./iterations/neb0_image08_iter80_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:12:29
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 0.472 0.218 0.489- 5 1.64 6 1.65
2 0.557 0.459 0.401- 8 1.64 6 1.64
3 0.330 0.353 0.677- 7 1.64 5 1.65
4 0.368 0.585 0.543- 7 1.64 8 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.308 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.330 0.100 0.664- 5 1.48
10 0.218 0.226 0.484- 5 1.49
11 0.663 0.245 0.324- 6 1.48
12 0.696 0.315 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.572 0.800- 7 1.49
15 0.333 0.841 0.417- 18 0.74
16 0.472 0.684 0.333- 8 1.48
17 0.608 0.670 0.539- 8 1.49
18 0.315 0.816 0.484- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471753140 0.218234070 0.489228680
0.557246880 0.459260670 0.401070700
0.329918990 0.353399900 0.676601260
0.367755780 0.585386800 0.543244890
0.333784330 0.221153420 0.578111620
0.602352220 0.307593190 0.444065510
0.298807080 0.514906360 0.674806310
0.504262520 0.605118800 0.453748420
0.330145950 0.100340260 0.664114800
0.218131110 0.225916170 0.484424350
0.663347540 0.244570160 0.324390230
0.696475290 0.315024440 0.559486750
0.152098710 0.537855680 0.665202460
0.356237330 0.572058450 0.799730960
0.333054380 0.841051040 0.416518050
0.472055730 0.683877650 0.332980240
0.607697100 0.670424610 0.538980530
0.314962040 0.816346310 0.484352200
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)
0.47175314 0.21823407 0.48922868
0.55724688 0.45926067 0.40107070
0.32991899 0.35339990 0.67660126
0.36775578 0.58538680 0.54324489
0.33378433 0.22115342 0.57811162
0.60235222 0.30759319 0.44406551
0.29880708 0.51490636 0.67480631
0.50426252 0.60511880 0.45374842
0.33014595 0.10034026 0.66411480
0.21813111 0.22591617 0.48442435
0.66334754 0.24457016 0.32439023
0.69647529 0.31502444 0.55948675
0.15209871 0.53785568 0.66520246
0.35623733 0.57205845 0.79973096
0.33305438 0.84105104 0.41651805
0.47205573 0.68387765 0.33298024
0.60769710 0.67042461 0.53898053
0.31496204 0.81634631 0.48435220
position of ions in cartesian coordinates (Angst):
4.71753140 2.18234070 4.89228680
5.57246880 4.59260670 4.01070700
3.29918990 3.53399900 6.76601260
3.67755780 5.85386800 5.43244890
3.33784330 2.21153420 5.78111620
6.02352220 3.07593190 4.44065510
2.98807080 5.14906360 6.74806310
5.04262520 6.05118800 4.53748420
3.30145950 1.00340260 6.64114800
2.18131110 2.25916170 4.84424350
6.63347540 2.44570160 3.24390230
6.96475290 3.15024440 5.59486750
1.52098710 5.37855680 6.65202460
3.56237330 5.72058450 7.99730960
3.33054380 8.41051040 4.16518050
4.72055730 6.83877650 3.32980240
6.07697100 6.70424610 5.38980530
3.14962040 8.16346310 4.84352200
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3763021E+03 (-0.1428273E+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 = 1101.27863278
-Hartree energ DENC = -2891.69255079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23854769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00567543
eigenvalues EBANDS = -266.25303804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.30208506 eV
energy without entropy = 376.29640963 energy(sigma->0) = 376.30019325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725186E+03 (-0.3590752E+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 = 1101.27863278
-Hartree energ DENC = -2891.69255079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23854769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466612
eigenvalues EBANDS = -638.77065964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78345415 eV
energy without entropy = 3.77878803 energy(sigma->0) = 3.78189878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1006218E+03 (-0.1002872E+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 = 1101.27863278
-Hartree energ DENC = -2891.69255079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23854769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01564592
eigenvalues EBANDS = -739.40340841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83831483 eV
energy without entropy = -96.85396075 energy(sigma->0) = -96.84353013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4302243E+01 (-0.4292513E+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 = 1101.27863278
-Hartree energ DENC = -2891.69255079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23854769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02092982
eigenvalues EBANDS = -743.71093498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14055750 eV
energy without entropy = -101.16148732 energy(sigma->0) = -101.14753411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8448078E-01 (-0.8444392E-01)
number of electron 50.0000050 magnetization
augmentation part 2.6977224 magnetization
Broyden mixing:
rms(total) = 0.22735E+01 rms(broyden)= 0.22727E+01
rms(prec ) = 0.27758E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -2891.69255079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23854769
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051727
eigenvalues EBANDS = -743.79500323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22503829 eV
energy without entropy = -101.24555556 energy(sigma->0) = -101.23187738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8639121E+01 (-0.3081512E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1297206 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -2993.62989360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04416830
PAW double counting = 3161.99276166 -3100.38253386
entropy T*S EENTRO = 0.01895405
eigenvalues EBANDS = -638.54315820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58591767 eV
energy without entropy = -92.60487172 energy(sigma->0) = -92.59223569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8728005E+00 (-0.1690678E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0435606 magnetization
Broyden mixing:
rms(total) = 0.48114E+00 rms(broyden)= 0.48107E+00
rms(prec ) = 0.58575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1113 1.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3020.33533865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22079807
PAW double counting = 4888.86331225 -4827.38008033
entropy T*S EENTRO = 0.01659410
eigenvalues EBANDS = -613.01218657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71311716 eV
energy without entropy = -91.72971126 energy(sigma->0) = -91.71864853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3807152E+00 (-0.5577411E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0628621 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.1909 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3036.19867611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52380180
PAW double counting = 5663.53563963 -5602.06398272
entropy T*S EENTRO = 0.01506867
eigenvalues EBANDS = -598.05803724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33240200 eV
energy without entropy = -91.34747067 energy(sigma->0) = -91.33742489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8344579E-01 (-0.1303133E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0649217 magnetization
Broyden mixing:
rms(total) = 0.42699E-01 rms(broyden)= 0.42676E-01
rms(prec ) = 0.86763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
2.4655 1.0958 1.0958 1.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3052.06507205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52041857
PAW double counting = 5967.45598215 -5906.03778648
entropy T*S EENTRO = 0.01500322
eigenvalues EBANDS = -583.05128559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24895622 eV
energy without entropy = -91.26395943 energy(sigma->0) = -91.25395729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9442081E-02 (-0.4757307E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0540638 magnetization
Broyden mixing:
rms(total) = 0.30894E-01 rms(broyden)= 0.30881E-01
rms(prec ) = 0.53868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
2.5035 2.5035 0.9476 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3062.43587000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92556039
PAW double counting = 5981.20632426 -5919.80343017
entropy T*S EENTRO = 0.01537671
eigenvalues EBANDS = -573.06125930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23951413 eV
energy without entropy = -91.25489084 energy(sigma->0) = -91.24463970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4757016E-02 (-0.1436312E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0618915 magnetization
Broyden mixing:
rms(total) = 0.15927E-01 rms(broyden)= 0.15918E-01
rms(prec ) = 0.30716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
2.8270 2.0095 2.0095 0.9422 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3063.56260626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81567060
PAW double counting = 5889.66114377 -5828.20834045
entropy T*S EENTRO = 0.01529156
eigenvalues EBANDS = -571.87921434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24427115 eV
energy without entropy = -91.25956271 energy(sigma->0) = -91.24936833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2930825E-02 (-0.3283960E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0626585 magnetization
Broyden mixing:
rms(total) = 0.13011E-01 rms(broyden)= 0.13010E-01
rms(prec ) = 0.20814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7845
3.6307 2.5913 1.9727 1.0047 1.0047 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3066.56632071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91659751
PAW double counting = 5912.35108091 -5850.89512780
entropy T*S EENTRO = 0.01523335
eigenvalues EBANDS = -568.98244921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24720197 eV
energy without entropy = -91.26243533 energy(sigma->0) = -91.25227976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3717271E-02 (-0.1929563E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0592603 magnetization
Broyden mixing:
rms(total) = 0.45214E-02 rms(broyden)= 0.45162E-02
rms(prec ) = 0.89541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8662
4.5156 2.5588 2.1900 1.3813 0.9619 1.0177 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.19583450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93738807
PAW double counting = 5916.05388869 -5854.60136372
entropy T*S EENTRO = 0.01530367
eigenvalues EBANDS = -567.37408543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25091925 eV
energy without entropy = -91.26622292 energy(sigma->0) = -91.25602047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3204599E-02 (-0.5596308E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0586831 magnetization
Broyden mixing:
rms(total) = 0.41875E-02 rms(broyden)= 0.41861E-02
rms(prec ) = 0.62577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
5.6342 2.6816 2.4216 1.6536 0.9139 1.0803 1.0803 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.88562996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94974346
PAW double counting = 5923.76243905 -5862.31137524
entropy T*S EENTRO = 0.01532666
eigenvalues EBANDS = -566.69841180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25412384 eV
energy without entropy = -91.26945051 energy(sigma->0) = -91.25923273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2073343E-02 (-0.1803668E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0584050 magnetization
Broyden mixing:
rms(total) = 0.38122E-02 rms(broyden)= 0.38120E-02
rms(prec ) = 0.50808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0376
6.5096 2.8997 2.4579 2.0181 1.1885 1.1885 1.1103 1.1103 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3069.09731403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95223529
PAW double counting = 5923.89602255 -5862.44676576
entropy T*S EENTRO = 0.01530816
eigenvalues EBANDS = -566.48946737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25619719 eV
energy without entropy = -91.27150535 energy(sigma->0) = -91.26129991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1110915E-02 (-0.3989112E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0600335 magnetization
Broyden mixing:
rms(total) = 0.23623E-02 rms(broyden)= 0.23598E-02
rms(prec ) = 0.30911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
6.8788 3.2060 2.5581 1.9955 1.1501 1.1501 1.1579 0.9400 0.9400 1.1108
1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.85411964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93368560
PAW double counting = 5914.53634887 -5853.08335318
entropy T*S EENTRO = 0.01527766
eigenvalues EBANDS = -566.71893140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25730810 eV
energy without entropy = -91.27258576 energy(sigma->0) = -91.26240066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2867935E-03 (-0.8055183E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0597423 magnetization
Broyden mixing:
rms(total) = 0.13056E-02 rms(broyden)= 0.13050E-02
rms(prec ) = 0.16935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0359
7.1286 3.5871 2.6053 2.2546 1.7075 1.1851 1.1851 1.1111 1.1111 0.9118
0.9118 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.89975393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93649894
PAW double counting = 5916.94242220 -5855.49052574
entropy T*S EENTRO = 0.01530532
eigenvalues EBANDS = -566.67532565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25759490 eV
energy without entropy = -91.27290021 energy(sigma->0) = -91.26269667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2331683E-03 (-0.4155734E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0596158 magnetization
Broyden mixing:
rms(total) = 0.11477E-02 rms(broyden)= 0.11475E-02
rms(prec ) = 0.14334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.3742 4.0976 2.5178 2.5178 1.8477 1.1517 1.1517 1.0642 1.0642 0.9157
0.9157 0.8406 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.85635460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93464125
PAW double counting = 5916.64424469 -5855.19212472
entropy T*S EENTRO = 0.01530528
eigenvalues EBANDS = -566.71732393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25782806 eV
energy without entropy = -91.27313334 energy(sigma->0) = -91.26292982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4784393E-04 (-0.8889480E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0595020 magnetization
Broyden mixing:
rms(total) = 0.48436E-03 rms(broyden)= 0.48416E-03
rms(prec ) = 0.60726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9877
7.5342 4.1804 2.5979 2.4786 1.8580 1.0069 1.0069 1.1607 1.1607 1.0544
1.0544 0.9158 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.85608823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93487309
PAW double counting = 5916.99059409 -5855.53862705
entropy T*S EENTRO = 0.01529725
eigenvalues EBANDS = -566.71770902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25787591 eV
energy without entropy = -91.27317315 energy(sigma->0) = -91.26297499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3307787E-04 (-0.1063585E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0595150 magnetization
Broyden mixing:
rms(total) = 0.34744E-03 rms(broyden)= 0.34702E-03
rms(prec ) = 0.44601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
7.7654 4.5752 2.6212 2.6212 1.8215 1.8215 0.9267 0.9267 1.1187 1.1187
1.0563 1.0563 0.9296 0.9296 0.8115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.85726351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93498156
PAW double counting = 5917.36831560 -5855.91632123
entropy T*S EENTRO = 0.01529253
eigenvalues EBANDS = -566.71669791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25790899 eV
energy without entropy = -91.27320151 energy(sigma->0) = -91.26300650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2252448E-04 (-0.2953696E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0594976 magnetization
Broyden mixing:
rms(total) = 0.31225E-03 rms(broyden)= 0.31222E-03
rms(prec ) = 0.39718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.9187 4.8296 2.8926 2.4557 2.0635 2.0635 0.9933 0.9933 1.1439 1.1439
1.0465 1.0465 0.9372 0.9372 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.86143374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93526579
PAW double counting = 5917.89743438 -5856.44558486
entropy T*S EENTRO = 0.01529334
eigenvalues EBANDS = -566.71269039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25793151 eV
energy without entropy = -91.27322485 energy(sigma->0) = -91.26302929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.7709835E-05 (-0.1626333E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0594976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1101.27863278
-Hartree energ DENC = -3068.86690951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93561719
PAW double counting = 5918.17331656 -5856.72157774
entropy T*S EENTRO = 0.01529643
eigenvalues EBANDS = -566.70746612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25793922 eV
energy without entropy = -91.27323565 energy(sigma->0) = -91.26303803
--------------------------------------------------------------------------------------------------------
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 -79.6766 2 -79.7079 3 -79.7244 4 -79.7258 5 -93.1310
6 -93.1244 7 -93.1641 8 -93.1248 9 -39.6987 10 -39.6458
11 -39.7035 12 -39.6461 13 -39.6987 14 -39.7045 15 -40.3916
16 -39.7098 17 -39.6982 18 -40.4154
E-fermi : -5.7484 XC(G=0): -2.5821 alpha+bet : -1.5350
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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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-16.759 20.564 0.055 0.027 -0.005 -0.070 -0.034 0.006
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total augmentation occupancy for first ion, spin component: 1
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0.152 0.141 2.268 -0.028 0.075 0.281 -0.017 0.052
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-0.006 -0.003 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 72.05575 1249.32052 -220.09976 -71.69331 -53.90839 -723.46212
Hartree 785.34391 1700.98009 582.53271 -55.35347 -38.39008 -470.25307
E(xc) -204.73646 -204.13679 -204.81195 -0.06556 -0.07659 -0.62995
Local -1438.28181 -3511.19323 -946.75149 126.71730 89.49670 1169.60413
n-local 15.12592 14.70202 15.17844 -0.01844 0.12792 0.61026
augment 7.62795 6.95228 7.80808 0.00942 0.05064 0.77002
Kinetic 752.85920 734.31646 755.60705 -0.23608 2.56179 23.13096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4724870 -1.5255982 -3.0038738 -0.6401427 -0.1379978 -0.2297575
in kB -3.9613627 -2.4442789 -4.8127385 -1.0256222 -0.2210969 -0.3681123
external PRESSURE = -3.7394600 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
-----------------------------------------------------------------------------------------------
-.368E+02 0.193E+03 0.648E+02 0.385E+02 -.211E+03 -.735E+02 -.157E+01 0.177E+02 0.866E+01 -.332E-06 0.130E-03 0.174E-03
-.118E+03 -.425E+02 0.171E+03 0.119E+03 0.435E+02 -.190E+03 -.124E+01 -.108E+01 0.193E+02 0.120E-03 0.186E-03 -.481E-03
0.683E+02 0.636E+02 -.195E+03 -.630E+02 -.696E+02 0.214E+03 -.531E+01 0.595E+01 -.194E+02 0.107E-04 -.135E-04 0.695E-03
0.975E+02 -.151E+03 0.122E+02 -.111E+03 0.161E+03 -.206E+02 0.133E+02 -.968E+01 0.843E+01 0.101E-03 0.118E-03 0.155E-03
0.118E+03 0.140E+03 -.156E+02 -.120E+03 -.142E+03 0.152E+02 0.262E+01 0.218E+01 0.373E+00 -.179E-03 0.419E-03 0.562E-03
-.171E+03 0.764E+02 0.391E+02 0.174E+03 -.771E+02 -.389E+02 -.328E+01 0.572E+00 -.179E+00 0.402E-05 0.662E-03 -.244E-03
0.108E+03 -.865E+02 -.136E+03 -.110E+03 0.879E+02 0.138E+03 0.171E+01 -.141E+01 -.222E+01 0.182E-03 -.520E-03 0.607E-04
-.812E+02 -.155E+03 0.557E+02 0.829E+02 0.157E+03 -.565E+02 -.171E+01 -.262E+01 0.878E+00 0.972E-04 -.498E-03 -.164E-03
0.110E+02 0.416E+02 -.290E+02 -.110E+02 -.443E+02 0.308E+02 0.789E-01 0.262E+01 -.186E+01 -.355E-04 -.215E-04 0.541E-04
0.461E+02 0.147E+02 0.271E+02 -.485E+02 -.146E+02 -.291E+02 0.245E+01 -.896E-01 0.200E+01 -.388E-04 0.791E-05 0.325E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.417E+02 -.132E+01 0.136E+01 0.261E+01 0.254E-04 0.231E-04 -.560E-04
-.456E+02 0.712E+01 -.295E+02 0.476E+02 -.697E+01 0.319E+02 -.198E+01 -.148E+00 -.243E+01 0.321E-04 0.421E-04 0.218E-04
0.515E+02 -.144E+02 -.104E+02 -.546E+02 0.149E+02 0.102E+02 0.314E+01 -.490E+00 0.208E+00 -.149E-04 -.329E-04 0.564E-04
-.614E+01 -.237E+02 -.488E+02 0.736E+01 0.249E+02 0.515E+02 -.122E+01 -.121E+01 -.267E+01 0.986E-05 -.118E-04 0.370E-04
0.602E+01 -.203E+02 0.295E+02 -.481E+01 0.223E+02 -.344E+02 -.123E+01 -.170E+01 0.471E+01 0.305E-04 0.128E-04 0.436E-04
0.766E+00 -.321E+02 0.434E+02 -.146E+01 0.339E+02 -.462E+02 0.716E+00 -.173E+01 0.268E+01 0.323E-04 -.421E-06 -.263E-04
-.400E+02 -.322E+02 -.197E+02 0.422E+02 0.336E+02 0.215E+02 -.218E+01 -.139E+01 -.180E+01 -.127E-04 -.134E-04 -.761E-05
0.186E+02 -.137E+02 -.124E+02 -.201E+02 0.120E+02 0.173E+02 0.129E+01 0.175E+01 -.470E+01 0.425E-04 0.325E-04 0.744E-05
-----------------------------------------------------------------------------------------------
-.421E+01 -.106E+02 -.146E+02 0.675E-13 0.782E-13 -.782E-13 0.422E+01 0.106E+02 0.146E+02 0.406E-03 0.522E-03 0.921E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71753 2.18234 4.89229 0.081094 0.010914 -0.041134
5.57247 4.59261 4.01071 0.126041 -0.025012 -0.039460
3.29919 3.53400 6.76601 0.007354 -0.080454 -0.004452
3.67756 5.85387 5.43245 -0.049732 -0.041332 0.095265
3.33784 2.21153 5.78112 -0.049793 0.003768 0.009124
6.02352 3.07593 4.44066 -0.020180 -0.112131 0.039790
2.98807 5.14906 6.74806 -0.017550 0.039620 -0.000267
5.04263 6.05119 4.53748 -0.005945 -0.036637 0.020310
3.30146 1.00340 6.64115 0.017418 -0.009451 0.022577
2.18131 2.25916 4.84424 -0.023462 -0.007215 -0.006024
6.63348 2.44570 3.24390 -0.006848 -0.054315 0.031643
6.96475 3.15024 5.59487 0.036200 -0.002507 -0.025648
1.52099 5.37856 6.65202 0.016369 0.006726 -0.001549
3.56237 5.72058 7.99731 -0.005423 -0.010186 -0.031667
3.33054 8.41051 4.16518 -0.016159 0.236484 -0.177535
4.72056 6.83878 3.32980 0.025605 0.011273 -0.049548
6.07697 6.70425 5.38981 0.027392 -0.004823 -0.028078
3.14962 8.16346 4.84352 -0.142382 0.075277 0.186653
-----------------------------------------------------------------------------------
total drift: 0.010403 0.011839 0.001462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2579392205 eV
energy without entropy= -91.2732356517 energy(sigma->0) = -91.26303803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.215
2 1.237 2.977 0.005 4.219
3 1.238 2.969 0.005 4.212
4 1.236 2.976 0.005 4.217
5 0.673 0.957 0.304 1.934
6 0.672 0.958 0.307 1.937
7 0.673 0.956 0.305 1.935
8 0.674 0.961 0.308 1.943
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.24 26.15
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.427
User time (sec): 157.579
System time (sec): 0.848
Elapsed time (sec): 158.577
Maximum memory used (kb): 897840.
Average memory used (kb): N/A
Minor page faults: 162618
Major page faults: 0
Voluntary context switches: 2607