iterations/neb0_image04_iter84_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 00:23:42
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 0.467 0.232 0.487- 5 1.64 6 1.65
2 0.517 0.484 0.404- 6 1.64 8 1.65
3 0.323 0.359 0.679- 7 1.64 5 1.65
4 0.343 0.605 0.577- 18 0.98 7 1.66
5 0.330 0.230 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.338 0.439- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.279 0.515 0.701- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.526 0.649 0.402- 16 1.47 17 1.49 15 1.52 2 1.65
9 0.329 0.107 0.662- 5 1.49
10 0.214 0.234 0.485- 5 1.49
11 0.649 0.282 0.317- 6 1.49
12 0.682 0.351 0.551- 6 1.50
13 0.132 0.531 0.697- 7 1.48
14 0.339 0.561 0.828- 7 1.48
15 0.399 0.732 0.392- 8 1.52
16 0.591 0.682 0.274- 8 1.47
17 0.605 0.697 0.518- 8 1.49
18 0.300 0.685 0.542- 4 0.98
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)
0.467169270 0.232198370 0.487048830
0.517110420 0.483992030 0.404034120
0.323128920 0.359230530 0.679019800
0.343312790 0.604776940 0.577220760
0.330249960 0.229875390 0.577149370
0.584049830 0.338042940 0.438682980
0.279210380 0.515220540 0.700807720
0.525919330 0.648928020 0.402248050
0.328974500 0.107383480 0.661536440
0.213813650 0.234165900 0.484663040
0.649124370 0.281671370 0.316808760
0.681784380 0.350505230 0.551143170
0.131854550 0.530595220 0.696678780
0.339027790 0.560975760 0.827743660
0.398828090 0.731509790 0.392374620
0.591004760 0.681643670 0.273998440
0.605350800 0.696950830 0.518376270
0.300172350 0.684851940 0.541523170
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)
0.46716927 0.23219837 0.48704883
0.51711042 0.48399203 0.40403412
0.32312892 0.35923053 0.67901980
0.34331279 0.60477694 0.57722076
0.33024996 0.22987539 0.57714937
0.58404983 0.33804294 0.43868298
0.27921038 0.51522054 0.70080772
0.52591933 0.64892802 0.40224805
0.32897450 0.10738348 0.66153644
0.21381365 0.23416590 0.48466304
0.64912437 0.28167137 0.31680876
0.68178438 0.35050523 0.55114317
0.13185455 0.53059522 0.69667878
0.33902779 0.56097576 0.82774366
0.39882809 0.73150979 0.39237462
0.59100476 0.68164367 0.27399844
0.60535080 0.69695083 0.51837627
0.30017235 0.68485194 0.54152317
position of ions in cartesian coordinates (Angst):
4.67169270 2.32198370 4.87048830
5.17110420 4.83992030 4.04034120
3.23128920 3.59230530 6.79019800
3.43312790 6.04776940 5.77220760
3.30249960 2.29875390 5.77149370
5.84049830 3.38042940 4.38682980
2.79210380 5.15220540 7.00807720
5.25919330 6.48928020 4.02248050
3.28974500 1.07383480 6.61536440
2.13813650 2.34165900 4.84663040
6.49124370 2.81671370 3.16808760
6.81784380 3.50505230 5.51143170
1.31854550 5.30595220 6.96678780
3.39027790 5.60975760 8.27743660
3.98828090 7.31509790 3.92374620
5.91004760 6.81643670 2.73998440
6.05350800 6.96950830 5.18376270
3.00172350 6.84851940 5.41523170
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4060 (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) : 0.3705242E+03 (-0.1431321E+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 = 1054.22163177
-Hartree energ DENC = -2847.29796869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24249133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00317401
eigenvalues EBANDS = -269.36357268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.52422570 eV
energy without entropy = 370.52739972 energy(sigma->0) = 370.52528371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3654977E+03 (-0.3517396E+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 = 1054.22163177
-Hartree energ DENC = -2847.29796869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24249133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00361009
eigenvalues EBANDS = -634.86803175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.02655074 eV
energy without entropy = 5.02294065 energy(sigma->0) = 5.02534737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1004066E+03 (-0.1000832E+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 = 1054.22163177
-Hartree energ DENC = -2847.29796869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24249133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02561493
eigenvalues EBANDS = -735.29662091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38003358 eV
energy without entropy = -95.40564851 energy(sigma->0) = -95.38857189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4413357E+01 (-0.4403333E+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 = 1054.22163177
-Hartree energ DENC = -2847.29796869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24249133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03700330
eigenvalues EBANDS = -739.72136629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79339059 eV
energy without entropy = -99.83039389 energy(sigma->0) = -99.80572502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8501848E-01 (-0.8497740E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6677789 magnetization
Broyden mixing:
rms(total) = 0.22160E+01 rms(broyden)= 0.22150E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -2847.29796869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24249133
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03641727
eigenvalues EBANDS = -739.80579875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.87840907 eV
energy without entropy = -99.91482635 energy(sigma->0) = -99.89054817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8479936E+01 (-0.2989309E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1147172 magnetization
Broyden mixing:
rms(total) = 0.11587E+01 rms(broyden)= 0.11583E+01
rms(prec ) = 0.12951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
1.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -2949.44107427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86878655
PAW double counting = 3099.26129415 -3037.66114900
entropy T*S EENTRO = 0.02314585
eigenvalues EBANDS = -634.30625971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39847347 eV
energy without entropy = -91.42161932 energy(sigma->0) = -91.40618875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8544499E+00 (-0.1737785E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0277328 magnetization
Broyden mixing:
rms(total) = 0.47903E+00 rms(broyden)= 0.47896E+00
rms(prec ) = 0.58818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1276 1.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -2976.36247251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97344643
PAW double counting = 4718.87343349 -4657.39661162
entropy T*S EENTRO = 0.01950356
eigenvalues EBANDS = -608.50810587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54402355 eV
energy without entropy = -90.56352711 energy(sigma->0) = -90.55052474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3988771E+00 (-0.5630484E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0494613 magnetization
Broyden mixing:
rms(total) = 0.16344E+00 rms(broyden)= 0.16342E+00
rms(prec ) = 0.22872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.1877 1.1065 1.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -2992.05548460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22493042
PAW double counting = 5434.58168824 -5373.11173878
entropy T*S EENTRO = 0.01744120
eigenvalues EBANDS = -593.65876587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14514642 eV
energy without entropy = -90.16258762 energy(sigma->0) = -90.15096015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9395881E-01 (-0.1330607E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0528104 magnetization
Broyden mixing:
rms(total) = 0.43640E-01 rms(broyden)= 0.43618E-01
rms(prec ) = 0.91340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
2.4115 1.1057 1.1057 1.5369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3008.33896147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22957005
PAW double counting = 5719.84223415 -5658.42513585
entropy T*S EENTRO = 0.01487948
eigenvalues EBANDS = -578.23055694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05118761 eV
energy without entropy = -90.06606709 energy(sigma->0) = -90.05614744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9279474E-02 (-0.5752228E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0411058 magnetization
Broyden mixing:
rms(total) = 0.34865E-01 rms(broyden)= 0.34850E-01
rms(prec ) = 0.59080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
2.3583 2.3583 0.9372 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3018.32465651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63352982
PAW double counting = 5753.92434910 -5692.52168572
entropy T*S EENTRO = 0.01323064
eigenvalues EBANDS = -568.62345842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04190813 eV
energy without entropy = -90.05513877 energy(sigma->0) = -90.04631835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4177044E-02 (-0.1327295E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0471496 magnetization
Broyden mixing:
rms(total) = 0.13694E-01 rms(broyden)= 0.13689E-01
rms(prec ) = 0.32598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
2.6502 2.1638 0.9709 1.2307 1.1800 1.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3019.06257370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53281957
PAW double counting = 5680.84526078 -5619.39640240
entropy T*S EENTRO = 0.01330508
eigenvalues EBANDS = -567.83527747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04608518 eV
energy without entropy = -90.05939026 energy(sigma->0) = -90.05052021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2180285E-02 (-0.4643648E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0485336 magnetization
Broyden mixing:
rms(total) = 0.13586E-01 rms(broyden)= 0.13583E-01
rms(prec ) = 0.24428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5673
2.7026 2.7026 0.9509 1.2011 1.2011 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3021.78908744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62328046
PAW double counting = 5691.09424659 -5629.63956717
entropy T*S EENTRO = 0.01315333
eigenvalues EBANDS = -565.20707420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04826546 eV
energy without entropy = -90.06141879 energy(sigma->0) = -90.05264991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3536612E-02 (-0.2088009E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0463061 magnetization
Broyden mixing:
rms(total) = 0.74527E-02 rms(broyden)= 0.74506E-02
rms(prec ) = 0.14657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
3.9549 2.4306 2.3092 0.9349 1.0863 1.0863 1.0492 1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3023.05433504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62904623
PAW double counting = 5683.65169088 -5622.19471291
entropy T*S EENTRO = 0.01284523
eigenvalues EBANDS = -563.95311943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05180207 eV
energy without entropy = -90.06464730 energy(sigma->0) = -90.05608382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3473458E-02 (-0.1215758E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0453296 magnetization
Broyden mixing:
rms(total) = 0.60948E-02 rms(broyden)= 0.60930E-02
rms(prec ) = 0.92633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
4.5637 2.4428 2.4428 1.1797 1.1797 1.0891 0.8953 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.57594514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66967842
PAW double counting = 5696.59027662 -5635.13270983
entropy T*S EENTRO = 0.01276492
eigenvalues EBANDS = -562.47612350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05527553 eV
energy without entropy = -90.06804045 energy(sigma->0) = -90.05953051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.2601770E-02 (-0.3983717E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0449316 magnetization
Broyden mixing:
rms(total) = 0.39042E-02 rms(broyden)= 0.39034E-02
rms(prec ) = 0.59642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8562
5.7795 2.7223 2.2001 1.7015 1.0768 1.0768 1.1200 1.1200 0.9283 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.90173892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67126867
PAW double counting = 5693.18144608 -5631.72593230
entropy T*S EENTRO = 0.01280239
eigenvalues EBANDS = -562.15250620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05787730 eV
energy without entropy = -90.07067970 energy(sigma->0) = -90.06214477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1423132E-02 (-0.5199700E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0463996 magnetization
Broyden mixing:
rms(total) = 0.30711E-02 rms(broyden)= 0.30682E-02
rms(prec ) = 0.43168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
6.1882 3.0450 2.5056 1.9451 1.1025 1.1025 1.1760 1.1760 1.1159 0.9153
0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.73709193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65337805
PAW double counting = 5687.59152999 -5626.13301287
entropy T*S EENTRO = 0.01285011
eigenvalues EBANDS = -562.30373676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05930043 eV
energy without entropy = -90.07215055 energy(sigma->0) = -90.06358381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.9572875E-03 (-0.2075727E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0462857 magnetization
Broyden mixing:
rms(total) = 0.14113E-02 rms(broyden)= 0.14103E-02
rms(prec ) = 0.18350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
6.7732 3.4939 2.5203 2.1659 1.0877 1.0877 1.4218 1.1390 1.1390 0.8936
0.8936 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.79679128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65388479
PAW double counting = 5690.45655366 -5628.99920956
entropy T*S EENTRO = 0.01280343
eigenvalues EBANDS = -562.24428172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06025772 eV
energy without entropy = -90.07306115 energy(sigma->0) = -90.06452553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2698915E-03 (-0.3561311E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0462459 magnetization
Broyden mixing:
rms(total) = 0.78468E-03 rms(broyden)= 0.78444E-03
rms(prec ) = 0.10272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0413
7.3156 3.9810 2.5625 2.5625 1.8299 1.0827 1.0827 1.1440 1.1440 1.0221
1.0221 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.76332823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65177701
PAW double counting = 5690.82801344 -5629.37061855
entropy T*S EENTRO = 0.01281646
eigenvalues EBANDS = -562.27597070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06052761 eV
energy without entropy = -90.07334407 energy(sigma->0) = -90.06479977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1633616E-03 (-0.2990485E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0460368 magnetization
Broyden mixing:
rms(total) = 0.39486E-03 rms(broyden)= 0.39451E-03
rms(prec ) = 0.51704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
7.4802 4.2799 2.6402 2.4439 1.8769 1.0775 1.0775 1.1472 1.1472 1.2050
0.9678 0.9678 0.9051 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.76043165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65239334
PAW double counting = 5692.29954964 -5630.84233321
entropy T*S EENTRO = 0.01281973
eigenvalues EBANDS = -562.27947180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06069097 eV
energy without entropy = -90.07351071 energy(sigma->0) = -90.06496422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2528489E-04 (-0.2554491E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0459993 magnetization
Broyden mixing:
rms(total) = 0.36320E-03 rms(broyden)= 0.36315E-03
rms(prec ) = 0.44692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.6654 4.4837 2.6711 2.3504 1.9650 1.0942 1.0942 1.4582 1.1670 1.1670
1.2159 1.0369 1.0369 0.9200 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.76679135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65279510
PAW double counting = 5692.39412193 -5630.93697904
entropy T*S EENTRO = 0.01281458
eigenvalues EBANDS = -562.27346046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06071626 eV
energy without entropy = -90.07353084 energy(sigma->0) = -90.06498779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3231240E-04 (-0.5795458E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0460204 magnetization
Broyden mixing:
rms(total) = 0.34769E-03 rms(broyden)= 0.34758E-03
rms(prec ) = 0.43675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
7.8533 4.7151 2.9357 2.4804 2.3480 1.7941 1.0675 1.0675 1.1296 1.1296
1.1084 1.1084 0.9760 0.9760 0.8804 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.76409755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65265301
PAW double counting = 5691.81793129 -5630.36067076
entropy T*S EENTRO = 0.01281227
eigenvalues EBANDS = -562.27615979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06074857 eV
energy without entropy = -90.07356084 energy(sigma->0) = -90.06501933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7909620E-05 (-0.1669423E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0460204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.22163177
-Hartree energ DENC = -3024.75921618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65238228
PAW double counting = 5691.50961472 -5630.05223625
entropy T*S EENTRO = 0.01281639
eigenvalues EBANDS = -562.28090041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06075648 eV
energy without entropy = -90.07357287 energy(sigma->0) = -90.06502861
--------------------------------------------------------------------------------------------------------
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 -79.6114 2 -79.4287 3 -79.7673 4 -79.9050 5 -93.1263
6 -93.0278 7 -93.1347 8 -92.5697 9 -39.7045 10 -39.6163
11 -39.5547 12 -39.4906 13 -39.8138 14 -39.7251 15 -39.5063
16 -39.2109 17 -39.4788 18 -44.1181
E-fermi : -5.5984 XC(G=0): -2.6162 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4303 2.00000
2 -23.9869 2.00000
3 -23.6408 2.00000
4 -23.2400 2.00000
5 -14.1200 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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--------------------------------------------------------------------------------------------------------
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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-16.744 20.544 0.061 0.026 -0.014 -0.077 -0.033 0.018
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-0.021 0.026 0.017 -10.240 0.063 -0.023 12.648 -0.085
0.011 -0.014 -0.042 0.063 -10.316 0.057 -0.085 12.749
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total augmentation occupancy for first ion, spin component: 1
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0.167 0.155 2.286 -0.037 0.082 0.295 -0.024 0.058
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-0.016 -0.007 0.058 -0.085 0.393 0.017 -0.024 0.072
------------------------ 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 -67.70645 1226.94976 -105.02382 -49.73070 -120.81339 -689.75696
Hartree 705.98147 1610.70421 708.07223 -26.18025 -63.71615 -494.25876
E(xc) -204.44022 -203.52867 -204.54951 -0.08411 -0.24771 -0.49012
Local -1225.32625 -3381.05701 -1198.09997 68.30613 174.54847 1172.84430
n-local 15.03466 16.37011 16.64074 -1.14267 -0.12914 1.00152
augment 7.87647 5.96471 8.04867 0.65134 0.57781 0.26268
Kinetic 759.16891 713.02847 765.94701 9.33207 9.78379 8.97705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8783630 -4.0353696 -1.4315932 1.1518100 0.0036878 -1.4202853
in kB -3.0094706 -6.4653777 -2.2936662 1.8454038 0.0059085 -2.2755489
external PRESSURE = -3.9228382 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
-----------------------------------------------------------------------------------------------
-.513E+02 0.197E+03 0.663E+02 0.558E+02 -.217E+03 -.748E+02 -.450E+01 0.195E+02 0.844E+01 -.151E-03 0.116E-03 -.169E-04
-.464E+02 -.337E+02 0.140E+03 0.321E+02 0.303E+02 -.146E+03 0.143E+02 0.315E+01 0.629E+01 -.660E-04 0.500E-04 -.345E-03
0.551E+02 0.742E+02 -.176E+03 -.476E+02 -.806E+02 0.191E+03 -.752E+01 0.640E+01 -.156E+02 -.357E-03 -.167E-03 0.177E-05
0.374E+02 -.137E+03 -.125E+02 -.922E+01 0.123E+03 0.333E+01 -.284E+02 0.149E+02 0.926E+01 -.203E-03 0.521E-04 0.218E-03
0.111E+03 0.146E+03 -.112E+02 -.114E+03 -.148E+03 0.104E+02 0.252E+01 0.226E+01 0.793E+00 -.614E-03 -.168E-04 0.329E-03
-.171E+03 0.595E+02 0.472E+02 0.175E+03 -.601E+02 -.470E+02 -.385E+01 0.697E+00 -.208E+00 0.307E-04 0.117E-02 -.482E-03
0.107E+03 -.675E+02 -.145E+03 -.109E+03 0.697E+02 0.147E+03 0.202E+01 -.212E+01 -.218E+01 -.256E-03 -.213E-03 0.407E-03
-.545E+02 -.148E+03 0.601E+02 0.583E+02 0.153E+03 -.622E+02 -.388E+01 -.450E+01 0.208E+01 0.298E-04 -.804E-03 -.185E-03
0.951E+01 0.428E+02 -.269E+02 -.949E+01 -.454E+02 0.287E+02 0.303E-01 0.262E+01 -.182E+01 -.643E-04 -.156E-04 -.163E-04
0.458E+02 0.158E+02 0.272E+02 -.483E+02 -.158E+02 -.292E+02 0.246E+01 -.927E-01 0.198E+01 -.191E-04 -.158E-04 0.416E-04
-.321E+02 0.214E+02 0.395E+02 0.334E+02 -.226E+02 -.420E+02 -.138E+01 0.119E+01 0.258E+01 0.296E-04 0.164E-04 -.209E-04
-.467E+02 0.425E+01 -.276E+02 0.487E+02 -.393E+01 0.299E+02 -.202E+01 -.233E+00 -.235E+01 0.443E-04 0.300E-04 -.372E-04
0.513E+02 -.105E+02 -.128E+02 -.546E+02 0.108E+02 0.128E+02 0.317E+01 -.326E+00 0.101E+00 0.142E-04 -.198E-04 0.512E-04
-.706E+01 -.195E+02 -.491E+02 0.840E+01 0.205E+02 0.521E+02 -.135E+01 -.102E+01 -.279E+01 -.547E-04 0.477E-05 0.101E-04
0.209E+02 -.372E+02 0.238E+02 -.229E+02 0.385E+02 -.243E+02 0.230E+01 -.164E+01 0.301E+00 0.899E-04 0.119E-05 -.360E-04
-.223E+02 -.218E+02 0.389E+02 0.240E+02 0.226E+02 -.419E+02 -.134E+01 -.702E+00 0.277E+01 -.300E-04 -.301E-04 0.439E-04
-.346E+02 -.288E+02 -.223E+02 0.363E+02 0.299E+02 0.247E+02 -.165E+01 -.100E+01 -.246E+01 -.516E-04 -.210E-04 -.826E-04
0.529E+02 -.890E+02 0.297E+02 -.563E+02 0.953E+02 -.326E+02 0.338E+01 -.668E+01 0.315E+01 -.126E-03 0.269E-03 -.890E-04
-----------------------------------------------------------------------------------------------
0.257E+02 -.324E+02 -.104E+02 -.128E-12 -.426E-13 -.107E-12 -.257E+02 0.324E+02 0.103E+02 -.175E-02 0.403E-03 -.207E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67169 2.32198 4.87049 0.063756 0.043655 -0.031136
5.17110 4.83992 4.04034 0.060919 -0.254644 -0.116417
3.23129 3.59231 6.79020 0.026273 -0.040702 0.012751
3.43313 6.04777 5.77221 -0.234270 0.298182 0.134932
3.30250 2.29875 5.77149 -0.123274 0.048112 -0.016307
5.84050 3.38043 4.38683 -0.036086 0.169248 0.016149
2.79210 5.15221 7.00808 0.003705 0.035791 -0.042748
5.25919 6.48928 4.02248 -0.146939 0.151565 -0.041641
3.28975 1.07383 6.61536 0.055718 0.011138 -0.041181
2.13814 2.34166 4.84663 -0.064349 -0.023873 -0.005030
6.49124 2.81671 3.16809 -0.094914 0.019692 0.069341
6.81784 3.50505 5.51143 -0.005635 0.090833 -0.080960
1.31855 5.30595 6.96679 -0.189105 -0.033220 0.093390
3.39028 5.60976 8.27744 -0.002064 -0.032633 0.226583
3.98828 7.31510 3.92375 0.258083 -0.296901 -0.166149
5.91005 6.81644 2.73998 0.376284 0.097626 -0.252630
6.05351 6.96951 5.18376 0.057708 0.075168 -0.007546
3.00172 6.84852 5.41523 -0.005810 -0.359037 0.248598
-----------------------------------------------------------------------------------
total drift: -0.007331 0.006054 -0.012914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0607564817 eV
energy without entropy= -90.0735728712 energy(sigma->0) = -90.06502861
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.976 0.005 4.212
3 1.235 2.977 0.005 4.216
4 1.244 2.958 0.010 4.212
5 0.672 0.957 0.306 1.935
6 0.669 0.950 0.304 1.922
7 0.676 0.969 0.304 1.949
8 0.681 0.961 0.210 1.852
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 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 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
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): 159.640
User time (sec): 158.756
System time (sec): 0.884
Elapsed time (sec): 159.833
Maximum memory used (kb): 890120.
Average memory used (kb): N/A
Minor page faults: 165779
Major page faults: 0
Voluntary context switches: 2686