iterations/neb0_image08_iter50_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 2024.09.29 22:48:20
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 0.215 0.487- 6 1.64 5 1.65
2 0.555 0.459 0.401- 8 1.64 6 1.65
3 0.333 0.355 0.674- 5 1.65 7 1.65
4 0.365 0.589 0.543- 7 1.65 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.50 3 1.65 1 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.297 0.516 0.674- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.333 0.104 0.669- 5 1.48
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.325- 6 1.48
12 0.698 0.320 0.557- 6 1.49
13 0.150 0.537 0.667- 7 1.49
14 0.353 0.574 0.800- 7 1.49
15 0.333 0.835 0.415- 18 0.76
16 0.478 0.682 0.330- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.820 0.488- 15 0.76
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)
0.471691640 0.214924120 0.487172470
0.555330040 0.458533720 0.401021120
0.332526310 0.355006160 0.673712230
0.365467140 0.588743540 0.543008490
0.333873660 0.221035420 0.577899580
0.601271420 0.306141170 0.443681050
0.297209390 0.516356550 0.674460530
0.503562220 0.604664600 0.453776750
0.333372160 0.103922290 0.669095680
0.216007690 0.223535300 0.485880570
0.662212970 0.241557230 0.324723060
0.697757750 0.319655580 0.556966960
0.149686580 0.537073040 0.667411250
0.353068950 0.573848890 0.800078050
0.333131360 0.834639500 0.414746850
0.478489580 0.681787640 0.329607890
0.605233430 0.671475580 0.539632840
0.320193820 0.819617630 0.488182620
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)
0.47169164 0.21492412 0.48717247
0.55533004 0.45853372 0.40102112
0.33252631 0.35500616 0.67371223
0.36546714 0.58874354 0.54300849
0.33387366 0.22103542 0.57789958
0.60127142 0.30614117 0.44368105
0.29720939 0.51635655 0.67446053
0.50356222 0.60466460 0.45377675
0.33337216 0.10392229 0.66909568
0.21600769 0.22353530 0.48588057
0.66221297 0.24155723 0.32472306
0.69775775 0.31965558 0.55696696
0.14968658 0.53707304 0.66741125
0.35306895 0.57384889 0.80007805
0.33313136 0.83463950 0.41474685
0.47848958 0.68178764 0.32960789
0.60523343 0.67147558 0.53963284
0.32019382 0.81961763 0.48818262
position of ions in cartesian coordinates (Angst):
4.71691640 2.14924120 4.87172470
5.55330040 4.58533720 4.01021120
3.32526310 3.55006160 6.73712230
3.65467140 5.88743540 5.43008490
3.33873660 2.21035420 5.77899580
6.01271420 3.06141170 4.43681050
2.97209390 5.16356550 6.74460530
5.03562220 6.04664600 4.53776750
3.33372160 1.03922290 6.69095680
2.16007690 2.23535300 4.85880570
6.62212970 2.41557230 3.24723060
6.97757750 3.19655580 5.56966960
1.49686580 5.37073040 6.67411250
3.53068950 5.73848890 8.00078050
3.33131360 8.34639500 4.14746850
4.78489580 6.81787640 3.29607890
6.05233430 6.71475580 5.39632840
3.20193820 8.19617630 4.88182620
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4065 (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) : 0.3751725E+03 (-0.1427367E+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 = 1093.37939585
-Hartree energ DENC = -2885.74247661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15657700
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00608403
eigenvalues EBANDS = -265.35185909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.17253917 eV
energy without entropy = 375.16645514 energy(sigma->0) = 375.17051116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3714522E+03 (-0.3577773E+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 = 1093.37939585
-Hartree energ DENC = -2885.74247661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15657700
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00535756
eigenvalues EBANDS = -636.80333004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72034175 eV
energy without entropy = 3.71498419 energy(sigma->0) = 3.71855590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002721E+03 (-0.9993894E+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 = 1093.37939585
-Hartree energ DENC = -2885.74247661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15657700
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01519865
eigenvalues EBANDS = -737.08525741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55174453 eV
energy without entropy = -96.56694318 energy(sigma->0) = -96.55681075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4458091E+01 (-0.4448065E+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 = 1093.37939585
-Hartree energ DENC = -2885.74247661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15657700
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02058173
eigenvalues EBANDS = -741.54873151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00983555 eV
energy without entropy = -101.03041728 energy(sigma->0) = -101.01669613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8899498E-01 (-0.8895389E-01)
number of electron 49.9999912 magnetization
augmentation part 2.6920602 magnetization
Broyden mixing:
rms(total) = 0.22564E+01 rms(broyden)= 0.22555E+01
rms(prec ) = 0.27587E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -2885.74247661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15657700
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02019141
eigenvalues EBANDS = -741.63733618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09883053 eV
energy without entropy = -101.11902195 energy(sigma->0) = -101.10556100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8567385E+01 (-0.3076966E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1229683 magnetization
Broyden mixing:
rms(total) = 0.11822E+01 rms(broyden)= 0.11818E+01
rms(prec ) = 0.13143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
1.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -2987.16604422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93059829
PAW double counting = 3141.92050770 -3080.29403447
entropy T*S EENTRO = 0.01825333
eigenvalues EBANDS = -636.95527300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53144533 eV
energy without entropy = -92.54969865 energy(sigma->0) = -92.53752977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8515867E+00 (-0.1672268E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0375465 magnetization
Broyden mixing:
rms(total) = 0.47992E+00 rms(broyden)= 0.47986E+00
rms(prec ) = 0.58462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1137 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3013.29335051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06565189
PAW double counting = 4831.36530877 -4769.85498449
entropy T*S EENTRO = 0.01587130
eigenvalues EBANDS = -611.99290263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67985862 eV
energy without entropy = -91.69572993 energy(sigma->0) = -91.68514906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3776858E+00 (-0.5593200E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0575048 magnetization
Broyden mixing:
rms(total) = 0.16214E+00 rms(broyden)= 0.16212E+00
rms(prec ) = 0.22225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1889 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3029.01918631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35811287
PAW double counting = 5591.38284434 -5529.87901707
entropy T*S EENTRO = 0.01443831
eigenvalues EBANDS = -597.17391199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30217281 eV
energy without entropy = -91.31661112 energy(sigma->0) = -91.30698558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8386245E-01 (-0.1277898E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0589991 magnetization
Broyden mixing:
rms(total) = 0.42446E-01 rms(broyden)= 0.42423E-01
rms(prec ) = 0.86593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5958
2.4796 1.0931 1.0931 1.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3044.92227115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35536718
PAW double counting = 5887.94891207 -5826.49871763
entropy T*S EENTRO = 0.01431134
eigenvalues EBANDS = -582.13045922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21831037 eV
energy without entropy = -91.23262171 energy(sigma->0) = -91.22308081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9606142E-02 (-0.4771004E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0483326 magnetization
Broyden mixing:
rms(total) = 0.30974E-01 rms(broyden)= 0.30962E-01
rms(prec ) = 0.53870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
2.5131 2.5131 0.9516 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3055.29512962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76237284
PAW double counting = 5903.15272185 -5841.71706759
entropy T*S EENTRO = 0.01455611
eigenvalues EBANDS = -572.14070486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20870423 eV
energy without entropy = -91.22326034 energy(sigma->0) = -91.21355626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5145215E-02 (-0.1554616E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0568052 magnetization
Broyden mixing:
rms(total) = 0.17471E-01 rms(broyden)= 0.17462E-01
rms(prec ) = 0.31662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
2.8270 2.0158 2.0158 0.9363 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3056.33124395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64112651
PAW double counting = 5806.86439146 -5745.37755503
entropy T*S EENTRO = 0.01448405
eigenvalues EBANDS = -571.03959952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21384944 eV
energy without entropy = -91.22833349 energy(sigma->0) = -91.21867746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2603976E-02 (-0.3077142E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0571543 magnetization
Broyden mixing:
rms(total) = 0.13376E-01 rms(broyden)= 0.13375E-01
rms(prec ) = 0.21206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
3.7713 2.6112 1.9849 0.9585 1.0810 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3059.28434201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74460222
PAW double counting = 5831.78452170 -5770.29595670
entropy T*S EENTRO = 0.01442192
eigenvalues EBANDS = -568.19424759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21645342 eV
energy without entropy = -91.23087534 energy(sigma->0) = -91.22126072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4144410E-02 (-0.3001352E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0525765 magnetization
Broyden mixing:
rms(total) = 0.56924E-02 rms(broyden)= 0.56845E-02
rms(prec ) = 0.95994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
4.3063 2.4698 2.2819 1.2933 0.9797 1.0351 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.20242632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78026629
PAW double counting = 5841.66846565 -5780.18568980
entropy T*S EENTRO = 0.01446719
eigenvalues EBANDS = -566.31022787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22059783 eV
energy without entropy = -91.23506502 energy(sigma->0) = -91.22542022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2736898E-02 (-0.4789295E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0530038 magnetization
Broyden mixing:
rms(total) = 0.35543E-02 rms(broyden)= 0.35534E-02
rms(prec ) = 0.58121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
5.8033 2.7507 2.4696 1.6697 0.9160 1.0745 1.0745 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.62682067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78300172
PAW double counting = 5845.22558379 -5783.74163211
entropy T*S EENTRO = 0.01449713
eigenvalues EBANDS = -565.89251163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22333472 eV
energy without entropy = -91.23783186 energy(sigma->0) = -91.22816710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2211649E-02 (-0.2140506E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0531259 magnetization
Broyden mixing:
rms(total) = 0.27468E-02 rms(broyden)= 0.27466E-02
rms(prec ) = 0.38981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
6.1882 2.7619 2.2960 1.9418 1.1526 1.1526 0.9399 0.9399 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.84184539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78270858
PAW double counting = 5844.50545753 -5783.02286344
entropy T*S EENTRO = 0.01449392
eigenvalues EBANDS = -565.67804461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22554637 eV
energy without entropy = -91.24004029 energy(sigma->0) = -91.23037768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9304229E-03 (-0.1727846E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0541052 magnetization
Broyden mixing:
rms(total) = 0.13364E-02 rms(broyden)= 0.13347E-02
rms(prec ) = 0.20901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0387
6.9043 3.2479 2.5422 2.0433 1.3563 0.9312 0.9312 1.1414 1.1414 1.0932
1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.64679691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76842609
PAW double counting = 5837.18911927 -5775.70384479
entropy T*S EENTRO = 0.01447052
eigenvalues EBANDS = -565.86239803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22647680 eV
energy without entropy = -91.24094732 energy(sigma->0) = -91.23130030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.4922673E-03 (-0.3619512E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0541178 magnetization
Broyden mixing:
rms(total) = 0.13766E-02 rms(broyden)= 0.13765E-02
rms(prec ) = 0.17395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0838
7.2803 3.7112 2.6155 2.2316 1.8067 1.1632 1.1632 1.1206 1.1206 0.9057
0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.65037556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76824204
PAW double counting = 5837.88081122 -5776.39591331
entropy T*S EENTRO = 0.01447921
eigenvalues EBANDS = -565.85875969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22696906 eV
energy without entropy = -91.24144827 energy(sigma->0) = -91.23179547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2074454E-03 (-0.3055185E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0538470 magnetization
Broyden mixing:
rms(total) = 0.56137E-03 rms(broyden)= 0.56097E-03
rms(prec ) = 0.71794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0721
7.4787 4.2309 2.6472 2.4398 1.8070 1.0477 1.0477 1.1332 1.1332 1.0689
1.0689 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.64803850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76885132
PAW double counting = 5838.96383416 -5777.47938831
entropy T*S EENTRO = 0.01448897
eigenvalues EBANDS = -565.86147120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22717651 eV
energy without entropy = -91.24166548 energy(sigma->0) = -91.23200617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4741622E-04 (-0.5749554E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0537381 magnetization
Broyden mixing:
rms(total) = 0.23179E-03 rms(broyden)= 0.23162E-03
rms(prec ) = 0.33281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0632
7.6128 4.3948 2.6334 2.4223 1.7843 1.2554 1.2554 1.1665 1.1665 1.1573
1.1573 0.9540 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.64503326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76886379
PAW double counting = 5839.27351573 -5777.78914369
entropy T*S EENTRO = 0.01448225
eigenvalues EBANDS = -565.86445580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22722393 eV
energy without entropy = -91.24170618 energy(sigma->0) = -91.23205134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3279350E-04 (-0.6722867E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0536992 magnetization
Broyden mixing:
rms(total) = 0.33710E-03 rms(broyden)= 0.33685E-03
rms(prec ) = 0.43701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0785
7.8786 4.7479 2.8053 2.6872 1.8959 1.8959 0.9875 0.9875 1.1464 1.1464
1.1216 1.1216 0.9308 0.9308 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.65166414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76931515
PAW double counting = 5839.43709515 -5777.95281515
entropy T*S EENTRO = 0.01447571
eigenvalues EBANDS = -565.85821048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22725672 eV
energy without entropy = -91.24173243 energy(sigma->0) = -91.23208196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1255661E-04 (-0.1908106E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0536858 magnetization
Broyden mixing:
rms(total) = 0.28556E-03 rms(broyden)= 0.28555E-03
rms(prec ) = 0.35696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0163
7.9030 4.8802 2.8777 2.6476 1.9085 1.9085 1.0485 1.0485 1.1435 1.1435
1.1189 1.1189 0.9241 0.9241 0.8330 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.65223023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76942922
PAW double counting = 5839.60673830 -5778.12250622
entropy T*S EENTRO = 0.01448012
eigenvalues EBANDS = -565.85772751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22726928 eV
energy without entropy = -91.24174940 energy(sigma->0) = -91.23209598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1221390E-05 (-0.1202544E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0536858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.37939585
-Hartree energ DENC = -3061.65158590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76938820
PAW double counting = 5839.62730343 -5778.14308022
entropy T*S EENTRO = 0.01448337
eigenvalues EBANDS = -565.85832642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22727050 eV
energy without entropy = -91.24175386 energy(sigma->0) = -91.23209829
--------------------------------------------------------------------------------------------------------
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 -79.6934 2 -79.6788 3 -79.7334 4 -79.7069 5 -93.1720
6 -93.1281 7 -93.2094 8 -93.1216 9 -39.6902 10 -39.6986
11 -39.6862 12 -39.6374 13 -39.7348 14 -39.7191 15 -40.2722
16 -39.6445 17 -39.6786 18 -40.2983
E-fermi : -5.7412 XC(G=0): -2.5852 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3077 2.00000
2 -23.7787 2.00000
3 -23.7749 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.059 0.028 -0.004 -0.074 -0.036 0.004
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-0.022 0.028 0.011 -10.254 0.061 -0.014 12.667 -0.082
0.003 -0.004 -0.037 0.061 -10.345 0.050 -0.082 12.789
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0.028 -0.036 -0.014 12.667 -0.082 0.019 -15.568 0.110
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.051 -0.084 0.407 0.014 -0.023 0.076
------------------------ 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 58.47494 1261.76073 -226.85841 -79.35982 -42.73924 -717.68060
Hartree 773.44409 1711.53588 576.66098 -59.56364 -35.31151 -467.75143
E(xc) -204.53979 -203.92159 -204.59681 -0.10077 -0.05954 -0.60791
Local -1412.79328 -3534.38290 -933.97811 137.73014 76.66061 1162.35384
n-local 15.15039 14.55173 15.26160 0.34021 0.58369 0.33765
augment 7.58998 6.95297 7.78279 0.01034 -0.04180 0.77111
Kinetic 751.81227 733.94196 754.17605 0.38871 0.67368 22.85741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3283513 -2.0281517 -4.0188542 -0.5548386 -0.2341171 0.2800744
in kB -5.3326090 -3.2494587 -6.4389172 -0.8889498 -0.3750972 0.4487288
external PRESSURE = -5.0069949 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.194E+03 0.660E+02 0.360E+02 -.213E+03 -.751E+02 -.126E+01 0.189E+02 0.923E+01 0.713E-04 -.608E-03 -.240E-03
-.115E+03 -.405E+02 0.169E+03 0.117E+03 0.412E+02 -.189E+03 -.120E+01 -.955E+00 0.194E+02 0.140E-03 0.209E-03 -.660E-03
0.638E+02 0.605E+02 -.192E+03 -.572E+02 -.657E+02 0.210E+03 -.666E+01 0.539E+01 -.186E+02 0.951E-04 -.188E-03 0.907E-03
0.987E+02 -.152E+03 0.132E+02 -.112E+03 0.163E+03 -.215E+02 0.133E+02 -.109E+02 0.835E+01 -.119E-03 0.349E-03 -.314E-04
0.118E+03 0.139E+03 -.157E+02 -.121E+03 -.141E+03 0.161E+02 0.264E+01 0.209E+01 -.390E+00 0.137E-03 0.416E-03 0.394E-03
-.170E+03 0.740E+02 0.386E+02 0.174E+03 -.747E+02 -.385E+02 -.327E+01 0.854E+00 -.132E+00 -.192E-03 0.107E-03 -.118E-03
0.110E+03 -.835E+02 -.136E+03 -.112E+03 0.851E+02 0.138E+03 0.176E+01 -.160E+01 -.244E+01 0.231E-03 -.524E-03 0.960E-05
-.804E+02 -.152E+03 0.541E+02 0.827E+02 0.155E+03 -.553E+02 -.244E+01 -.260E+01 0.108E+01 -.704E-04 -.182E-03 -.502E-04
0.101E+02 0.411E+02 -.306E+02 -.102E+02 -.436E+02 0.326E+02 -.243E-02 0.252E+01 -.199E+01 -.215E-04 -.605E-04 0.632E-04
0.461E+02 0.150E+02 0.261E+02 -.484E+02 -.149E+02 -.279E+02 0.246E+01 -.439E-01 0.193E+01 -.605E-04 -.682E-05 -.103E-04
-.315E+02 0.244E+02 0.390E+02 0.328E+02 -.258E+02 -.416E+02 -.131E+01 0.140E+01 0.259E+01 0.380E-04 -.375E-04 -.899E-04
-.459E+02 0.588E+01 -.289E+02 0.478E+02 -.570E+01 0.313E+02 -.203E+01 -.303E+00 -.236E+01 0.742E-04 0.140E-04 0.635E-04
0.512E+02 -.135E+02 -.110E+02 -.543E+02 0.140E+02 0.108E+02 0.313E+01 -.445E+00 0.139E+00 -.677E-04 -.120E-04 0.496E-04
-.550E+01 -.235E+02 -.488E+02 0.671E+01 0.247E+02 0.514E+02 -.118E+01 -.122E+01 -.268E+01 0.276E-04 0.171E-04 0.855E-04
0.788E+01 -.187E+02 0.309E+02 -.719E+01 0.198E+02 -.353E+02 -.811E+00 -.956E+00 0.477E+01 0.374E-04 0.285E-04 0.261E-04
-.993E+00 -.317E+02 0.437E+02 0.386E+00 0.334E+02 -.464E+02 0.512E+00 -.166E+01 0.272E+01 0.196E-04 0.581E-04 -.779E-04
-.399E+02 -.322E+02 -.199E+02 0.421E+02 0.336E+02 0.217E+02 -.214E+01 -.144E+01 -.181E+01 0.241E-04 0.476E-04 0.286E-04
0.164E+02 -.166E+02 -.136E+02 -.173E+02 0.158E+02 0.180E+02 0.874E+00 0.101E+01 -.476E+01 0.383E-04 0.245E-04 0.205E-04
-----------------------------------------------------------------------------------------------
-.239E+01 -.101E+02 -.150E+02 0.568E-13 0.103E-12 0.746E-13 0.240E+01 0.101E+02 0.150E+02 0.402E-03 -.349E-03 0.370E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71692 2.14924 4.87172 -0.137951 0.059302 0.133899
5.55330 4.58534 4.01021 0.098302 -0.267724 0.046360
3.32526 3.55006 6.73712 -0.088375 0.184181 0.016093
3.65467 5.88744 5.43008 0.026990 -0.130481 0.043666
3.33874 2.21035 5.77900 0.097787 -0.052308 -0.017045
6.01271 3.06141 4.43681 0.076790 0.140159 -0.056698
2.97209 5.16357 6.74461 0.080513 -0.078740 -0.089307
5.03562 6.04665 4.53777 -0.101998 0.068646 -0.044693
3.33372 1.03922 6.69096 -0.029861 -0.045926 -0.050844
2.16008 2.23535 4.85881 0.090634 -0.021479 0.053889
6.62213 2.41557 3.24723 0.005933 0.005077 0.021865
6.97758 3.19656 5.56967 -0.049226 -0.122636 -0.002386
1.49687 5.37073 6.67411 0.077471 -0.020955 -0.060402
3.53069 5.73849 8.00078 0.019963 -0.039142 -0.058536
3.33131 8.34640 4.14747 -0.118622 0.123507 0.330479
4.78490 6.81788 3.29608 -0.095551 0.020238 0.073898
6.05233 6.71476 5.39633 0.076780 -0.049089 0.010517
3.20194 8.19618 4.88183 -0.029578 0.227370 -0.350755
-----------------------------------------------------------------------------------
total drift: 0.010374 0.001065 0.009794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2272704970 eV
energy without entropy= -91.2417538641 energy(sigma->0) = -91.23209829
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.968 0.005 4.211
2 1.237 2.974 0.005 4.216
3 1.237 2.967 0.005 4.210
4 1.236 2.970 0.005 4.211
5 0.673 0.952 0.300 1.925
6 0.672 0.955 0.304 1.931
7 0.672 0.950 0.300 1.921
8 0.673 0.956 0.305 1.935
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.124
User time (sec): 156.292
System time (sec): 0.832
Elapsed time (sec): 157.254
Maximum memory used (kb): 890868.
Average memory used (kb): N/A
Minor page faults: 173942
Major page faults: 0
Voluntary context switches: 2562