./iterations/neb0_image05_iter97_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 01:00:09
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 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.420- 6 1.63 8 1.70
3 0.326 0.357 0.674- 7 1.62 5 1.66
4 0.340 0.595 0.543- 18 1.00 7 1.68 8 2.06
5 0.332 0.223 0.575- 10 1.48 9 1.49 1 1.63 3 1.66
6 0.591 0.333 0.447- 11 1.49 12 1.49 2 1.63 1 1.66
7 0.288 0.514 0.681- 13 1.48 14 1.48 3 1.62 4 1.68
8 0.501 0.649 0.428- 16 1.48 17 1.49 15 1.58 2 1.70 4 2.06
9 0.327 0.101 0.660- 5 1.49
10 0.215 0.230 0.484- 5 1.48
11 0.650 0.279 0.321- 6 1.49
12 0.690 0.330 0.558- 6 1.49
13 0.142 0.540 0.675- 7 1.48
14 0.358 0.575 0.797- 7 1.48
15 0.406 0.775 0.435- 8 1.58
16 0.530 0.675 0.285- 8 1.48
17 0.600 0.697 0.529- 8 1.49
18 0.313 0.690 0.529- 4 1.00
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471126990 0.226111600 0.490189430
0.531763820 0.482211760 0.419985150
0.326189690 0.356708200 0.673841770
0.339660760 0.595174720 0.543161230
0.331813890 0.223273920 0.575116460
0.590782980 0.332653810 0.446799740
0.287526350 0.514309660 0.681291640
0.501391040 0.649246640 0.427937600
0.326710520 0.101369350 0.659881430
0.214944250 0.230491110 0.483915760
0.649523880 0.279179770 0.321292860
0.689774760 0.330334230 0.558426360
0.141698300 0.539565640 0.674743760
0.358002190 0.574714190 0.796759950
0.405773340 0.775139000 0.434935030
0.529726150 0.674903070 0.284778140
0.600396600 0.696824090 0.529005640
0.313280600 0.690307190 0.528996050
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)
0.47112699 0.22611160 0.49018943
0.53176382 0.48221176 0.41998515
0.32618969 0.35670820 0.67384177
0.33966076 0.59517472 0.54316123
0.33181389 0.22327392 0.57511646
0.59078298 0.33265381 0.44679974
0.28752635 0.51430966 0.68129164
0.50139104 0.64924664 0.42793760
0.32671052 0.10136935 0.65988143
0.21494425 0.23049111 0.48391576
0.64952388 0.27917977 0.32129286
0.68977476 0.33033423 0.55842636
0.14169830 0.53956564 0.67474376
0.35800219 0.57471419 0.79675995
0.40577334 0.77513900 0.43493503
0.52972615 0.67490307 0.28477814
0.60039660 0.69682409 0.52900564
0.31328060 0.69030719 0.52899605
position of ions in cartesian coordinates (Angst):
4.71126990 2.26111600 4.90189430
5.31763820 4.82211760 4.19985150
3.26189690 3.56708200 6.73841770
3.39660760 5.95174720 5.43161230
3.31813890 2.23273920 5.75116460
5.90782980 3.32653810 4.46799740
2.87526350 5.14309660 6.81291640
5.01391040 6.49246640 4.27937600
3.26710520 1.01369350 6.59881430
2.14944250 2.30491110 4.83915760
6.49523880 2.79179770 3.21292860
6.89774760 3.30334230 5.58426360
1.41698300 5.39565640 6.74743760
3.58002190 5.74714190 7.96759950
4.05773340 7.75139000 4.34935030
5.29726150 6.74903070 2.84778140
6.00396600 6.96824090 5.29005640
3.13280600 6.90307190 5.28996050
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3735696E+03 (-0.1430850E+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 = 1134.85314535
-Hartree energ DENC = -2926.99076651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63027158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00207738
eigenvalues EBANDS = -267.64577776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.56961327 eV
energy without entropy = 373.57169065 energy(sigma->0) = 373.57030573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3704354E+03 (-0.3581382E+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 = 1134.85314535
-Hartree energ DENC = -2926.99076651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63027158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00583252
eigenvalues EBANDS = -638.08906347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.13423746 eV
energy without entropy = 3.12840495 energy(sigma->0) = 3.13229329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9738660E+02 (-0.9703996E+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 = 1134.85314535
-Hartree energ DENC = -2926.99076651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63027158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176562
eigenvalues EBANDS = -735.48160016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.25236612 eV
energy without entropy = -94.26413175 energy(sigma->0) = -94.25628800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4553078E+01 (-0.4541850E+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 = 1134.85314535
-Hartree energ DENC = -2926.99076651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63027158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159773
eigenvalues EBANDS = -740.03451026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80544412 eV
energy without entropy = -98.81704185 energy(sigma->0) = -98.80931003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9857384E-01 (-0.9852114E-01)
number of electron 50.0000041 magnetization
augmentation part 2.6601017 magnetization
Broyden mixing:
rms(total) = 0.21901E+01 rms(broyden)= 0.21892E+01
rms(prec ) = 0.26932E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -2926.99076651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63027158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159740
eigenvalues EBANDS = -740.13308376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90401795 eV
energy without entropy = -98.91561535 energy(sigma->0) = -98.90788375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8355657E+01 (-0.2860959E+01)
number of electron 50.0000038 magnetization
augmentation part 2.1146264 magnetization
Broyden mixing:
rms(total) = 0.11217E+01 rms(broyden)= 0.11214E+01
rms(prec ) = 0.12635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3025.71958884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13000662
PAW double counting = 3067.62045361 -3005.95637807
entropy T*S EENTRO = 0.01658552
eigenvalues EBANDS = -638.12773633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54836094 eV
energy without entropy = -90.56494647 energy(sigma->0) = -90.55388945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8906432E+00 (-0.1810018E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0276432 magnetization
Broyden mixing:
rms(total) = 0.46926E+00 rms(broyden)= 0.46919E+00
rms(prec ) = 0.57878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.1340 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3051.99489165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23651019
PAW double counting = 4626.80554042 -4565.25541131
entropy T*S EENTRO = 0.01412535
eigenvalues EBANDS = -612.95188728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65771772 eV
energy without entropy = -89.67184307 energy(sigma->0) = -89.66242617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3947994E+00 (-0.6336602E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0481255 magnetization
Broyden mixing:
rms(total) = 0.15411E+00 rms(broyden)= 0.15410E+00
rms(prec ) = 0.21846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.1431 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3066.90301716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46888693
PAW double counting = 5325.20959815 -5263.65550590
entropy T*S EENTRO = 0.01210243
eigenvalues EBANDS = -598.88327927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26291829 eV
energy without entropy = -89.27502071 energy(sigma->0) = -89.26695243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8235303E-01 (-0.1231756E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0531643 magnetization
Broyden mixing:
rms(total) = 0.44872E-01 rms(broyden)= 0.44849E-01
rms(prec ) = 0.94012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.3689 1.1729 1.1729 1.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3081.75141623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38252249
PAW double counting = 5573.73276552 -5512.22172890
entropy T*S EENTRO = 0.01219210
eigenvalues EBANDS = -584.82319679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18056525 eV
energy without entropy = -89.19275735 energy(sigma->0) = -89.18462929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1223030E-01 (-0.5380111E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0405313 magnetization
Broyden mixing:
rms(total) = 0.35296E-01 rms(broyden)= 0.35281E-01
rms(prec ) = 0.62652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
2.3219 2.3219 0.9090 1.1370 1.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3090.95423630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77365751
PAW double counting = 5631.36045097 -5569.87046186
entropy T*S EENTRO = 0.01262689
eigenvalues EBANDS = -575.97866872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16833496 eV
energy without entropy = -89.18096185 energy(sigma->0) = -89.17254392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1525098E-02 (-0.1292526E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0468548 magnetization
Broyden mixing:
rms(total) = 0.12340E-01 rms(broyden)= 0.12332E-01
rms(prec ) = 0.34160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.6972 2.2802 0.9797 1.0516 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3092.47234828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70642257
PAW double counting = 5565.24433859 -5503.71184952
entropy T*S EENTRO = 0.01254129
eigenvalues EBANDS = -574.43726124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16986005 eV
energy without entropy = -89.18240134 energy(sigma->0) = -89.17404048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1622162E-02 (-0.3441805E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0473589 magnetization
Broyden mixing:
rms(total) = 0.12940E-01 rms(broyden)= 0.12938E-01
rms(prec ) = 0.25138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
2.7478 2.7478 0.9313 1.2826 1.2826 1.1245 1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3095.14910008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78784338
PAW double counting = 5569.79338203 -5508.25527711
entropy T*S EENTRO = 0.01259891
eigenvalues EBANDS = -571.84922590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17148222 eV
energy without entropy = -89.18408113 energy(sigma->0) = -89.17568185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6062766E-02 (-0.3628018E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0451485 magnetization
Broyden mixing:
rms(total) = 0.79214E-02 rms(broyden)= 0.79169E-02
rms(prec ) = 0.13735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
3.8342 2.3411 2.3411 0.9264 1.1206 1.1206 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3097.08199410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80635948
PAW double counting = 5564.90877935 -5503.36608053
entropy T*S EENTRO = 0.01276131
eigenvalues EBANDS = -569.94566703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17754498 eV
energy without entropy = -89.19030629 energy(sigma->0) = -89.18179875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2444213E-02 (-0.8753715E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0446651 magnetization
Broyden mixing:
rms(total) = 0.59948E-02 rms(broyden)= 0.59940E-02
rms(prec ) = 0.95302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
4.7301 2.4967 2.4152 1.2052 1.2052 0.9053 1.0446 1.0559 1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.07559304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83542685
PAW double counting = 5571.87410113 -5510.33135012
entropy T*S EENTRO = 0.01273515
eigenvalues EBANDS = -568.98360572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17998920 eV
energy without entropy = -89.19272435 energy(sigma->0) = -89.18423425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3056431E-02 (-0.1251770E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0450068 magnetization
Broyden mixing:
rms(total) = 0.39947E-02 rms(broyden)= 0.39909E-02
rms(prec ) = 0.59760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
5.5164 2.6474 2.1614 1.4706 1.0487 1.0487 1.1480 1.1480 0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.30108004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82790242
PAW double counting = 5566.58994906 -5505.04784591
entropy T*S EENTRO = 0.01268692
eigenvalues EBANDS = -568.75295462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18304563 eV
energy without entropy = -89.19573255 energy(sigma->0) = -89.18727460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9945888E-03 (-0.1519243E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0454067 magnetization
Broyden mixing:
rms(total) = 0.26285E-02 rms(broyden)= 0.26281E-02
rms(prec ) = 0.40180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8976
6.1218 2.8160 2.4266 1.9748 0.9252 1.0775 1.0775 1.1515 1.1515 1.0758
1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.21060052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81791093
PAW double counting = 5565.49647728 -5503.95321519
entropy T*S EENTRO = 0.01270190
eigenvalues EBANDS = -568.83561115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18404022 eV
energy without entropy = -89.19674211 energy(sigma->0) = -89.18827418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1232929E-02 (-0.2558491E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0456207 magnetization
Broyden mixing:
rms(total) = 0.11996E-02 rms(broyden)= 0.11974E-02
rms(prec ) = 0.18808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
6.5733 3.1687 2.2889 2.2889 1.4883 1.0451 1.0451 1.1197 1.1197 0.9923
0.9923 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.25586804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81544373
PAW double counting = 5567.82971712 -5506.28672013
entropy T*S EENTRO = 0.01271972
eigenvalues EBANDS = -568.78886210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18527315 eV
energy without entropy = -89.19799287 energy(sigma->0) = -89.18951305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.3777884E-03 (-0.3358962E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0454726 magnetization
Broyden mixing:
rms(total) = 0.82877E-03 rms(broyden)= 0.82857E-03
rms(prec ) = 0.12041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9666
7.1811 3.6286 2.6025 2.1801 1.0696 1.0696 1.4269 1.1218 1.1218 1.1413
1.1413 0.9187 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.24342246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81484764
PAW double counting = 5568.53524125 -5506.99275943
entropy T*S EENTRO = 0.01271713
eigenvalues EBANDS = -568.80057161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18565093 eV
energy without entropy = -89.19836806 energy(sigma->0) = -89.18988998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1749293E-03 (-0.2334074E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0453808 magnetization
Broyden mixing:
rms(total) = 0.36688E-03 rms(broyden)= 0.36634E-03
rms(prec ) = 0.55062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9815
7.2227 3.8972 2.5540 2.0523 1.8261 1.8261 1.0629 1.0629 1.1387 1.1387
0.9340 0.9340 1.0457 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.25301390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81530812
PAW double counting = 5568.90923390 -5507.36676052
entropy T*S EENTRO = 0.01270985
eigenvalues EBANDS = -568.79159986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18582586 eV
energy without entropy = -89.19853571 energy(sigma->0) = -89.19006248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9589191E-04 (-0.1308551E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0454268 magnetization
Broyden mixing:
rms(total) = 0.48067E-03 rms(broyden)= 0.48050E-03
rms(prec ) = 0.62474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
7.6167 4.5867 2.7124 2.5243 2.0436 1.5130 1.0634 1.0634 1.0813 1.0813
1.0698 1.0698 0.8980 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.23446949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81461583
PAW double counting = 5568.31570083 -5506.77305197
entropy T*S EENTRO = 0.01270450
eigenvalues EBANDS = -568.80971800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18592176 eV
energy without entropy = -89.19862625 energy(sigma->0) = -89.19015659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2258544E-04 (-0.3479586E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0454002 magnetization
Broyden mixing:
rms(total) = 0.34414E-03 rms(broyden)= 0.34412E-03
rms(prec ) = 0.44209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.6930 4.7005 2.8264 2.5277 1.9356 1.4899 1.1528 1.1528 1.0703 1.0703
1.1306 1.1306 0.9101 0.9101 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.23613039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81481407
PAW double counting = 5568.43619786 -5506.89361712
entropy T*S EENTRO = 0.01270751
eigenvalues EBANDS = -568.80821283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18594434 eV
energy without entropy = -89.19865185 energy(sigma->0) = -89.19018018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5844988E-05 (-0.3811261E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0454002 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.85314535
-Hartree energ DENC = -3098.24035001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81498263
PAW double counting = 5568.51632147 -5506.97383379
entropy T*S EENTRO = 0.01271172
eigenvalues EBANDS = -568.80407874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18595019 eV
energy without entropy = -89.19866190 energy(sigma->0) = -89.19018742
--------------------------------------------------------------------------------------------------------
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 -79.5160 2 -78.9810 3 -80.1035 4 -80.9877 5 -93.2396
6 -92.7917 7 -93.7059 8 -92.7347 9 -39.8498 10 -39.7517
11 -39.3296 12 -39.3412 13 -40.2218 14 -40.2056 15 -38.7629
16 -38.9165 17 -39.1783 18 -44.4694
E-fermi : -5.0825 XC(G=0): -2.5871 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4055 2.00000
2 -24.2661 2.00000
3 -23.5886 2.00000
4 -22.8549 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.651 -16.724 -0.046 -0.022 0.015 0.058 0.028 -0.019
-16.724 20.519 0.059 0.028 -0.019 -0.074 -0.036 0.024
-0.046 0.059 -10.225 0.015 -0.043 12.626 -0.020 0.057
-0.022 0.028 0.015 -10.216 0.060 -0.020 12.614 -0.080
0.015 -0.019 -0.043 0.060 -10.301 0.057 -0.080 12.728
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0.028 -0.036 -0.020 12.614 -0.080 0.027 -15.493 0.107
-0.019 0.024 0.057 -0.080 12.728 -0.077 0.107 -15.647
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.161 0.078 -0.053 0.066 0.032 -0.021
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0.161 0.151 2.282 -0.032 0.080 0.294 -0.022 0.059
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-0.053 -0.049 0.080 -0.114 2.441 0.059 -0.081 0.399
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-0.021 -0.009 0.059 -0.081 0.399 0.017 -0.022 0.073
------------------------ 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 27.62986 1357.67346 -250.45233 -92.95874 -128.31529 -689.05130
Hartree 786.05277 1722.98082 589.19928 -53.23101 -79.84687 -477.35679
E(xc) -204.37227 -203.33529 -204.64467 -0.02074 -0.24420 -0.66038
Local -1400.05034 -3622.79614 -934.77558 140.64560 202.07792 1149.50746
n-local 13.39489 15.52557 15.39673 -2.74408 0.52067 2.45930
augment 8.08440 5.76824 8.24055 0.77776 0.23684 0.38546
Kinetic 760.14231 711.88973 768.16022 8.41234 5.58978 13.17133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5853190 -4.7605663 -1.3427461 0.8811292 0.0188584 -1.5449203
in kB -2.5399621 -7.6272714 -2.1513174 1.4117253 0.0302145 -2.4752362
external PRESSURE = -4.1061836 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
-----------------------------------------------------------------------------------------------
-.548E+02 0.199E+03 0.689E+02 0.610E+02 -.218E+03 -.780E+02 -.626E+01 0.188E+02 0.907E+01 0.152E-03 -.137E-02 -.673E-03
-.986E+02 -.371E+02 0.131E+03 0.935E+02 0.397E+02 -.139E+03 0.496E+01 -.274E+01 0.841E+01 -.496E-03 0.747E-03 -.107E-02
0.627E+02 0.710E+02 -.190E+03 -.553E+02 -.792E+02 0.207E+03 -.745E+01 0.819E+01 -.171E+02 0.211E-04 -.334E-03 0.450E-03
0.976E+02 -.105E+03 0.181E+02 -.877E+02 0.865E+02 -.332E+02 -.990E+01 0.191E+02 0.149E+02 -.131E-03 -.357E-04 -.675E-03
0.117E+03 0.147E+03 -.138E+02 -.119E+03 -.150E+03 0.123E+02 0.205E+01 0.242E+01 0.144E+01 0.382E-03 -.198E-03 -.396E-03
-.173E+03 0.634E+02 0.462E+02 0.176E+03 -.637E+02 -.466E+02 -.372E+01 0.423E+00 0.387E+00 -.579E-03 0.313E-03 -.369E-03
0.102E+03 -.772E+02 -.145E+03 -.104E+03 0.786E+02 0.148E+03 0.210E+01 -.144E+01 -.272E+01 -.320E-04 0.155E-03 -.594E-04
-.508E+02 -.146E+03 0.643E+02 0.593E+02 0.154E+03 -.682E+02 -.804E+01 -.750E+01 0.389E+01 0.975E-04 -.634E-03 -.297E-03
0.110E+02 0.420E+02 -.274E+02 -.111E+02 -.446E+02 0.293E+02 0.104E+00 0.264E+01 -.182E+01 -.573E-05 -.139E-03 0.823E-05
0.460E+02 0.158E+02 0.274E+02 -.486E+02 -.157E+02 -.294E+02 0.250E+01 -.148E+00 0.197E+01 -.973E-04 -.331E-04 -.116E-03
-.314E+02 0.207E+02 0.416E+02 0.326E+02 -.218E+02 -.443E+02 -.125E+01 0.114E+01 0.270E+01 0.803E-04 -.112E-03 -.171E-03
-.466E+02 0.756E+01 -.277E+02 0.487E+02 -.750E+01 0.300E+02 -.206E+01 0.771E-01 -.233E+01 0.144E-03 -.316E-04 0.634E-04
0.522E+02 -.129E+02 -.132E+02 -.555E+02 0.134E+02 0.133E+02 0.319E+01 -.552E+00 0.196E+00 -.148E-03 0.211E-04 0.198E-04
-.101E+02 -.237E+02 -.488E+02 0.116E+02 0.250E+02 0.514E+02 -.158E+01 -.132E+01 -.254E+01 0.526E-04 0.956E-04 0.145E-03
0.988E+01 -.442E+02 0.157E+02 -.110E+02 0.461E+02 -.159E+02 0.109E+01 -.213E+01 0.168E+00 0.407E-06 0.114E-03 -.486E-04
-.123E+02 -.227E+02 0.464E+02 0.131E+02 0.233E+02 -.496E+02 -.556E+00 -.543E+00 0.299E+01 0.698E-04 0.193E-04 -.825E-04
-.386E+02 -.296E+02 -.215E+02 0.407E+02 0.306E+02 0.235E+02 -.203E+01 -.100E+01 -.207E+01 0.247E-04 0.663E-04 -.420E-04
0.426E+02 -.960E+02 0.951E+01 -.446E+02 0.103E+03 -.106E+02 0.187E+01 -.713E+01 0.126E+01 0.266E-05 -.402E-04 -.142E-04
-----------------------------------------------------------------------------------------------
0.249E+02 -.283E+02 -.188E+02 -.782E-13 0.995E-13 -.622E-13 -.250E+02 0.283E+02 0.188E+02 -.462E-03 -.140E-02 -.333E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71127 2.26112 4.90189 -0.071230 0.014111 -0.025914
5.31764 4.82212 4.19985 -0.100827 -0.139521 0.142473
3.26190 3.56708 6.73842 -0.053622 0.072335 0.013451
3.39661 5.95175 5.43161 0.017794 0.374251 -0.279926
3.31814 2.23274 5.75116 0.051255 0.080707 -0.080851
5.90783 3.32654 4.46800 -0.130662 0.183138 -0.085491
2.87526 5.14310 6.81292 -0.100323 -0.108968 0.248863
5.01391 6.49247 4.27938 0.504135 -0.034645 -0.001407
3.26711 1.01369 6.59881 0.045586 0.054750 0.039960
2.14944 2.30491 4.83916 -0.068032 -0.037253 -0.087039
6.49524 2.79180 3.21293 0.026002 -0.003114 -0.020941
6.89775 3.30334 5.58426 0.040092 0.136989 -0.020000
1.41698 5.39566 6.74744 -0.152920 -0.100711 0.278387
3.58002 5.74714 7.96760 -0.083983 -0.033722 0.125814
4.05773 7.75139 4.34935 -0.057737 -0.264895 -0.023460
5.29726 6.74903 2.84778 0.252912 0.059944 -0.281873
6.00397 6.96824 5.29006 0.075728 0.005144 -0.079815
3.13281 6.90307 5.28996 -0.194168 -0.258539 0.137768
-----------------------------------------------------------------------------------
total drift: -0.022981 -0.007669 -0.006413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1859501858 eV
energy without entropy= -89.1986619022 energy(sigma->0) = -89.19018742
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.233 2.970 0.004 4.207
3 1.236 2.973 0.005 4.214
4 1.249 2.960 0.009 4.217
5 0.674 0.957 0.303 1.934
6 0.669 0.952 0.308 1.928
7 0.679 0.962 0.294 1.935
8 0.660 0.900 0.226 1.787
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.141 0.006 0.000 0.147
--------------------------------------------------
tot 9.15 15.65 1.16 25.96
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.966
User time (sec): 158.134
System time (sec): 0.832
Elapsed time (sec): 159.144
Maximum memory used (kb): 893136.
Average memory used (kb): N/A
Minor page faults: 166972
Major page faults: 0
Voluntary context switches: 3134