iterations/neb0_image03_iter232_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:19:33
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 0.456 0.268 0.490- 6 1.63 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.700- 5 1.64 7 1.65
4 0.312 0.617 0.633- 18 1.00 7 1.65
5 0.323 0.239 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.352 0.430- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.256 0.504 0.739- 14 1.48 13 1.49 4 1.65 3 1.65
8 0.565 0.658 0.361- 15 1.48 17 1.49 16 1.50 2 1.65
9 0.341 0.107 0.649- 5 1.49
10 0.207 0.240 0.490- 5 1.49
11 0.642 0.270 0.320- 6 1.49
12 0.683 0.376 0.537- 6 1.49
13 0.107 0.508 0.740- 7 1.49
14 0.316 0.537 0.870- 7 1.48
15 0.438 0.724 0.327- 8 1.48
16 0.667 0.684 0.255- 8 1.50
17 0.618 0.709 0.490- 8 1.49
18 0.259 0.633 0.550- 4 1.00
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)
0.455841220 0.267871640 0.489810560
0.533704250 0.495339750 0.368103990
0.303530100 0.351510500 0.699984300
0.312434910 0.617331610 0.633170190
0.323406270 0.238703050 0.582553590
0.582693360 0.351525060 0.429695530
0.255588730 0.504435730 0.738572120
0.565098460 0.657515270 0.360803740
0.341174900 0.106530430 0.649068650
0.206599410 0.239617190 0.489785730
0.642219910 0.270417220 0.320353590
0.682778750 0.376389320 0.537329050
0.106615480 0.508293730 0.739573670
0.316456420 0.536699090 0.870006690
0.437612060 0.723964590 0.326747750
0.666941080 0.684388250 0.254690720
0.617905910 0.708662060 0.490384820
0.259484970 0.633323560 0.550422970
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)
0.45584122 0.26787164 0.48981056
0.53370425 0.49533975 0.36810399
0.30353010 0.35151050 0.69998430
0.31243491 0.61733161 0.63317019
0.32340627 0.23870305 0.58255359
0.58269336 0.35152506 0.42969553
0.25558873 0.50443573 0.73857212
0.56509846 0.65751527 0.36080374
0.34117490 0.10653043 0.64906865
0.20659941 0.23961719 0.48978573
0.64221991 0.27041722 0.32035359
0.68277875 0.37638932 0.53732905
0.10661548 0.50829373 0.73957367
0.31645642 0.53669909 0.87000669
0.43761206 0.72396459 0.32674775
0.66694108 0.68438825 0.25469072
0.61790591 0.70866206 0.49038482
0.25948497 0.63332356 0.55042297
position of ions in cartesian coordinates (Angst):
4.55841220 2.67871640 4.89810560
5.33704250 4.95339750 3.68103990
3.03530100 3.51510500 6.99984300
3.12434910 6.17331610 6.33170190
3.23406270 2.38703050 5.82553590
5.82693360 3.51525060 4.29695530
2.55588730 5.04435730 7.38572120
5.65098460 6.57515270 3.60803740
3.41174900 1.06530430 6.49068650
2.06599410 2.39617190 4.89785730
6.42219910 2.70417220 3.20353590
6.82778750 3.76389320 5.37329050
1.06615480 5.08293730 7.39573670
3.16456420 5.36699090 8.70006690
4.37612060 7.23964590 3.26747750
6.66941080 6.84388250 2.54690720
6.17905910 7.08662060 4.90384820
2.59484970 6.33323560 5.50422970
--------------------------------------------------------------------------------------------------------
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 1347
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) : 0.3627893E+03 (-0.1432044E+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 = 843.40767958
-Hartree energ DENC = -2638.96575340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75014721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01037544
eigenvalues EBANDS = -274.13792609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.78934074 eV
energy without entropy = 362.77896530 energy(sigma->0) = 362.78588226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3615138E+03 (-0.3502762E+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 = 843.40767958
-Hartree energ DENC = -2638.96575340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75014721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00503417
eigenvalues EBANDS = -635.64635945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.27556610 eV
energy without entropy = 1.27053193 energy(sigma->0) = 1.27388805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9720628E+02 (-0.9687110E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2638.96575340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75014721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02293635
eigenvalues EBANDS = -732.87054073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93071299 eV
energy without entropy = -95.95364935 energy(sigma->0) = -95.93835844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4313868E+01 (-0.4302203E+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 = 843.40767958
-Hartree energ DENC = -2638.96575340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75014721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624049
eigenvalues EBANDS = -737.18771307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24458120 eV
energy without entropy = -100.27082169 energy(sigma->0) = -100.25332803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8577382E-01 (-0.8573848E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6658291 magnetization
Broyden mixing:
rms(total) = 0.22215E+01 rms(broyden)= 0.22205E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2638.96575340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75014721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02599175
eigenvalues EBANDS = -737.27323816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33035502 eV
energy without entropy = -100.35634677 energy(sigma->0) = -100.33901894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8617866E+01 (-0.3108969E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1022995 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2742.18203031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50454808
PAW double counting = 3106.83568873 -3045.24456830
entropy T*S EENTRO = 0.02534620
eigenvalues EBANDS = -630.69430458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71248941 eV
energy without entropy = -91.73783561 energy(sigma->0) = -91.72093814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8475570E+00 (-0.1778256E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0181396 magnetization
Broyden mixing:
rms(total) = 0.48469E+00 rms(broyden)= 0.48462E+00
rms(prec ) = 0.59306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1284 1.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2768.35125311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58947075
PAW double counting = 4728.11507924 -4666.62959422
entropy T*S EENTRO = 0.02445033
eigenvalues EBANDS = -605.65591614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86493239 eV
energy without entropy = -90.88938272 energy(sigma->0) = -90.87308250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3954180E+00 (-0.5785002E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0404264 magnetization
Broyden mixing:
rms(total) = 0.16765E+00 rms(broyden)= 0.16763E+00
rms(prec ) = 0.23065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.1913 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2783.82608490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85761845
PAW double counting = 5454.10125680 -5392.61994384
entropy T*S EENTRO = 0.02417079
eigenvalues EBANDS = -591.04936247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46951440 eV
energy without entropy = -90.49368519 energy(sigma->0) = -90.47757133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9067261E-01 (-0.1301986E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0437558 magnetization
Broyden mixing:
rms(total) = 0.43873E-01 rms(broyden)= 0.43852E-01
rms(prec ) = 0.89082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3827 1.1066 1.1066 1.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2799.88649619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88240506
PAW double counting = 5754.05928065 -5692.63212797
entropy T*S EENTRO = 0.02352845
eigenvalues EBANDS = -575.86826257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37884179 eV
energy without entropy = -90.40237024 energy(sigma->0) = -90.38668461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6963711E-02 (-0.4784558E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0333680 magnetization
Broyden mixing:
rms(total) = 0.33598E-01 rms(broyden)= 0.33583E-01
rms(prec ) = 0.58381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
2.1881 2.1881 0.9121 1.1168 1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2808.42921300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24799829
PAW double counting = 5793.52097561 -5732.10781931
entropy T*S EENTRO = 0.02281020
eigenvalues EBANDS = -567.66946065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37187808 eV
energy without entropy = -90.39468829 energy(sigma->0) = -90.37948148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4229366E-02 (-0.7874088E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0368839 magnetization
Broyden mixing:
rms(total) = 0.12074E-01 rms(broyden)= 0.12069E-01
rms(prec ) = 0.33762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.6515 2.1221 1.0526 1.0526 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2809.43899661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19129432
PAW double counting = 5737.93453641 -5676.48679570
entropy T*S EENTRO = 0.02300371
eigenvalues EBANDS = -566.64198035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37610745 eV
energy without entropy = -90.39911116 energy(sigma->0) = -90.38377535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3238482E-02 (-0.5262371E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0385302 magnetization
Broyden mixing:
rms(total) = 0.11938E-01 rms(broyden)= 0.11933E-01
rms(prec ) = 0.23580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.7699 2.7699 1.1937 1.1937 0.9774 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2812.29955941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28193347
PAW double counting = 5740.93987035 -5679.48295964
entropy T*S EENTRO = 0.02272832
eigenvalues EBANDS = -563.88418979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37934593 eV
energy without entropy = -90.40207425 energy(sigma->0) = -90.38692204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.4255206E-02 (-0.1745868E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0382692 magnetization
Broyden mixing:
rms(total) = 0.90292E-02 rms(broyden)= 0.90274E-02
rms(prec ) = 0.15039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
3.4989 2.4522 2.0891 0.9223 1.0794 1.0794 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2813.54037515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27038093
PAW double counting = 5719.64490534 -5658.17919159
entropy T*S EENTRO = 0.02226569
eigenvalues EBANDS = -562.64441713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38360114 eV
energy without entropy = -90.40586683 energy(sigma->0) = -90.39102303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2821764E-02 (-0.1065470E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0367827 magnetization
Broyden mixing:
rms(total) = 0.57828E-02 rms(broyden)= 0.57812E-02
rms(prec ) = 0.91534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
4.2539 2.4563 2.4563 1.1613 1.1613 1.0588 0.9004 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2814.80194462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31414061
PAW double counting = 5736.37392232 -5674.91008834
entropy T*S EENTRO = 0.02210686
eigenvalues EBANDS = -561.42739051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38642290 eV
energy without entropy = -90.40852976 energy(sigma->0) = -90.39379186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2372039E-02 (-0.4672879E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0365180 magnetization
Broyden mixing:
rms(total) = 0.26732E-02 rms(broyden)= 0.26714E-02
rms(prec ) = 0.48035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
5.5956 2.6689 2.3273 1.7123 1.0510 1.0510 1.1220 1.1220 0.9483 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.19545586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31782234
PAW double counting = 5734.67491283 -5673.21232698
entropy T*S EENTRO = 0.02211866
eigenvalues EBANDS = -561.03869670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38879494 eV
energy without entropy = -90.41091360 energy(sigma->0) = -90.39616783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1377495E-02 (-0.2473996E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0374305 magnetization
Broyden mixing:
rms(total) = 0.23297E-02 rms(broyden)= 0.23286E-02
rms(prec ) = 0.34901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
5.7605 2.8585 2.5362 1.0672 1.0672 1.4630 1.4630 1.1588 1.1588 0.9117
0.9650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.15144347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30588896
PAW double counting = 5731.52336764 -5670.05891674
entropy T*S EENTRO = 0.02212723
eigenvalues EBANDS = -561.07402682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39017243 eV
energy without entropy = -90.41229966 energy(sigma->0) = -90.39754818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7271962E-03 (-0.1099811E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0370826 magnetization
Broyden mixing:
rms(total) = 0.10317E-02 rms(broyden)= 0.10306E-02
rms(prec ) = 0.16432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
6.3570 2.9649 2.2847 2.2847 1.6648 1.0641 1.0641 1.1447 1.1447 1.1168
0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.22027684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30712297
PAW double counting = 5733.88278704 -5672.41949345
entropy T*S EENTRO = 0.02205779
eigenvalues EBANDS = -561.00592790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39089963 eV
energy without entropy = -90.41295741 energy(sigma->0) = -90.39825222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3790930E-03 (-0.6260700E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0370927 magnetization
Broyden mixing:
rms(total) = 0.96330E-03 rms(broyden)= 0.96289E-03
rms(prec ) = 0.12687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.0246 3.7502 2.5727 2.1563 1.4531 1.0694 1.0694 1.1206 1.1206 0.9351
0.9351 1.0525 1.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.15832169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30289473
PAW double counting = 5733.37014408 -5671.90662074
entropy T*S EENTRO = 0.02201395
eigenvalues EBANDS = -561.06421982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39127872 eV
energy without entropy = -90.41329267 energy(sigma->0) = -90.39861671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6078541E-04 (-0.6302485E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0371349 magnetization
Broyden mixing:
rms(total) = 0.55678E-03 rms(broyden)= 0.55672E-03
rms(prec ) = 0.76203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
7.2478 3.9701 2.5279 2.2883 1.4544 1.4544 1.4555 1.0734 1.0734 1.1223
1.1223 1.0133 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.15525568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30264718
PAW double counting = 5733.46333133 -5671.99971356
entropy T*S EENTRO = 0.02203018
eigenvalues EBANDS = -561.06720974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39133951 eV
energy without entropy = -90.41336969 energy(sigma->0) = -90.39868290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.8126775E-04 (-0.2351436E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0372732 magnetization
Broyden mixing:
rms(total) = 0.55447E-03 rms(broyden)= 0.55374E-03
rms(prec ) = 0.72527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9817
7.6044 4.3869 2.6418 2.4842 1.8010 1.1077 1.1077 1.2123 1.2123 1.0523
1.0523 1.1913 1.0140 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.13540501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30175129
PAW double counting = 5733.03794252 -5671.57409389
entropy T*S EENTRO = 0.02206376
eigenvalues EBANDS = -561.08651023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39142078 eV
energy without entropy = -90.41348454 energy(sigma->0) = -90.39877536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2787302E-04 (-0.3679239E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0372364 magnetization
Broyden mixing:
rms(total) = 0.39397E-03 rms(broyden)= 0.39394E-03
rms(prec ) = 0.50180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.7283 4.5771 2.7744 2.3751 2.0344 1.6556 1.1454 1.1454 1.0085 1.0085
0.9065 0.9065 1.0513 1.0513 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.14393792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30247259
PAW double counting = 5733.33242657 -5671.86879871
entropy T*S EENTRO = 0.02204538
eigenvalues EBANDS = -561.07848733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39144865 eV
energy without entropy = -90.41349403 energy(sigma->0) = -90.39879711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8083245E-05 (-0.2506661E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0372364 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.40767958
-Hartree energ DENC = -2815.14522334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30258347
PAW double counting = 5733.40015432 -5671.93656727
entropy T*S EENTRO = 0.02203325
eigenvalues EBANDS = -561.07726793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39145673 eV
energy without entropy = -90.41348998 energy(sigma->0) = -90.39880115
--------------------------------------------------------------------------------------------------------
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 -79.6769 2 -79.6045 3 -79.6068 4 -79.6983 5 -93.1045
6 -93.0534 7 -92.9518 8 -92.6975 9 -39.6237 10 -39.6063
11 -39.5711 12 -39.5936 13 -39.5680 14 -39.6023 15 -39.7890
16 -39.6175 17 -39.6358 18 -43.7782
E-fermi : -5.7569 XC(G=0): -2.6714 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1761 2.00000
2 -23.9531 2.00000
3 -23.6044 2.00000
4 -23.2993 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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-16.763 20.569 0.035 0.020 -0.001 -0.044 -0.025 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -94.63776 868.42486 69.61848 60.45731 -133.08180 -594.31407
Hartree 674.13330 1331.01597 809.99740 26.37770 -66.86370 -444.19355
E(xc) -204.22489 -203.54881 -204.11069 0.09994 -0.18701 -0.20904
Local -1166.45423 -2761.10525 -1457.44020 -83.64040 190.56058 1034.64005
n-local 16.32751 16.46864 17.44604 -0.20014 -0.40554 0.69910
augment 7.75169 6.96434 6.96950 -0.07545 0.47411 -0.19820
Kinetic 756.32171 731.40361 746.22074 -3.01842 9.38394 3.14156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2496118 -2.8435888 -3.7656604 0.0005271 -0.1194223 -0.4341551
in kB -5.2064543 -4.5559336 -6.0332557 0.0008445 -0.1913356 -0.6955934
external PRESSURE = -5.2652145 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.151E+03 0.550E+02 0.341E+02 -.162E+03 -.614E+02 -.523E+00 0.113E+02 0.648E+01 -.467E-04 -.365E-03 0.118E-03
-.142E+02 -.426E+02 0.126E+03 -.160E+01 0.393E+02 -.137E+03 0.158E+02 0.325E+01 0.109E+02 0.189E-03 0.273E-03 0.122E-03
0.462E+02 0.829E+02 -.153E+03 -.406E+02 -.901E+02 0.169E+03 -.558E+01 0.717E+01 -.160E+02 -.340E-03 -.632E-04 0.373E-03
-.652E+01 -.178E+03 -.165E+02 0.381E+02 0.194E+03 0.278E+02 -.320E+02 -.163E+02 -.125E+02 0.444E-05 0.648E-03 0.212E-03
0.928E+02 0.145E+03 0.454E+01 -.954E+02 -.148E+03 -.510E+01 0.268E+01 0.256E+01 0.458E+00 -.213E-03 0.316E-03 0.673E-03
-.154E+03 0.656E+02 0.300E+02 0.158E+03 -.664E+02 -.301E+02 -.406E+01 0.751E+00 0.568E-01 0.407E-03 -.635E-03 0.245E-03
0.954E+02 -.468E+02 -.136E+03 -.975E+02 0.488E+02 0.138E+03 0.196E+01 -.220E+01 -.154E+01 0.165E-04 -.366E-03 -.577E-04
-.501E+02 -.140E+03 0.441E+02 0.508E+02 0.144E+03 -.441E+02 -.563E+00 -.352E+01 -.797E-02 -.235E-04 0.866E-03 0.440E-05
0.284E+01 0.455E+02 -.203E+02 -.246E+01 -.482E+02 0.217E+02 -.384E+00 0.282E+01 -.142E+01 -.662E-04 -.698E-04 0.394E-04
0.435E+02 0.160E+02 0.277E+02 -.460E+02 -.160E+02 -.296E+02 0.244E+01 -.691E-02 0.197E+01 -.650E-04 -.293E-05 0.336E-04
-.296E+02 0.289E+02 0.348E+02 0.309E+02 -.306E+02 -.372E+02 -.128E+01 0.174E+01 0.235E+01 0.578E-04 -.766E-04 0.223E-04
-.442E+02 0.143E+01 -.271E+02 0.463E+02 -.913E+00 0.295E+02 -.211E+01 -.513E+00 -.226E+01 0.720E-04 -.280E-04 0.263E-04
0.494E+02 -.634E+01 -.135E+02 -.525E+02 0.639E+01 0.136E+02 0.313E+01 -.837E-01 -.348E-01 -.232E-04 0.711E-05 0.317E-04
-.758E+01 -.140E+02 -.470E+02 0.888E+01 0.147E+02 0.498E+02 -.133E+01 -.699E+00 -.285E+01 -.413E-04 0.260E-04 0.148E-04
0.244E+02 -.301E+02 0.195E+02 -.274E+02 0.317E+02 -.203E+02 0.273E+01 -.143E+01 0.747E+00 -.108E-04 0.807E-04 0.305E-04
-.291E+02 -.184E+02 0.296E+02 0.312E+02 0.190E+02 -.318E+02 -.210E+01 -.558E+00 0.218E+01 -.111E-04 0.744E-04 -.270E-04
-.238E+02 -.274E+02 -.241E+02 0.249E+02 0.285E+02 0.268E+02 -.109E+01 -.108E+01 -.272E+01 -.566E-04 0.666E-04 -.549E-05
0.562E+02 -.343E+02 0.734E+02 -.595E+02 0.356E+02 -.789E+02 0.387E+01 -.141E+01 0.637E+01 0.975E-05 0.541E-04 0.950E-04
-----------------------------------------------------------------------------------------------
0.184E+02 -.180E+01 0.786E+01 -.142E-13 -.711E-13 -.142E-13 -.184E+02 0.179E+01 -.786E+01 -.141E-03 0.806E-03 0.195E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55841 2.67872 4.89811 -0.049674 -0.007504 0.107991
5.33704 4.95340 3.68104 0.030599 0.031324 0.004613
3.03530 3.51511 6.99984 0.020412 -0.017623 -0.061710
3.12435 6.17332 6.33170 -0.462068 0.411633 -1.173025
3.23406 2.38703 5.82554 0.087517 -0.018936 -0.101030
5.82693 3.51525 4.29696 0.082744 -0.012466 -0.009168
2.55589 5.04436 7.38572 -0.089453 -0.245304 0.208757
5.65098 6.57515 3.60804 0.173939 -0.177401 0.011572
3.41175 1.06530 6.49069 -0.008395 0.090830 -0.032310
2.06599 2.39617 4.89786 -0.042445 -0.007050 0.059661
6.42220 2.70417 3.20354 -0.037486 -0.020134 -0.025140
6.82779 3.76389 5.37329 -0.011990 0.001460 0.065473
1.06615 5.08294 7.39574 -0.031933 -0.028471 0.037700
3.16456 5.36699 8.70007 -0.024021 0.010171 -0.026053
4.37612 7.23965 3.26748 -0.181487 0.164649 -0.047117
6.66941 6.84388 2.54691 -0.055469 -0.001733 -0.013285
6.17906 7.08662 4.90385 -0.012030 -0.005961 0.050907
2.59485 6.33324 5.50423 0.611240 -0.167485 0.942166
-----------------------------------------------------------------------------------
total drift: 0.005227 -0.009181 -0.002344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3914567321 eV
energy without entropy= -90.4134899801 energy(sigma->0) = -90.39880115
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.983 0.004 4.219
2 1.235 2.972 0.005 4.211
3 1.236 2.973 0.005 4.214
4 1.246 2.933 0.010 4.190
5 0.669 0.953 0.308 1.930
6 0.669 0.961 0.313 1.942
7 0.676 0.965 0.302 1.943
8 0.688 0.980 0.202 1.870
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.147 0.005 0.000 0.152
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
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): 159.741
User time (sec): 158.857
System time (sec): 0.884
Elapsed time (sec): 159.931
Maximum memory used (kb): 887476.
Average memory used (kb): N/A
Minor page faults: 171008
Major page faults: 0
Voluntary context switches: 2806