020
0.33030738 0.22246753 0.57817054
0.60921499 0.30801990 0.44887784
0.29578904 0.51438425 0.66387058
0.50142456 0.60433860 0.44718207
0.33290722 0.09901022 0.65983969
0.21606562 0.21940152 0.48233897
0.65999320 0.23745033 0.32806513
0.70654737 0.30124628 0.56180728
0.15073681 0.54447845 0.65950281
0.36495141 0.58130769 0.77724697
0.34850657 0.85449459 0.45943433
0.45734029 0.67262391 0.32226267
0.58607213 0.69227787 0.53155404
0.31703503 0.80319740 0.50197314
position of ions in cartesian coordinates (Angst):
4.70080960 2.31776930 4.92569820
5.85248530 4.67697170 4.13894090
3.17490880 3.51827300 6.79297730
3.60374060 5.66517930 5.23170200
3.30307380 2.22467530 5.78170540
6.09214990 3.08019900 4.48877840
2.95789040 5.14384250 6.63870580
5.01424560 6.04338600 4.47182070
3.32907220 0.99010220 6.59839690
2.16065620 2.19401520 4.82338970
6.59993200 2.37450330 3.28065130
7.06547370 3.01246280 5.61807280
1.50736810 5.44478450 6.59502810
3.64951410 5.81307690 7.77246970
3.48506570 8.54494590 4.59434330
4.57340290 6.72623910 3.22262670
5.86072130 6.92277870 5.31554040
3.17035030 8.03197400 5.01973140
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1349
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) : 0.3761441E+03 (-0.1428539E+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 = 1108.56275780
-Hartree energ DENC = -2898.89072598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26166718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00852588
eigenvalues EBANDS = -266.50589387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.14409724 eV
energy without entropy = 376.15262312 energy(sigma->0) = 376.14693920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3722114E+03 (-0.3599204E+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 = 1108.56275780
-Hartree energ DENC = -2898.89072598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26166718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00848927
eigenvalues EBANDS = -638.73429935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93270691 eV
energy without entropy = 3.92421764 energy(sigma->0) = 3.92987715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004772E+03 (-0.1001294E+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 = 1108.56275780
-Hartree energ DENC = -2898.89072598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26166718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01513626
eigenvalues EBANDS = -739.21818197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54452873 eV
energy without entropy = -96.55966498 energy(sigma->0) = -96.54957414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4547174E+01 (-0.4534015E+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 = 1108.56275780
-Hartree energ DENC = -2898.89072598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26166718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01836492
eigenvalues EBANDS = -743.76858445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09170254 eV
energy without entropy = -101.11006746 energy(sigma->0) = -101.09782418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9030387E-01 (-0.9026465E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6974626 magnetization
Broyden mixing:
rms(total) = 0.22718E+01 rms(broyden)= 0.22709E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -2898.89072598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26166718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01803194
eigenvalues EBANDS = -743.85855534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18200641 eV
energy without entropy = -101.20003835 energy(sigma->0) = -101.18801706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8622174E+01 (-0.3066278E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1312610 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3000.51041178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06111793
PAW double counting = 3159.18602998 -3097.57297400
entropy T*S EENTRO = 0.01863959
eigenvalues EBANDS = -638.94014333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55983261 eV
energy without entropy = -92.57847221 energy(sigma->0) = -92.56604581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690379E+00 (-0.1679790E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0448068 magnetization
Broyden mixing:
rms(total) = 0.47998E+00 rms(broyden)= 0.47991E+00
rms(prec ) = 0.58410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1102 1.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3027.11666335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23700008
PAW double counting = 4886.65110444 -4825.16683722
entropy T*S EENTRO = 0.01686280
eigenvalues EBANDS = -613.51017049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69079474 eV
energy without entropy = -91.70765754 energy(sigma->0) = -91.69641567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761855E+00 (-0.5477945E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0636533 magnetization
Broyden mixing:
rms(total) = 0.16323E+00 rms(broyden)= 0.16322E+00
rms(prec ) = 0.22235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.1911 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3042.87390487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53603435
PAW double counting = 5656.81955876 -5595.34817995
entropy T*S EENTRO = 0.01511412
eigenvalues EBANDS = -598.66114064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31460924 eV
energy without entropy = -91.32972336 energy(sigma->0) = -91.31964728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8212601E-01 (-0.1283418E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0655091 magnetization
Broyden mixing:
rms(total) = 0.42610E-01 rms(broyden)= 0.42590E-01
rms(prec ) = 0.85729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
2.4476 1.0947 1.0947 1.6998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3058.66245321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53074828
PAW double counting = 5956.24259735 -5894.82551440
entropy T*S EENTRO = 0.01480203
eigenvalues EBANDS = -583.73057229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23248324 eV
energy without entropy = -91.24728527 energy(sigma->0) = -91.23741725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9085994E-02 (-0.4359707E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0553893 magnetization
Broyden mixing:
rms(total) = 0.29701E-01 rms(broyden)= 0.29689E-01
rms(prec ) = 0.52733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
2.5151 2.5151 0.9588 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3068.65527187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92128063
PAW double counting = 5969.13484072 -5907.73123942
entropy T*S EENTRO = 0.01495406
eigenvalues EBANDS = -574.10587034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22339724 eV
energy without entropy = -91.23835130 energy(sigma->0) = -91.22838193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4974735E-02 (-0.1385249E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0632368 magnetization
Broyden mixing:
rms(total) = 0.16479E-01 rms(broyden)= 0.16470E-01
rms(prec ) = 0.30749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.7794 1.9564 1.9564 0.9449 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3070.02064112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82151674
PAW double counting = 5879.56223777 -5818.10889312
entropy T*S EENTRO = 0.01500513
eigenvalues EBANDS = -572.69550637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22837198 eV
energy without entropy = -91.24337711 energy(sigma->0) = -91.23337369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2565087E-02 (-0.2652065E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0630929 magnetization
Broyden mixing:
rms(total) = 0.11746E-01 rms(broyden)= 0.11746E-01
rms(prec ) = 0.20097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
3.5444 2.5527 2.0007 0.9574 1.0518 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3072.83599893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92148948
PAW double counting = 5903.53780930 -5842.08449588
entropy T*S EENTRO = 0.01497368
eigenvalues EBANDS = -569.98262371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23093707 eV
energy without entropy = -91.24591075 energy(sigma->0) = -91.23592829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3841804E-02 (-0.2116428E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0597498 magnetization
Broyden mixing:
rms(total) = 0.46883E-02 rms(broyden)= 0.46824E-02
rms(prec ) = 0.90996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
4.1576 2.5059 2.2291 0.9502 1.1606 1.1606 1.1387 1.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3074.69808235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95083480
PAW double counting = 5909.40893647 -5847.95819015
entropy T*S EENTRO = 0.01497619
eigenvalues EBANDS = -568.15116283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23477887 eV
energy without entropy = -91.24975506 energy(sigma->0) = -91.23977093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2674371E-02 (-0.4152903E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0600283 magnetization
Broyden mixing:
rms(total) = 0.30508E-02 rms(broyden)= 0.30499E-02
rms(prec ) = 0.56184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
5.5921 2.6774 2.4614 1.5199 0.9224 1.1218 1.1218 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.18054467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95397466
PAW double counting = 5911.55447284 -5850.10277933
entropy T*S EENTRO = 0.01503031
eigenvalues EBANDS = -567.67551604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23745324 eV
energy without entropy = -91.25248355 energy(sigma->0) = -91.24246334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2322551E-02 (-0.2321579E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0596041 magnetization
Broyden mixing:
rms(total) = 0.31276E-02 rms(broyden)= 0.31272E-02
rms(prec ) = 0.43607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
6.1243 2.7547 2.1666 2.1666 1.1603 1.1603 0.9545 0.9545 1.1231 1.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.48049715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95794612
PAW double counting = 5913.08269535 -5851.63367529
entropy T*S EENTRO = 0.01504547
eigenvalues EBANDS = -567.37919929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23977579 eV
energy without entropy = -91.25482126 energy(sigma->0) = -91.24479095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1062171E-02 (-0.2222010E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0607402 magnetization
Broyden mixing:
rms(total) = 0.14614E-02 rms(broyden)= 0.14597E-02
rms(prec ) = 0.21768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0396
6.8743 3.2507 2.5630 1.9799 1.3399 1.1262 1.1262 0.9355 0.9355 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.27398844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94106206
PAW double counting = 5905.13825710 -5843.68627672
entropy T*S EENTRO = 0.01501595
eigenvalues EBANDS = -567.57281691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24083796 eV
energy without entropy = -91.25585391 energy(sigma->0) = -91.24584328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.4520683E-03 (-0.3561709E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0606934 magnetization
Broyden mixing:
rms(total) = 0.12146E-02 rms(broyden)= 0.12146E-02
rms(prec ) = 0.15644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1010
7.3238 3.7764 2.6237 2.3257 1.8007 1.1624 1.1624 1.1024 1.1024 0.9561
0.9561 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.30252852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94282043
PAW double counting = 5907.10630560 -5845.65485380
entropy T*S EENTRO = 0.01502504
eigenvalues EBANDS = -567.54596778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24129003 eV
energy without entropy = -91.25631507 energy(sigma->0) = -91.24629838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2287673E-03 (-0.3208217E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0604787 magnetization
Broyden mixing:
rms(total) = 0.58145E-03 rms(broyden)= 0.58118E-03
rms(prec ) = 0.74746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0768
7.4611 4.2372 2.6225 2.4301 1.8185 1.0647 1.0647 1.1449 1.1449 1.0797
1.0797 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.28153484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94228826
PAW double counting = 5907.78140666 -5846.33004022
entropy T*S EENTRO = 0.01502863
eigenvalues EBANDS = -567.56657629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24151880 eV
energy without entropy = -91.25654743 energy(sigma->0) = -91.24652834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4412679E-04 (-0.5732377E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0603563 magnetization
Broyden mixing:
rms(total) = 0.20830E-03 rms(broyden)= 0.20798E-03
rms(prec ) = 0.31369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.6399 4.4048 2.6765 2.3300 1.8363 1.1801 1.1801 1.1427 1.1427 1.2800
1.0512 1.0003 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.28943870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94287163
PAW double counting = 5908.34648039 -5846.89537866
entropy T*S EENTRO = 0.01501777
eigenvalues EBANDS = -567.55902435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24156292 eV
energy without entropy = -91.25658070 energy(sigma->0) = -91.24656885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3026364E-04 (-0.5139519E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0603403 magnetization
Broyden mixing:
rms(total) = 0.31720E-03 rms(broyden)= 0.31704E-03
rms(prec ) = 0.40798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0811
7.9166 4.7432 2.7639 2.7250 1.9116 1.9116 0.9659 0.9659 1.1619 1.1619
1.1240 1.1240 0.9192 0.9192 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.29359168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94318307
PAW double counting = 5908.50493857 -5847.05391221
entropy T*S EENTRO = 0.01501665
eigenvalues EBANDS = -567.55513658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24159319 eV
energy without entropy = -91.25660984 energy(sigma->0) = -91.24659874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1340223E-04 (-0.1803843E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0603327 magnetization
Broyden mixing:
rms(total) = 0.26827E-03 rms(broyden)= 0.26825E-03
rms(prec ) = 0.33472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0492
7.9598 4.8300 2.8056 2.8056 1.9550 1.9550 1.1120 1.1120 1.1355 1.1355
1.1089 1.1089 0.9260 0.9260 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.28908480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94300138
PAW double counting = 5908.49893131 -5847.04791875
entropy T*S EENTRO = 0.01502063
eigenvalues EBANDS = -567.55946534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24160659 eV
energy without entropy = -91.25662722 energy(sigma->0) = -91.24661347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2653503E-05 (-0.1487387E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0603327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.56275780
-Hartree energ DENC = -3075.28904243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94300756
PAW double counting = 5908.52210885 -5847.07107119
entropy T*S EENTRO = 0.01502292
eigenvalues EBANDS = -567.55954394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24160924 eV
energy without entropy = -91.25663217 energy(sigma->0) = -91.24661688
--------------------------------------------------------------------------------------------------------
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 -79.6986 2 -79.7441 3 -79.7036 4 -79.7572 5 -93.1315
6 -93.1975 7 -93.1285 8 -93.1478 9 -39.6971 10 -39.6448
11 -39.6968 12 -39.6252 13 -39.7270 14 -39.7247 15 -40.5610
16 -39.6018 17 -39.7563 18 -40.6215
E-fermi : -5.7337 XC(G=0): -2.5767 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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-16.766 20.574 0.041 0.026 -0.001 -0.052 -0.033 0.002
-0.032 0.041 -10.245 0.014 -0.040 12.655 -0.018 0.054
-0.021 0.026 0.014 -10.251 0.061 -0.018 12.662 -0.082
0.001 -0.001 -0.040 0.061 -10.353 0.054 -0.082 12.800
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total augmentation occupancy for first ion, spin component: 1
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0.111 0.105 2.254 -0.028 0.077 0.273 -0.019 0.055
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-0.002 -0.001 0.055 -0.084 0.422 0.016 -0.024 0.080
------------------------ 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 234.25901 1201.95617 -327.65447 -57.17057 -98.83450 -719.68030
Hartree 909.60518 1660.44478 505.23698 -49.77546 -65.46173 -468.08906
E(xc) -204.63405 -204.11022 -204.94222 0.01040 -0.15555 -0.65790
Local -1720.94598 -3422.55502 -766.27867 109.26714 158.58736 1162.86817
n-local 15.09261 15.02393 14.52704 -0.17424 0.74549 1.30524
augment 7.51614 6.93165 7.97801 -0.05980 0.09783 0.70967
Kinetic 748.74992 732.40059 761.69033 -2.39589 4.78913 22.64125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8241061 -2.3750700 -1.9099555 -0.2984230 -0.2319587 -0.9029318
in kB -4.5247188 -3.8052833 -3.0600874 -0.4781266 -0.3716390 -1.4466568
external PRESSURE = -3.7966965 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
-----------------------------------------------------------------------------------------------
-.337E+02 0.180E+03 0.658E+02 0.341E+02 -.193E+03 -.742E+02 -.337E+00 0.133E+02 0.831E+01 0.862E-04 -.320E-03 -.980E-04
-.166E+03 -.535E+02 0.134E+03 0.178E+03 0.569E+02 -.148E+03 -.119E+02 -.379E+01 0.131E+02 0.178E-04 -.863E-04 -.261E-05
0.830E+02 0.642E+02 -.206E+03 -.810E+02 -.705E+02 0.229E+03 -.209E+01 0.636E+01 -.222E+02 -.510E-04 -.142E-03 0.486E-03
0.114E+03 -.127E+03 0.508E+02 -.129E+03 0.130E+03 -.645E+02 0.148E+02 -.317E+01 0.136E+02 -.184E-03 0.280E-03 -.141E-03
0.113E+03 0.147E+03 -.108E+02 -.115E+03 -.149E+03 0.107E+02 0.249E+01 0.242E+01 0.881E-01 0.114E-03 0.201E-03 0.202E-03
-.163E+03 0.846E+02 0.397E+02 0.166E+03 -.866E+02 -.394E+02 -.349E+01 0.205E+01 -.280E+00 -.138E-03 -.409E-03 0.114E-03
0.104E+03 -.969E+02 -.136E+03 -.105E+03 0.990E+02 0.137E+03 0.106E+01 -.220E+01 -.132E+01 0.101E-03 -.255E-03 -.130E-04
-.664E+02 -.159E+03 0.637E+02 0.669E+02 0.162E+03 -.643E+02 -.767E+00 -.310E+01 0.363E+00 -.384E-03 0.274E-03 0.132E-03
0.899E+01 0.425E+02 -.278E+02 -.891E+01 -.453E+02 0.297E+02 -.543E-01 0.271E+01 -.177E+01 -.118E-04 -.576E-04 0.326E-04
0.446E+02 0.171E+02 0.278E+02 -.469E+02 -.171E+02 -.298E+02 0.241E+01 0.880E-01 0.203E+01 -.214E-04 -.734E-05 0.314E-05
-.283E+02 0.266E+02 0.396E+02 0.294E+02 -.280E+02 -.422E+02 -.108E+01 0.154E+01 0.259E+01 0.189E-04 -.578E-04 -.473E-04
-.441E+02 0.113E+02 -.292E+02 0.462E+02 -.114E+02 0.315E+02 -.205E+01 0.139E+00 -.237E+01 0.362E-04 -.200E-04 0.498E-04
0.508E+02 -.171E+02 -.116E+02 -.541E+02 0.177E+02 0.115E+02 0.315E+01 -.649E+00 0.104E+00 -.331E-04 -.430E-05 0.425E-04
-.943E+01 -.271E+02 -.476E+02 0.109E+02 0.285E+02 0.501E+02 -.148E+01 -.144E+01 -.242E+01 0.160E-04 0.337E-04 0.656E-04
-.114E+00 -.268E+02 0.184E+02 0.250E+01 0.309E+02 -.217E+02 -.221E+01 -.367E+01 0.305E+01 0.211E-04 0.161E-05 0.353E-04
0.524E+01 -.299E+02 0.457E+02 -.597E+01 0.313E+02 -.484E+02 0.100E+01 -.147E+01 0.264E+01 -.199E-04 0.625E-04 -.469E-04
-.341E+02 -.374E+02 -.191E+02 0.360E+02 0.394E+02 0.209E+02 -.183E+01 -.190E+01 -.180E+01 -.200E-04 0.650E-04 0.306E-04
0.221E+02 -.932E+01 -.858E+01 -.247E+02 0.545E+01 0.119E+02 0.230E+01 0.367E+01 -.303E+01 0.396E-04 0.254E-04 0.204E-04
-----------------------------------------------------------------------------------------------
0.158E+00 -.109E+02 -.106E+02 0.000E+00 -.542E-13 0.711E-14 -.148E+00 0.109E+02 0.107E+02 -.413E-03 -.416E-03 0.865E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70081 2.31777 4.92570 0.113006 0.070488 -0.097175
5.85249 4.67697 4.13894 0.051693 -0.358243 -0.077607
3.17491 3.51827 6.79298 -0.059380 -0.022732 0.043939
3.60374 5.66518 5.23170 0.111735 -0.000338 -0.059504
3.30307 2.22468 5.78171 0.063750 -0.029513 -0.081262
6.09215 3.08020 4.48878 -0.058741 0.028344 0.057151
2.95789 5.14384 6.63871 -0.093542 -0.092067 0.268370
5.01425 6.04339 4.47182 -0.249702 0.104855 -0.298501
3.32907 0.99010 6.59840 0.026607 -0.026913 0.098408
2.16066 2.19402 4.82339 0.030497 0.058309 0.000310
6.59993 2.37450 3.28065 -0.011470 0.133302 0.010521
7.06547 3.01246 5.61807 -0.033226 -0.022693 -0.031592
1.50737 5.44478 6.59503 -0.079250 0.028929 0.027225
3.64951 5.81308 7.77247 -0.028138 -0.032425 0.070920
3.48507 8.54495 4.59434 0.173964 0.473767 -0.267894
4.57340 6.72624 3.22263 0.267192 -0.140078 -0.025843
5.86072 6.92278 5.31554 0.034970 0.032818 0.092455
3.17035 8.03197 5.01973 -0.259964 -0.205810 0.270077
-----------------------------------------------------------------------------------
total drift: 0.009820 0.005426 0.020208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2416092437 eV
energy without entropy= -91.2566321672 energy(sigma->0) = -91.24661688
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.004 4.216
2 1.235 2.974 0.005 4.214
3 1.239 2.966 0.006 4.211
4 1.238 2.977 0.005 4.221
5 0.673 0.958 0.305 1.936
6 0.670 0.946 0.301 1.917
7 0.676 0.966 0.310 1.952
8 0.674 0.958 0.308 1.940
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.453
User time (sec): 157.649
System time (sec): 0.804
Elapsed time (sec): 158.656
Maximum memory used (kb): 889704.
Average memory used (kb): N/A
Minor page faults: 159707
Major page faults: 0
Voluntary context switches: 3786