iterations/neb0_image06_iter261_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 08:41:13
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 0.473 0.240 0.491- 6 1.63 5 1.64
2 0.578 0.485 0.501- 6 1.63 8 1.64
3 0.279 0.354 0.641- 7 1.64 5 1.64
4 0.328 0.578 0.506- 7 1.66 8 1.74
5 0.327 0.218 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.608 0.328 0.465- 12 1.48 11 1.49 1 1.63 2 1.63
7 0.281 0.517 0.653- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.490 0.615 0.453- 16 1.48 17 1.52 2 1.64 4 1.74
9 0.338 0.111 0.666- 5 1.49
10 0.230 0.184 0.455- 5 1.49
11 0.646 0.320 0.322- 6 1.49
12 0.716 0.283 0.556- 6 1.48
13 0.146 0.552 0.707- 7 1.50
14 0.383 0.571 0.746- 7 1.48
15 0.391 0.802 0.519-
16 0.474 0.630 0.306- 8 1.48
17 0.594 0.720 0.487- 8 1.52
18 0.328 0.764 0.493-
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)
0.473054350 0.240045800 0.490932750
0.578152970 0.484932540 0.501489570
0.278592120 0.353958860 0.640948130
0.328450990 0.578173040 0.505771780
0.327256820 0.218120830 0.563003180
0.608148570 0.328384700 0.465487360
0.280889120 0.517049490 0.652595690
0.490436460 0.614698920 0.452572030
0.337949920 0.111175920 0.666216090
0.229757820 0.184236320 0.455138360
0.646446620 0.320295660 0.322189720
0.715585770 0.282824810 0.556484820
0.145812970 0.551755400 0.706528270
0.382766730 0.570744300 0.746082780
0.391252480 0.801734840 0.518675300
0.473859120 0.630477040 0.306203010
0.593988220 0.720239280 0.487440660
0.327684940 0.763670270 0.493298730
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)
0.47305435 0.24004580 0.49093275
0.57815297 0.48493254 0.50148957
0.27859212 0.35395886 0.64094813
0.32845099 0.57817304 0.50577178
0.32725682 0.21812083 0.56300318
0.60814857 0.32838470 0.46548736
0.28088912 0.51704949 0.65259569
0.49043646 0.61469892 0.45257203
0.33794992 0.11117592 0.66621609
0.22975782 0.18423632 0.45513836
0.64644662 0.32029566 0.32218972
0.71558577 0.28282481 0.55648482
0.14581297 0.55175540 0.70652827
0.38276673 0.57074430 0.74608278
0.39125248 0.80173484 0.51867530
0.47385912 0.63047704 0.30620301
0.59398822 0.72023928 0.48744066
0.32768494 0.76367027 0.49329873
position of ions in cartesian coordinates (Angst):
4.73054350 2.40045800 4.90932750
5.78152970 4.84932540 5.01489570
2.78592120 3.53958860 6.40948130
3.28450990 5.78173040 5.05771780
3.27256820 2.18120830 5.63003180
6.08148570 3.28384700 4.65487360
2.80889120 5.17049490 6.52595690
4.90436460 6.14698920 4.52572030
3.37949920 1.11175920 6.66216090
2.29757820 1.84236320 4.55138360
6.46446620 3.20295660 3.22189720
7.15585770 2.82824810 5.56484820
1.45812970 5.51755400 7.06528270
3.82766730 5.70744300 7.46082780
3.91252480 8.01734840 5.18675300
4.73859120 6.30477040 3.06203010
5.93988220 7.20239280 4.87440660
3.27684940 7.63670270 4.93298730
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4058 (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) : 0.3740507E+03 (-0.1431894E+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 = 1169.25278678
-Hartree energ DENC = -2961.12078616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52944836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00388505
eigenvalues EBANDS = -267.33169714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.05068479 eV
energy without entropy = 374.05456984 energy(sigma->0) = 374.05197981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3688570E+03 (-0.3563444E+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 = 1169.25278678
-Hartree energ DENC = -2961.12078616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52944836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227960
eigenvalues EBANDS = -636.19491175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.19363483 eV
energy without entropy = 5.19135523 energy(sigma->0) = 5.19287496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1002510E+03 (-0.9986637E+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 = 1169.25278678
-Hartree energ DENC = -2961.12078616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52944836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02065093
eigenvalues EBANDS = -736.46423945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.05732155 eV
energy without entropy = -95.07797248 energy(sigma->0) = -95.06420519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4823676E+01 (-0.4809019E+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 = 1169.25278678
-Hartree energ DENC = -2961.12078616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52944836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03057557
eigenvalues EBANDS = -741.29784052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88099796 eV
energy without entropy = -99.91157354 energy(sigma->0) = -99.89118982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1008621E+00 (-0.1008144E+00)
number of electron 50.0000058 magnetization
augmentation part 2.6868110 magnetization
Broyden mixing:
rms(total) = 0.22483E+01 rms(broyden)= 0.22474E+01
rms(prec ) = 0.27508E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -2961.12078616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52944836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03023851
eigenvalues EBANDS = -741.39836553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98186004 eV
energy without entropy = -100.01209855 energy(sigma->0) = -99.99193955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8557767E+01 (-0.3010727E+01)
number of electron 50.0000048 magnetization
augmentation part 2.1203486 magnetization
Broyden mixing:
rms(total) = 0.11754E+01 rms(broyden)= 0.11751E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3062.59652889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20869813
PAW double counting = 3127.62737028 -3065.97886981
entropy T*S EENTRO = 0.01616967
eigenvalues EBANDS = -636.58887090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42409354 eV
energy without entropy = -91.44026321 energy(sigma->0) = -91.42948343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8207529E+00 (-0.1758008E+00)
number of electron 50.0000046 magnetization
augmentation part 2.0292551 magnetization
Broyden mixing:
rms(total) = 0.48022E+00 rms(broyden)= 0.48015E+00
rms(prec ) = 0.58545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.1230 1.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3089.31826243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.30408702
PAW double counting = 4803.74032142 -4742.20864629
entropy T*S EENTRO = 0.01440543
eigenvalues EBANDS = -611.02318379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60334066 eV
energy without entropy = -90.61774609 energy(sigma->0) = -90.60814247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3740906E+00 (-0.5480838E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0522404 magnetization
Broyden mixing:
rms(total) = 0.16913E+00 rms(broyden)= 0.16912E+00
rms(prec ) = 0.23081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1838 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3104.72184740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51560125
PAW double counting = 5520.16994251 -5458.63077523
entropy T*S EENTRO = 0.01333592
eigenvalues EBANDS = -596.46344507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22925004 eV
energy without entropy = -90.24258596 energy(sigma->0) = -90.23369535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9161891E-01 (-0.1310702E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0527869 magnetization
Broyden mixing:
rms(total) = 0.43257E-01 rms(broyden)= 0.43237E-01
rms(prec ) = 0.87635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.3692 1.0846 1.0846 1.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3121.34830277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52923384
PAW double counting = 5820.45589635 -5758.97193497
entropy T*S EENTRO = 0.01328114
eigenvalues EBANDS = -580.70374270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13763113 eV
energy without entropy = -90.15091227 energy(sigma->0) = -90.14205818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9776425E-02 (-0.3385568E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0446319 magnetization
Broyden mixing:
rms(total) = 0.28590E-01 rms(broyden)= 0.28581E-01
rms(prec ) = 0.55566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
2.5101 2.5101 0.9695 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3129.79470321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85859490
PAW double counting = 5836.69011443 -5775.21635093
entropy T*S EENTRO = 0.01339508
eigenvalues EBANDS = -572.56684295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12785471 eV
energy without entropy = -90.14124979 energy(sigma->0) = -90.13231973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4084812E-02 (-0.1165120E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0513425 magnetization
Broyden mixing:
rms(total) = 0.17722E-01 rms(broyden)= 0.17713E-01
rms(prec ) = 0.33228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.6439 2.0799 1.0390 1.2082 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3132.94933581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84135751
PAW double counting = 5755.69304128 -5694.17615576
entropy T*S EENTRO = 0.01342016
eigenvalues EBANDS = -569.44220487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13193952 eV
energy without entropy = -90.14535968 energy(sigma->0) = -90.13641291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1418756E-02 (-0.3735444E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0472003 magnetization
Broyden mixing:
rms(total) = 0.91897E-02 rms(broyden)= 0.91848E-02
rms(prec ) = 0.22210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
3.0980 2.5032 1.5902 0.9477 1.1766 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3135.31559963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94275463
PAW double counting = 5784.04003885 -5722.53197441
entropy T*S EENTRO = 0.01346143
eigenvalues EBANDS = -567.16997712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13335827 eV
energy without entropy = -90.14681970 energy(sigma->0) = -90.13784542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4468577E-02 (-0.2972541E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0489594 magnetization
Broyden mixing:
rms(total) = 0.88100E-02 rms(broyden)= 0.88058E-02
rms(prec ) = 0.14249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6425
3.3800 2.3173 2.3173 0.9373 1.1283 1.1283 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3137.08075560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93454142
PAW double counting = 5764.64933066 -5703.12390759
entropy T*S EENTRO = 0.01348573
eigenvalues EBANDS = -565.41845944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13782685 eV
energy without entropy = -90.15131258 energy(sigma->0) = -90.14232209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1926171E-02 (-0.5115200E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0482384 magnetization
Broyden mixing:
rms(total) = 0.38626E-02 rms(broyden)= 0.38614E-02
rms(prec ) = 0.80542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
4.7512 2.6481 2.1578 0.9394 1.0668 1.1129 1.1129 1.1288 1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3137.84023406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95439368
PAW double counting = 5771.77264478 -5710.25013797
entropy T*S EENTRO = 0.01346465
eigenvalues EBANDS = -564.67782207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13975302 eV
energy without entropy = -90.15321768 energy(sigma->0) = -90.14424124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.3145395E-02 (-0.7220701E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0475772 magnetization
Broyden mixing:
rms(total) = 0.36974E-02 rms(broyden)= 0.36941E-02
rms(prec ) = 0.57299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
5.8502 2.7509 2.3566 1.6965 1.0446 1.0446 0.9337 0.9337 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.38584603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95697567
PAW double counting = 5774.46575279 -5712.94518866
entropy T*S EENTRO = 0.01346011
eigenvalues EBANDS = -564.13599029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14289842 eV
energy without entropy = -90.15635853 energy(sigma->0) = -90.14738512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.1768470E-02 (-0.2183149E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0473756 magnetization
Broyden mixing:
rms(total) = 0.20654E-02 rms(broyden)= 0.20648E-02
rms(prec ) = 0.30917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
6.6298 3.0487 2.5938 1.9405 1.1004 1.1004 1.1229 1.1229 1.2167 0.9053
0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.54516407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95743940
PAW double counting = 5777.65582659 -5716.13643185
entropy T*S EENTRO = 0.01347322
eigenvalues EBANDS = -563.97774815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14466689 eV
energy without entropy = -90.15814010 energy(sigma->0) = -90.14915796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9265919E-03 (-0.2069311E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0479608 magnetization
Broyden mixing:
rms(total) = 0.17431E-02 rms(broyden)= 0.17416E-02
rms(prec ) = 0.22953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.1995 3.5979 2.5681 2.1469 1.5645 1.0662 1.0662 1.1105 1.1105 0.9143
0.9789 0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.44333487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94923723
PAW double counting = 5775.12353774 -5713.60313704
entropy T*S EENTRO = 0.01347356
eigenvalues EBANDS = -564.07330808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14559348 eV
energy without entropy = -90.15906704 energy(sigma->0) = -90.15008467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.2842103E-03 (-0.2853242E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0479602 magnetization
Broyden mixing:
rms(total) = 0.93640E-03 rms(broyden)= 0.93625E-03
rms(prec ) = 0.12190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
7.4754 3.9014 2.6298 2.3001 1.6448 1.1102 1.1102 1.1108 1.1108 1.0669
1.0669 0.9160 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.40570731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94732065
PAW double counting = 5774.23754621 -5712.71710445
entropy T*S EENTRO = 0.01346919
eigenvalues EBANDS = -564.10933996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14587769 eV
energy without entropy = -90.15934688 energy(sigma->0) = -90.15036742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9930958E-04 (-0.3545943E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0478697 magnetization
Broyden mixing:
rms(total) = 0.57013E-03 rms(broyden)= 0.56903E-03
rms(prec ) = 0.74997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0084
7.5636 4.0920 2.5099 2.5099 1.1304 1.1304 1.5031 1.5031 1.1386 1.1386
1.0457 1.0457 0.9638 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.40555833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94765724
PAW double counting = 5774.49133876 -5712.97088368
entropy T*S EENTRO = 0.01346658
eigenvalues EBANDS = -564.10993555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14597700 eV
energy without entropy = -90.15944358 energy(sigma->0) = -90.15046586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.5095656E-04 (-0.7496892E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0478695 magnetization
Broyden mixing:
rms(total) = 0.17741E-03 rms(broyden)= 0.17711E-03
rms(prec ) = 0.25431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0262
7.8390 4.5924 2.8251 2.5742 1.8604 1.0997 1.0997 1.3571 1.1377 1.1377
1.0657 1.0657 0.9420 0.8928 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.39470704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94725550
PAW double counting = 5774.57943864 -5713.05888210
entropy T*S EENTRO = 0.01346944
eigenvalues EBANDS = -564.12054037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14602796 eV
energy without entropy = -90.15949739 energy(sigma->0) = -90.15051777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1339745E-04 (-0.2634064E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0478402 magnetization
Broyden mixing:
rms(total) = 0.15078E-03 rms(broyden)= 0.15070E-03
rms(prec ) = 0.20093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.8995 4.6443 2.7855 2.6161 1.9190 1.6253 1.1648 1.1648 1.1328 1.1328
1.1158 1.1158 0.9561 0.9561 0.9127 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.40255218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94780209
PAW double counting = 5774.71717214 -5713.19670125
entropy T*S EENTRO = 0.01346827
eigenvalues EBANDS = -564.11316841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14604135 eV
energy without entropy = -90.15950963 energy(sigma->0) = -90.15053078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.8001497E-05 (-0.1773328E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0478402 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.25278678
-Hartree energ DENC = -3138.40791364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94809420
PAW double counting = 5774.78511337 -5713.26468201
entropy T*S EENTRO = 0.01346688
eigenvalues EBANDS = -564.10806614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14604935 eV
energy without entropy = -90.15951624 energy(sigma->0) = -90.15053831
--------------------------------------------------------------------------------------------------------
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 -79.6684 2 -79.6511 3 -79.6595 4 -79.4878 5 -93.1176
6 -93.0531 7 -93.1039 8 -93.4133 9 -39.6298 10 -39.6045
11 -39.6752 12 -39.6788 13 -39.7654 14 -39.5846 15 -40.6595
16 -39.7365 17 -39.6735 18 -40.9624
E-fermi : -5.6600 XC(G=0): -2.5607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2882 2.00000
2 -23.7739 2.00000
3 -23.6413 2.00000
4 -23.0959 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
13.678 -16.759 -0.031 -0.022 0.003 0.039 0.028 -0.004
-16.759 20.565 0.040 0.028 -0.004 -0.050 -0.036 0.006
-0.031 0.040 -10.245 0.012 -0.051 12.654 -0.016 0.068
-0.022 0.028 0.012 -10.233 0.049 -0.016 12.638 -0.066
0.003 -0.004 -0.051 0.049 -10.350 0.068 -0.066 12.794
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0.028 -0.036 -0.016 12.638 -0.066 0.021 -15.526 0.089
-0.004 0.006 0.068 -0.066 12.794 -0.092 0.089 -15.737
total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.070 -0.066 0.430 0.020 -0.018 0.082
------------------------ 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 510.52767 1271.12183 -612.39888 -21.27199 -75.00899 -553.01252
Hartree 1136.51312 1710.92466 290.95956 -24.21807 -55.58322 -365.14433
E(xc) -204.25201 -203.80999 -205.05475 -0.01664 0.03993 -0.42661
Local -2219.28932 -3541.41459 -272.95634 45.95545 131.74189 904.08046
n-local 15.49825 13.82892 15.56253 1.64781 -1.22497 0.08594
augment 7.13883 7.06582 7.95866 -0.21977 0.07196 0.46270
Kinetic 739.91474 737.09154 765.36615 -4.17977 0.22954 15.22144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4156620 2.3412488 -3.0300122 -2.3029813 0.2661431 1.2670715
in kB -10.2790283 3.7510957 -4.8546169 -3.6897844 0.4264084 2.0300733
external PRESSURE = -3.7941832 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
-----------------------------------------------------------------------------------------------
-.501E+02 0.186E+03 0.775E+02 0.515E+02 -.199E+03 -.866E+02 -.149E+01 0.125E+02 0.903E+01 0.899E-04 -.696E-03 -.470E-03
-.193E+03 -.690E+02 -.278E+02 0.205E+03 0.753E+02 0.445E+02 -.120E+02 -.634E+01 -.167E+02 0.120E-03 0.157E-03 0.189E-03
0.148E+03 0.743E+02 -.150E+03 -.159E+03 -.799E+02 0.163E+03 0.104E+02 0.549E+01 -.125E+02 -.384E-03 -.581E-04 0.631E-03
0.146E+03 -.119E+03 0.975E+02 -.162E+03 0.123E+03 -.117E+03 0.163E+02 -.457E+01 0.196E+02 0.239E-03 0.145E-03 0.112E-03
0.949E+02 0.163E+03 -.778E+01 -.966E+02 -.165E+03 0.777E+01 0.172E+01 0.252E+01 -.249E-01 0.718E-03 0.546E-03 -.391E-04
-.172E+03 0.797E+02 0.635E+02 0.175E+03 -.798E+02 -.643E+02 -.250E+01 -.198E-01 0.798E+00 -.875E-03 -.604E-03 0.120E-03
0.950E+02 -.924E+02 -.147E+03 -.939E+02 0.940E+02 0.150E+03 -.885E+00 -.167E+01 -.307E+01 -.180E-03 -.941E-03 0.714E-03
-.530E+02 -.154E+03 0.877E+02 0.588E+02 0.154E+03 -.931E+02 -.631E+01 -.119E+00 0.539E+01 0.553E-03 0.227E-03 -.202E-03
0.527E+01 0.402E+02 -.333E+02 -.503E+01 -.425E+02 0.354E+02 -.224E+00 0.226E+01 -.221E+01 0.186E-04 -.695E-04 0.484E-04
0.378E+02 0.245E+02 0.320E+02 -.398E+02 -.252E+02 -.342E+02 0.205E+01 0.708E+00 0.229E+01 0.221E-04 -.276E-04 -.366E-04
-.266E+02 0.112E+02 0.489E+02 0.274E+02 -.115E+02 -.521E+02 -.823E+00 0.151E+00 0.308E+01 -.116E-05 -.492E-04 -.835E-04
-.447E+02 0.205E+02 -.219E+02 0.472E+02 -.216E+02 0.240E+02 -.234E+01 0.978E+00 -.200E+01 0.207E-04 -.367E-04 0.465E-04
0.442E+02 -.181E+02 -.271E+02 -.470E+02 0.190E+02 0.279E+02 0.282E+01 -.657E+00 -.123E+01 -.307E-04 -.248E-04 0.105E-03
-.168E+02 -.236E+02 -.502E+02 0.191E+02 0.246E+02 0.525E+02 -.216E+01 -.118E+01 -.198E+01 0.201E-04 0.311E-04 0.109E-03
-.111E+02 -.403E+02 -.828E+01 0.141E+02 0.433E+02 0.958E+01 -.361E+01 -.239E+01 -.163E+01 0.332E-04 0.115E-03 0.147E-04
-.233E+01 -.183E+02 0.538E+02 0.185E+01 0.185E+02 -.571E+02 0.328E+00 -.383E+00 0.317E+01 0.416E-04 0.727E-04 -.106E-03
-.351E+02 -.396E+02 -.169E+01 0.364E+02 0.416E+02 0.270E+01 -.219E+01 -.196E+01 -.555E+00 -.262E-04 0.791E-04 -.303E-04
0.302E+02 -.327E+02 0.116E+02 -.336E+02 0.315E+02 -.128E+02 0.399E+01 0.226E+01 0.142E+01 0.276E-04 0.173E-03 0.224E-05
-----------------------------------------------------------------------------------------------
-.305E+01 -.757E+01 -.277E+01 0.171E-12 -.284E-13 -.160E-13 0.303E+01 0.756E+01 0.279E+01 0.406E-03 -.961E-03 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73054 2.40046 4.90933 -0.086347 -0.290716 -0.032507
5.78153 4.84933 5.01490 0.124448 -0.073215 -0.065323
2.78592 3.53959 6.40948 -0.013763 -0.195182 0.183607
3.28451 5.78173 5.05772 0.969935 -0.261051 -0.155318
3.27257 2.18121 5.63003 0.028501 -0.002309 -0.037631
6.08149 3.28385 4.65487 -0.015346 -0.073807 0.002968
2.80889 5.17049 6.52596 0.246630 -0.087081 0.003102
4.90436 6.14699 4.52572 -0.521474 -0.365244 0.004446
3.37950 1.11176 6.66216 0.008680 -0.008377 -0.087097
2.29758 1.84236 4.55138 0.026663 0.002867 0.111146
6.46447 3.20296 3.22190 0.009489 -0.132805 -0.055210
7.15586 2.82825 5.56485 0.099631 -0.083964 0.028470
1.45813 5.51755 7.06528 0.050606 0.221962 -0.467271
3.82767 5.70744 7.46083 0.114271 -0.192160 0.317708
3.91252 8.01735 5.18675 -0.655361 0.544163 -0.330632
4.73859 6.30477 3.06203 -0.159270 -0.147156 -0.121904
5.93988 7.20239 4.87441 -0.862831 0.052439 0.451196
3.27685 7.63670 4.93299 0.635540 1.091637 0.250250
-----------------------------------------------------------------------------------
total drift: -0.011718 -0.010702 0.011901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1460493547 eV
energy without entropy= -90.1595162354 energy(sigma->0) = -90.15053831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.984 0.005 4.222
2 1.240 2.977 0.006 4.222
3 1.235 2.981 0.005 4.221
4 1.247 2.927 0.006 4.180
5 0.671 0.953 0.308 1.932
6 0.675 0.968 0.316 1.959
7 0.672 0.959 0.303 1.935
8 0.670 0.913 0.271 1.855
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.148
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.16 15.67 1.22 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.462
User time (sec): 158.638
System time (sec): 0.824
Elapsed time (sec): 159.958
Maximum memory used (kb): 888928.
Average memory used (kb): N/A
Minor page faults: 137502
Major page faults: 0
Voluntary context switches: 3633