./iterations/neb0_image08_iter204_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 06:00:43
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 0.471 0.227 0.493- 6 1.64 5 1.64
2 0.591 0.457 0.414- 8 1.64 6 1.64
3 0.314 0.349 0.678- 7 1.65 5 1.65
4 0.376 0.569 0.537- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.450- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.220 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.364 0.568 0.794- 7 1.49
15 0.313 0.901 0.471- 18 0.75
16 0.471 0.659 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.49
18 0.271 0.841 0.456- 15 0.75
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)
0.471395020 0.226904670 0.493142770
0.590742700 0.457329380 0.414335340
0.313718490 0.348507720 0.677911530
0.376133810 0.568882260 0.537077500
0.330133020 0.219590550 0.576606730
0.612648770 0.298431960 0.450322530
0.300290940 0.512549200 0.671383710
0.512493350 0.597439430 0.449292020
0.331251320 0.096757780 0.660221100
0.218449450 0.219716780 0.477874870
0.663547600 0.230849770 0.328158830
0.708721320 0.289106890 0.563830860
0.156925160 0.551206560 0.660863380
0.364480760 0.568347420 0.793628500
0.313325190 0.901315740 0.471125160
0.470975290 0.658820630 0.320476650
0.603357300 0.685745790 0.528399390
0.271496750 0.841015320 0.456406900
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)
0.47139502 0.22690467 0.49314277
0.59074270 0.45732938 0.41433534
0.31371849 0.34850772 0.67791153
0.37613381 0.56888226 0.53707750
0.33013302 0.21959055 0.57660673
0.61264877 0.29843196 0.45032253
0.30029094 0.51254920 0.67138371
0.51249335 0.59743943 0.44929202
0.33125132 0.09675778 0.66022110
0.21844945 0.21971678 0.47787487
0.66354760 0.23084977 0.32815883
0.70872132 0.28910689 0.56383086
0.15692516 0.55120656 0.66086338
0.36448076 0.56834742 0.79362850
0.31332519 0.90131574 0.47112516
0.47097529 0.65882063 0.32047665
0.60335730 0.68574579 0.52839939
0.27149675 0.84101532 0.45640690
position of ions in cartesian coordinates (Angst):
4.71395020 2.26904670 4.93142770
5.90742700 4.57329380 4.14335340
3.13718490 3.48507720 6.77911530
3.76133810 5.68882260 5.37077500
3.30133020 2.19590550 5.76606730
6.12648770 2.98431960 4.50322530
3.00290940 5.12549200 6.71383710
5.12493350 5.97439430 4.49292020
3.31251320 0.96757780 6.60221100
2.18449450 2.19716780 4.77874870
6.63547600 2.30849770 3.28158830
7.08721320 2.89106890 5.63830860
1.56925160 5.51206560 6.60863380
3.64480760 5.68347420 7.93628500
3.13325190 9.01315740 4.71125160
4.70975290 6.58820630 3.20476650
6.03357300 6.85745790 5.28399390
2.71496750 8.41015320 4.56406900
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4053 (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) : 0.3736828E+03 (-0.1427960E+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 = 1069.53346663
-Hartree energ DENC = -2861.15922190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04259840
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00862625
eigenvalues EBANDS = -267.46745297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.68283440 eV
energy without entropy = 373.67420815 energy(sigma->0) = 373.67995898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3701501E+03 (-0.3577710E+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 = 1069.53346663
-Hartree energ DENC = -2861.15922190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04259840
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00196196
eigenvalues EBANDS = -637.61093150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53269157 eV
energy without entropy = 3.53072961 energy(sigma->0) = 3.53203759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002433E+03 (-0.9993649E+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 = 1069.53346663
-Hartree energ DENC = -2861.15922190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04259840
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01493291
eigenvalues EBANDS = -737.86721803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71062400 eV
energy without entropy = -96.72555691 energy(sigma->0) = -96.71560163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4543943E+01 (-0.4531208E+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 = 1069.53346663
-Hartree energ DENC = -2861.15922190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04259840
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01755653
eigenvalues EBANDS = -742.41378429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25456665 eV
energy without entropy = -101.27212317 energy(sigma->0) = -101.26041882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8843505E-01 (-0.8838126E-01)
number of electron 49.9999997 magnetization
augmentation part 2.7039089 magnetization
Broyden mixing:
rms(total) = 0.22695E+01 rms(broyden)= 0.22686E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -2861.15922190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04259840
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723040
eigenvalues EBANDS = -742.50189322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34300170 eV
energy without entropy = -101.36023210 energy(sigma->0) = -101.34874517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688162E+01 (-0.3104485E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1349883 magnetization
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11870E+01
rms(prec ) = 0.13196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -2963.27430029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88752243
PAW double counting = 3153.88434784 -3092.27877760
entropy T*S EENTRO = 0.01985172
eigenvalues EBANDS = -637.06210150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65483958 eV
energy without entropy = -92.67469130 energy(sigma->0) = -92.66145682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8631727E+00 (-0.1736470E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0489141 magnetization
Broyden mixing:
rms(total) = 0.47896E+00 rms(broyden)= 0.47890E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1166 1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -2989.71135800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07012223
PAW double counting = 4863.41313728 -4801.93389435
entropy T*S EENTRO = 0.01693512
eigenvalues EBANDS = -611.81522698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79166688 eV
energy without entropy = -91.80860199 energy(sigma->0) = -91.79731192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3747055E+00 (-0.5374912E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0673303 magnetization
Broyden mixing:
rms(total) = 0.16235E+00 rms(broyden)= 0.16234E+00
rms(prec ) = 0.22095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1952 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3005.27518749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37211750
PAW double counting = 5628.82643326 -5567.35919728
entropy T*S EENTRO = 0.01479556
eigenvalues EBANDS = -597.16454071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41696135 eV
energy without entropy = -91.43175691 energy(sigma->0) = -91.42189320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8070268E-01 (-0.1327470E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0699368 magnetization
Broyden mixing:
rms(total) = 0.41947E-01 rms(broyden)= 0.41927E-01
rms(prec ) = 0.84265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5824
2.4391 1.0990 1.0990 1.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3020.93515512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37382446
PAW double counting = 5927.91926518 -5866.50432883
entropy T*S EENTRO = 0.01464371
eigenvalues EBANDS = -582.37312590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33625867 eV
energy without entropy = -91.35090238 energy(sigma->0) = -91.34113991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7927732E-02 (-0.4539479E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0590850 magnetization
Broyden mixing:
rms(total) = 0.30369E-01 rms(broyden)= 0.30357E-01
rms(prec ) = 0.52594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.5069 2.5069 0.9565 1.1716 1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3030.83738938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76497411
PAW double counting = 5940.05297494 -5878.65367636
entropy T*S EENTRO = 0.01505636
eigenvalues EBANDS = -572.83888842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32833094 eV
energy without entropy = -91.34338730 energy(sigma->0) = -91.33334972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4843155E-02 (-0.1424985E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0669028 magnetization
Broyden mixing:
rms(total) = 0.15128E-01 rms(broyden)= 0.15119E-01
rms(prec ) = 0.29698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
2.8190 1.9665 1.9665 0.9472 1.1581 1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3031.89874821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66254819
PAW double counting = 5857.02965816 -5795.58131629
entropy T*S EENTRO = 0.01501584
eigenvalues EBANDS = -571.72894961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33317409 eV
energy without entropy = -91.34818994 energy(sigma->0) = -91.33817937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2820057E-02 (-0.2821806E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0668610 magnetization
Broyden mixing:
rms(total) = 0.10758E-01 rms(broyden)= 0.10757E-01
rms(prec ) = 0.18871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7901
3.6344 2.4908 2.1246 1.1620 1.1620 0.9452 1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3034.85800680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76859731
PAW double counting = 5879.33544048 -5817.88678240
entropy T*S EENTRO = 0.01501624
eigenvalues EBANDS = -568.87887681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33599415 eV
energy without entropy = -91.35101039 energy(sigma->0) = -91.34099956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3523304E-02 (-0.2037773E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0637640 magnetization
Broyden mixing:
rms(total) = 0.47409E-02 rms(broyden)= 0.47361E-02
rms(prec ) = 0.89663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8285
4.0717 2.3539 2.3539 1.4687 0.9522 1.0924 1.1677 1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3036.62018677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79275067
PAW double counting = 5881.26947138 -5819.82315689
entropy T*S EENTRO = 0.01508076
eigenvalues EBANDS = -567.14209444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33951745 eV
energy without entropy = -91.35459822 energy(sigma->0) = -91.34454437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3469568E-02 (-0.9043140E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0651601 magnetization
Broyden mixing:
rms(total) = 0.35273E-02 rms(broyden)= 0.35248E-02
rms(prec ) = 0.56668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
5.5315 2.6700 2.3448 1.6501 1.0842 1.0842 0.9187 1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3036.91756919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78097876
PAW double counting = 5881.35499988 -5819.90642285
entropy T*S EENTRO = 0.01510750
eigenvalues EBANDS = -566.83869895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34298702 eV
energy without entropy = -91.35809452 energy(sigma->0) = -91.34802285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1021516E-02 (-0.2212212E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0642081 magnetization
Broyden mixing:
rms(total) = 0.28560E-02 rms(broyden)= 0.28552E-02
rms(prec ) = 0.42760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.7571 2.7077 2.2111 1.8746 1.1354 1.1354 0.9486 0.9486 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.19858894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79062745
PAW double counting = 5885.24891445 -5823.80359590
entropy T*S EENTRO = 0.01511301
eigenvalues EBANDS = -566.56509643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34400854 eV
energy without entropy = -91.35912154 energy(sigma->0) = -91.34904621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9057166E-03 (-0.1922127E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0645823 magnetization
Broyden mixing:
rms(total) = 0.11961E-02 rms(broyden)= 0.11936E-02
rms(prec ) = 0.22587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.7626 3.1387 2.5220 1.9893 1.1638 1.1638 1.1965 0.9510 0.9510 1.0073
1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.11084615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78186140
PAW double counting = 5881.11059845 -5819.66328588
entropy T*S EENTRO = 0.01508744
eigenvalues EBANDS = -566.64694734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34491425 eV
energy without entropy = -91.36000170 energy(sigma->0) = -91.34994340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.7230493E-03 (-0.6920610E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0646082 magnetization
Broyden mixing:
rms(total) = 0.14387E-02 rms(broyden)= 0.14386E-02
rms(prec ) = 0.19000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
6.9786 3.4215 2.5430 2.1207 1.7083 0.9746 0.9746 1.1442 1.1442 0.9434
0.9434 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.11448014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78088074
PAW double counting = 5881.29750893 -5819.85037775
entropy T*S EENTRO = 0.01508688
eigenvalues EBANDS = -566.64287378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34563730 eV
energy without entropy = -91.36072418 energy(sigma->0) = -91.35066626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2324932E-03 (-0.2723904E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0647039 magnetization
Broyden mixing:
rms(total) = 0.87199E-03 rms(broyden)= 0.87173E-03
rms(prec ) = 0.11253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0747
7.2928 4.1039 2.6081 2.6081 1.7378 1.0439 1.0439 1.1728 1.1728 1.3175
1.0016 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.07146946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77869612
PAW double counting = 5880.09160123 -5818.64396772
entropy T*S EENTRO = 0.01509394
eigenvalues EBANDS = -566.68444173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34586980 eV
energy without entropy = -91.36096374 energy(sigma->0) = -91.35090111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1314976E-03 (-0.3516434E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0644441 magnetization
Broyden mixing:
rms(total) = 0.67761E-03 rms(broyden)= 0.67684E-03
rms(prec ) = 0.86275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
7.5838 4.3954 2.5563 2.5563 1.7724 1.0648 1.0648 1.5152 1.1663 1.1663
0.9870 0.9870 0.9294 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.07562492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77931689
PAW double counting = 5880.62395713 -5819.17684782
entropy T*S EENTRO = 0.01509997
eigenvalues EBANDS = -566.68052037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34600129 eV
energy without entropy = -91.36110126 energy(sigma->0) = -91.35103462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1239022E-04 (-0.2637918E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0644593 magnetization
Broyden mixing:
rms(total) = 0.38063E-03 rms(broyden)= 0.38060E-03
rms(prec ) = 0.48359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.7067 4.5447 2.6088 2.6088 1.8912 1.1194 1.1194 1.2752 1.1563 1.1563
1.0535 1.0535 0.9324 0.9324 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.08134506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77975648
PAW double counting = 5880.92647518 -5819.47933670
entropy T*S EENTRO = 0.01509550
eigenvalues EBANDS = -566.67527691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34601368 eV
energy without entropy = -91.36110918 energy(sigma->0) = -91.35104552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1256911E-04 (-0.4479932E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0644558 magnetization
Broyden mixing:
rms(total) = 0.12728E-03 rms(broyden)= 0.12669E-03
rms(prec ) = 0.17757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0038
7.8526 4.7736 2.8224 2.5328 1.9347 1.1411 1.1411 1.4570 1.2300 1.2300
1.1855 1.1855 0.9462 0.9462 0.9106 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.08179135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77987047
PAW double counting = 5880.86950004 -5819.42237342
entropy T*S EENTRO = 0.01509429
eigenvalues EBANDS = -566.67494411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34602625 eV
energy without entropy = -91.36112055 energy(sigma->0) = -91.35105768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.9898718E-05 (-0.1166623E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0644558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.53346663
-Hartree energ DENC = -3037.08388803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77998240
PAW double counting = 5880.77483234 -5819.32774697
entropy T*S EENTRO = 0.01509485
eigenvalues EBANDS = -566.67292856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34603615 eV
energy without entropy = -91.36113100 energy(sigma->0) = -91.35106777
--------------------------------------------------------------------------------------------------------
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 -79.7202 2 -79.6951 3 -79.6984 4 -79.7398 5 -93.1593
6 -93.1475 7 -93.1701 8 -93.1684 9 -39.7090 10 -39.6559
11 -39.6768 12 -39.6327 13 -39.6998 14 -39.7086 15 -40.4693
16 -39.6737 17 -39.6684 18 -40.4694
E-fermi : -5.7058 XC(G=0): -2.6042 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3153 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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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.031 -0.020 -0.000 0.039 0.025 0.001
-16.771 20.579 0.039 0.025 0.001 -0.050 -0.032 -0.001
-0.031 0.039 -10.246 0.011 -0.038 12.657 -0.015 0.051
-0.020 0.025 0.011 -10.253 0.061 -0.015 12.666 -0.082
-0.000 0.001 -0.038 0.061 -10.361 0.051 -0.082 12.810
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0.025 -0.032 -0.015 12.666 -0.082 0.020 -15.566 0.110
0.001 -0.001 0.051 -0.082 12.810 -0.068 0.110 -15.760
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.109 0.067 0.001 0.044 0.027 0.000
0.579 0.140 0.101 0.064 0.001 0.020 0.012 0.000
0.109 0.101 2.254 -0.028 0.075 0.270 -0.016 0.052
0.067 0.064 -0.028 2.289 -0.119 -0.016 0.283 -0.083
0.001 0.001 0.075 -0.119 2.491 0.052 -0.083 0.428
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0.000 0.000 0.052 -0.083 0.428 0.015 -0.023 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 241.36534 1168.15180 -339.98572 -21.78412 -43.29648 -725.96341
Hartree 912.84994 1631.03239 493.19488 -24.79856 -33.25344 -472.00865
E(xc) -204.43246 -203.96148 -204.83420 0.10644 -0.00324 -0.60831
Local -1729.85092 -3357.64923 -744.64834 50.52773 76.46570 1174.71195
n-local 14.32636 14.01228 15.28504 -0.74192 0.18561 0.87144
augment 7.58837 7.04409 8.01474 -0.01371 -0.00423 0.76808
Kinetic 747.23622 731.08739 762.06247 -3.35428 -0.20233 22.19063
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3840874 -2.7497015 -3.3780728 -0.0584151 -0.1084029 -0.0382752
in kB -5.4219082 -4.4055094 -5.4122717 -0.0935913 -0.1736807 -0.0613236
external PRESSURE = -5.0798964 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.176E+03 0.632E+02 0.292E+02 -.189E+03 -.713E+02 0.139E+00 0.127E+02 0.809E+01 -.136E-04 -.261E-03 0.623E-04
-.160E+03 -.524E+02 0.136E+03 0.171E+03 0.558E+02 -.150E+03 -.109E+02 -.346E+01 0.142E+02 0.191E-03 0.134E-03 -.353E-03
0.950E+02 0.633E+02 -.193E+03 -.953E+02 -.702E+02 0.214E+03 0.317E+00 0.690E+01 -.207E+02 -.929E-04 -.110E-03 0.404E-03
0.901E+02 -.147E+03 0.276E+02 -.102E+03 0.152E+03 -.371E+02 0.119E+02 -.561E+01 0.943E+01 -.150E-03 0.262E-03 0.546E-04
0.112E+03 0.142E+03 -.825E+01 -.115E+03 -.144E+03 0.796E+01 0.262E+01 0.231E+01 0.277E+00 -.129E-03 0.138E-03 0.371E-03
-.162E+03 0.896E+02 0.372E+02 0.166E+03 -.911E+02 -.371E+02 -.320E+01 0.150E+01 -.109E+00 0.365E-04 0.360E-03 -.145E-03
0.101E+03 -.985E+02 -.133E+03 -.103E+03 0.100E+03 0.135E+03 0.139E+01 -.180E+01 -.209E+01 0.154E-03 -.148E-03 -.140E-04
-.642E+02 -.158E+03 0.660E+02 0.653E+02 0.161E+03 -.670E+02 -.117E+01 -.303E+01 0.103E+01 -.689E-04 -.232E-03 0.182E-04
0.922E+01 0.420E+02 -.285E+02 -.921E+01 -.446E+02 0.303E+02 -.268E-01 0.265E+01 -.181E+01 -.138E-04 -.512E-04 0.458E-04
0.441E+02 0.150E+02 0.291E+02 -.465E+02 -.151E+02 -.312E+02 0.236E+01 0.190E-03 0.210E+01 -.245E-04 -.321E-05 0.159E-04
-.281E+02 0.264E+02 0.399E+02 0.292E+02 -.279E+02 -.425E+02 -.110E+01 0.145E+01 0.264E+01 0.125E-04 -.190E-04 -.709E-04
-.436E+02 0.122E+02 -.295E+02 0.456E+02 -.125E+02 0.319E+02 -.204E+01 0.192E+00 -.240E+01 0.270E-04 0.269E-04 0.494E-04
0.495E+02 -.192E+02 -.978E+01 -.525E+02 0.200E+02 0.956E+01 0.307E+01 -.829E+00 0.229E+00 -.898E-06 0.670E-06 0.533E-04
-.841E+01 -.243E+02 -.483E+02 0.976E+01 0.254E+02 0.508E+02 -.137E+01 -.119E+01 -.261E+01 0.147E-04 0.274E-04 0.400E-04
-.191E+01 -.163E+02 0.240E+01 0.479E+01 0.204E+02 -.139E+01 -.283E+01 -.408E+01 -.996E+00 0.431E-04 -.160E-04 0.297E-04
0.541E+01 -.292E+02 0.455E+02 -.630E+01 0.305E+02 -.482E+02 0.900E+00 -.131E+01 0.279E+01 0.144E-04 0.305E-04 -.431E-04
-.345E+02 -.371E+02 -.169E+02 0.364E+02 0.389E+02 0.185E+02 -.191E+01 -.186E+01 -.166E+01 -.383E-04 0.199E-04 0.112E-04
0.241E+02 0.669E+01 0.114E+02 -.270E+02 -.109E+02 -.124E+02 0.285E+01 0.410E+01 0.100E+01 0.744E-04 0.212E-04 0.360E-04
-----------------------------------------------------------------------------------------------
-.102E+01 -.859E+01 -.936E+01 0.995E-13 0.355E-14 -.266E-13 0.103E+01 0.860E+01 0.936E+01 0.349E-04 0.181E-03 0.566E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71395 2.26905 4.93143 -0.029025 -0.032258 0.007873
5.90743 4.57329 4.14335 -0.037972 -0.008758 0.036581
3.13718 3.48508 6.77912 -0.002658 0.001739 0.011462
3.76134 5.68882 5.37078 0.072291 0.069353 -0.074790
3.30133 2.19591 5.76607 0.035233 0.024682 -0.018226
6.12649 2.98432 4.50323 0.016440 0.037986 -0.004603
3.00291 5.12549 6.71384 0.016370 0.010872 -0.021280
5.12493 5.97439 4.49292 -0.056397 -0.005979 0.047553
3.31251 0.96758 6.60221 -0.011211 0.023284 -0.002389
2.18449 2.19717 4.77875 0.018248 -0.028210 0.015871
6.63548 2.30850 3.28159 -0.014384 0.001062 0.028915
7.08721 2.89107 5.63831 0.002255 -0.034800 -0.001314
1.56925 5.51207 6.60863 0.029632 -0.021279 0.010947
3.64481 5.68347 7.93628 -0.019519 -0.025782 -0.013110
3.13325 9.01316 4.71125 0.045559 0.078381 0.013688
4.70975 6.58821 3.20477 0.017642 0.023279 0.042175
6.03357 6.85746 5.28399 -0.029168 -0.043369 -0.056920
2.71497 8.41015 4.56407 -0.053333 -0.070204 -0.022435
-----------------------------------------------------------------------------------
total drift: 0.009502 0.010608 0.006660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3460361518 eV
energy without entropy= -91.3611309996 energy(sigma->0) = -91.35106777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.235 2.975 0.005 4.215
3 1.238 2.967 0.005 4.211
4 1.234 2.977 0.005 4.216
5 0.672 0.954 0.305 1.930
6 0.671 0.954 0.308 1.933
7 0.673 0.955 0.305 1.933
8 0.672 0.951 0.305 1.928
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 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.959
User time (sec): 158.223
System time (sec): 0.736
Elapsed time (sec): 159.124
Maximum memory used (kb): 889664.
Average memory used (kb): N/A
Minor page faults: 163715
Major page faults: 0
Voluntary context switches: 2384