./iterations/neb0_image08_iter140_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 03:00:53
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 0.224 0.492- 5 1.64 6 1.65
2 0.577 0.460 0.406- 6 1.64 8 1.65
3 0.322 0.349 0.680- 7 1.64 5 1.65
4 0.376 0.577 0.543- 8 1.63 7 1.64
5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.304 0.447- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.302 0.512 0.674- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.510 0.603 0.453- 16 1.48 17 1.49 4 1.63 2 1.65
9 0.328 0.096 0.658- 5 1.48
10 0.217 0.225 0.481- 5 1.49
11 0.662 0.233 0.329- 6 1.48
12 0.704 0.304 0.561- 6 1.49
13 0.157 0.545 0.661- 7 1.49
14 0.361 0.568 0.799- 7 1.49
15 0.328 0.875 0.442- 18 0.75
16 0.467 0.675 0.331- 8 1.48
17 0.608 0.680 0.534- 8 1.49
18 0.282 0.820 0.463- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470851050 0.223791290 0.491915970
0.576853470 0.459895130 0.405734050
0.322338050 0.349417350 0.679677310
0.376065160 0.577263540 0.543262730
0.330677730 0.220594430 0.576956210
0.607633920 0.304082630 0.447171830
0.301547550 0.512334960 0.674405210
0.509783510 0.602570160 0.453030430
0.327876230 0.096182800 0.657530760
0.216587960 0.225263830 0.481170500
0.662208590 0.233221900 0.328990020
0.703521250 0.304494110 0.560801960
0.157049970 0.544797130 0.661244200
0.360908310 0.568293540 0.798568600
0.328334390 0.874897500 0.441773960
0.467330910 0.675414310 0.331482090
0.608092730 0.680318990 0.533845740
0.282425410 0.819684330 0.463496300
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)
0.47085105 0.22379129 0.49191597
0.57685347 0.45989513 0.40573405
0.32233805 0.34941735 0.67967731
0.37606516 0.57726354 0.54326273
0.33067773 0.22059443 0.57695621
0.60763392 0.30408263 0.44717183
0.30154755 0.51233496 0.67440521
0.50978351 0.60257016 0.45303043
0.32787623 0.09618280 0.65753076
0.21658796 0.22526383 0.48117050
0.66220859 0.23322190 0.32899002
0.70352125 0.30449411 0.56080196
0.15704997 0.54479713 0.66124420
0.36090831 0.56829354 0.79856860
0.32833439 0.87489750 0.44177396
0.46733091 0.67541431 0.33148209
0.60809273 0.68031899 0.53384574
0.28242541 0.81968433 0.46349630
position of ions in cartesian coordinates (Angst):
4.70851050 2.23791290 4.91915970
5.76853470 4.59895130 4.05734050
3.22338050 3.49417350 6.79677310
3.76065160 5.77263540 5.43262730
3.30677730 2.20594430 5.76956210
6.07633920 3.04082630 4.47171830
3.01547550 5.12334960 6.74405210
5.09783510 6.02570160 4.53030430
3.27876230 0.96182800 6.57530760
2.16587960 2.25263830 4.81170500
6.62208590 2.33221900 3.28990020
7.03521250 3.04494110 5.60801960
1.57049970 5.44797130 6.61244200
3.60908310 5.68293540 7.98568600
3.28334390 8.74897500 4.41773960
4.67330910 6.75414310 3.31482090
6.08092730 6.80318990 5.33845740
2.82425410 8.19684330 4.63496300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (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) : 0.3750850E+03 (-0.1428352E+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 = 1080.71299301
-Hartree energ DENC = -2871.37687377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13569206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00629998
eigenvalues EBANDS = -267.11797362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.08495564 eV
energy without entropy = 375.07865566 energy(sigma->0) = 375.08285565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716125E+03 (-0.3592663E+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 = 1080.71299301
-Hartree energ DENC = -2871.37687377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13569206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00154122
eigenvalues EBANDS = -638.72569106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47247944 eV
energy without entropy = 3.47093822 energy(sigma->0) = 3.47196570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002030E+03 (-0.9988068E+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 = 1080.71299301
-Hartree energ DENC = -2871.37687377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13569206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458999
eigenvalues EBANDS = -738.94170272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73048345 eV
energy without entropy = -96.74507344 energy(sigma->0) = -96.73534678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4495879E+01 (-0.4484795E+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 = 1080.71299301
-Hartree energ DENC = -2871.37687377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13569206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01878222
eigenvalues EBANDS = -743.44177444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22636293 eV
energy without entropy = -101.24514515 energy(sigma->0) = -101.23262367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8822537E-01 (-0.8819333E-01)
number of electron 50.0000014 magnetization
augmentation part 2.7003022 magnetization
Broyden mixing:
rms(total) = 0.22744E+01 rms(broyden)= 0.22735E+01
rms(prec ) = 0.27769E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -2871.37687377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13569206
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01838702
eigenvalues EBANDS = -743.52960462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31458831 eV
energy without entropy = -101.33297533 energy(sigma->0) = -101.32071731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8668156E+01 (-0.3082446E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1322494 magnetization
Broyden mixing:
rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -2973.26842427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96987199
PAW double counting = 3163.37984891 -3101.77418196
entropy T*S EENTRO = 0.01916129
eigenvalues EBANDS = -638.32085238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64643222 eV
energy without entropy = -92.66559351 energy(sigma->0) = -92.65281932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8732137E+00 (-0.1719499E+00)
number of electron 50.0000012 magnetization
augmentation part 2.0459697 magnetization
Broyden mixing:
rms(total) = 0.48024E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.1155 1.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -2999.88977164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16331558
PAW double counting = 4890.68404937 -4829.20765065
entropy T*S EENTRO = 0.01641025
eigenvalues EBANDS = -612.88771567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77321855 eV
energy without entropy = -91.78962881 energy(sigma->0) = -91.77868864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3784308E+00 (-0.5543007E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0651333 magnetization
Broyden mixing:
rms(total) = 0.16120E+00 rms(broyden)= 0.16119E+00
rms(prec ) = 0.21995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1926 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3015.53140921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47081080
PAW double counting = 5669.43280577 -5607.96889711
entropy T*S EENTRO = 0.01455091
eigenvalues EBANDS = -598.16079311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39478775 eV
energy without entropy = -91.40933866 energy(sigma->0) = -91.39963805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8001899E-01 (-0.1318988E-01)
number of electron 50.0000012 magnetization
augmentation part 2.0675818 magnetization
Broyden mixing:
rms(total) = 0.42252E-01 rms(broyden)= 0.42231E-01
rms(prec ) = 0.85063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5881
2.4461 1.1002 1.1002 1.7062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3031.14760291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46524994
PAW double counting = 5971.32428360 -5909.91338625
entropy T*S EENTRO = 0.01438206
eigenvalues EBANDS = -583.40583939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31476875 eV
energy without entropy = -91.32915081 energy(sigma->0) = -91.31956277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8148911E-02 (-0.4608646E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0567092 magnetization
Broyden mixing:
rms(total) = 0.30481E-01 rms(broyden)= 0.30469E-01
rms(prec ) = 0.52952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.4798 2.4798 0.9493 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3041.17202803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86149438
PAW double counting = 5986.72553463 -5925.33093449
entropy T*S EENTRO = 0.01476498
eigenvalues EBANDS = -573.75359552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30661984 eV
energy without entropy = -91.32138482 energy(sigma->0) = -91.31154150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4458921E-02 (-0.1254942E-02)
number of electron 50.0000012 magnetization
augmentation part 2.0636820 magnetization
Broyden mixing:
rms(total) = 0.13495E-01 rms(broyden)= 0.13488E-01
rms(prec ) = 0.29205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
2.8107 1.9299 1.9299 0.9537 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3042.26673686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76623925
PAW double counting = 5906.20794166 -5844.76676275
entropy T*S EENTRO = 0.01469816
eigenvalues EBANDS = -572.61460242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31107876 eV
energy without entropy = -91.32577692 energy(sigma->0) = -91.31597815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3109364E-02 (-0.3020301E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0644925 magnetization
Broyden mixing:
rms(total) = 0.11315E-01 rms(broyden)= 0.11314E-01
rms(prec ) = 0.19467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
3.4916 2.5616 1.9599 0.9978 0.9978 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3045.23287267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86421447
PAW double counting = 5923.14691859 -5861.70225914
entropy T*S EENTRO = 0.01462419
eigenvalues EBANDS = -569.75295778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31418813 eV
energy without entropy = -91.32881231 energy(sigma->0) = -91.31906286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.3450804E-02 (-0.1186271E-03)
number of electron 50.0000012 magnetization
augmentation part 2.0625198 magnetization
Broyden mixing:
rms(total) = 0.46435E-02 rms(broyden)= 0.46415E-02
rms(prec ) = 0.92079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
4.2855 2.5454 2.1409 0.9412 1.3039 1.0929 1.1826 1.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3046.72249824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87362174
PAW double counting = 5921.20511287 -5859.76069154
entropy T*S EENTRO = 0.01468827
eigenvalues EBANDS = -568.27601623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31763893 eV
energy without entropy = -91.33232720 energy(sigma->0) = -91.32253502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3143071E-02 (-0.7453905E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0613802 magnetization
Broyden mixing:
rms(total) = 0.39979E-02 rms(broyden)= 0.39952E-02
rms(prec ) = 0.62235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.3423 2.6395 2.3682 1.4573 0.9113 1.1078 1.1078 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.48451636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88784946
PAW double counting = 5929.82977793 -5868.38764853
entropy T*S EENTRO = 0.01475559
eigenvalues EBANDS = -567.52914430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32078200 eV
energy without entropy = -91.33553760 energy(sigma->0) = -91.32570053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1659495E-02 (-0.1960862E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0608314 magnetization
Broyden mixing:
rms(total) = 0.41371E-02 rms(broyden)= 0.41366E-02
rms(prec ) = 0.55677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
6.1738 2.8301 2.3432 1.9289 1.1806 1.1806 0.9370 0.9370 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.72584143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89393053
PAW double counting = 5932.20985543 -5870.76944421
entropy T*S EENTRO = 0.01472300
eigenvalues EBANDS = -567.29380903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32244150 eV
energy without entropy = -91.33716450 energy(sigma->0) = -91.32734917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1220566E-02 (-0.3925230E-04)
number of electron 50.0000012 magnetization
augmentation part 2.0623869 magnetization
Broyden mixing:
rms(total) = 0.18405E-02 rms(broyden)= 0.18375E-02
rms(prec ) = 0.26538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
6.8252 3.1682 2.5415 1.9828 1.1568 1.1568 1.2196 0.9518 0.9518 1.0082
1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.51580178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87603440
PAW double counting = 5923.79025375 -5862.34622400
entropy T*S EENTRO = 0.01469211
eigenvalues EBANDS = -567.49076075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32366206 eV
energy without entropy = -91.33835418 energy(sigma->0) = -91.32855943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4197562E-03 (-0.6207607E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0624210 magnetization
Broyden mixing:
rms(total) = 0.13884E-02 rms(broyden)= 0.13880E-02
rms(prec ) = 0.17773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
6.9592 3.4137 2.6330 2.2505 1.7106 1.0662 1.0662 1.1109 1.1109 0.9007
0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.53934245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87688063
PAW double counting = 5924.53635362 -5863.09294575
entropy T*S EENTRO = 0.01471732
eigenvalues EBANDS = -567.46788939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32408182 eV
energy without entropy = -91.33879914 energy(sigma->0) = -91.32898759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2664101E-03 (-0.4553417E-05)
number of electron 50.0000012 magnetization
augmentation part 2.0622373 magnetization
Broyden mixing:
rms(total) = 0.97698E-03 rms(broyden)= 0.97657E-03
rms(prec ) = 0.11850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0376
7.3605 4.1498 2.6647 2.3780 1.8215 1.1530 1.1530 1.0601 1.0601 0.9063
0.9063 0.9379 0.9379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.51450914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87578611
PAW double counting = 5924.51613820 -5863.07290526
entropy T*S EENTRO = 0.01472348
eigenvalues EBANDS = -567.49172583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32434823 eV
energy without entropy = -91.33907171 energy(sigma->0) = -91.32925606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5626873E-04 (-0.5911526E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0620971 magnetization
Broyden mixing:
rms(total) = 0.50595E-03 rms(broyden)= 0.50586E-03
rms(prec ) = 0.64656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0366
7.6103 4.3133 2.7055 2.4122 1.8024 1.0555 1.0555 1.2107 1.2107 1.1552
1.1552 0.9378 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.52195628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87652114
PAW double counting = 5925.42732148 -5863.98447771
entropy T*S EENTRO = 0.01471927
eigenvalues EBANDS = -567.48467661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32440450 eV
energy without entropy = -91.33912377 energy(sigma->0) = -91.32931092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4040222E-04 (-0.8968936E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0620529 magnetization
Broyden mixing:
rms(total) = 0.18984E-03 rms(broyden)= 0.18923E-03
rms(prec ) = 0.26140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0732
7.8365 4.6886 2.6904 2.6904 1.9255 1.9255 1.0346 1.0346 1.1701 1.1701
1.0910 1.0910 0.9379 0.9379 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.52152144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87664207
PAW double counting = 5925.64991204 -5864.20714682
entropy T*S EENTRO = 0.01471161
eigenvalues EBANDS = -567.48518656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32444490 eV
energy without entropy = -91.33915651 energy(sigma->0) = -91.32934877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1653040E-04 (-0.3238127E-06)
number of electron 50.0000012 magnetization
augmentation part 2.0620649 magnetization
Broyden mixing:
rms(total) = 0.24566E-03 rms(broyden)= 0.24562E-03
rms(prec ) = 0.30569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0203
7.9147 4.7678 2.7008 2.7008 2.0089 2.0089 1.0534 1.0534 1.1754 1.1754
1.0457 1.0457 0.9308 0.9308 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.51685631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87641561
PAW double counting = 5925.83359083 -5864.39083097
entropy T*S EENTRO = 0.01471260
eigenvalues EBANDS = -567.48963739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32446143 eV
energy without entropy = -91.33917403 energy(sigma->0) = -91.32936563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1936953E-05 (-0.3960045E-07)
number of electron 50.0000012 magnetization
augmentation part 2.0620649 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.71299301
-Hartree energ DENC = -3047.51983528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87660187
PAW double counting = 5925.95170263 -5864.50898491
entropy T*S EENTRO = 0.01471392
eigenvalues EBANDS = -567.48680580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32446337 eV
energy without entropy = -91.33917729 energy(sigma->0) = -91.32936801
--------------------------------------------------------------------------------------------------------
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 -79.6970 2 -79.7243 3 -79.7461 4 -79.7841 5 -93.1469
6 -93.1414 7 -93.1700 8 -93.1317 9 -39.7034 10 -39.6598
11 -39.6943 12 -39.6415 13 -39.7003 14 -39.7152 15 -40.4032
16 -39.6633 17 -39.6635 18 -40.4198
E-fermi : -5.7236 XC(G=0): -2.5937 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3528 2.00000
2 -23.8307 2.00000
3 -23.8102 2.00000
4 -23.2713 2.00000
5 -14.3069 2.00000
6 -13.1537 2.00000
7 -12.9968 2.00000
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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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-16.765 20.572 0.047 0.026 -0.004 -0.059 -0.032 0.005
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-0.020 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.082
0.003 -0.004 -0.038 0.062 -10.352 0.051 -0.082 12.798
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.052 -0.084 0.420 0.015 -0.024 0.079
------------------------ 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 157.37162 1203.82617 -280.48687 -30.55841 -48.16762 -731.15478
Hartree 846.74913 1659.55606 541.21524 -33.15430 -32.90819 -473.50046
E(xc) -204.58419 -204.07422 -204.92136 0.08115 -0.07527 -0.65734
Local -1581.20301 -3422.13158 -850.86885 67.61698 78.25528 1179.43394
n-local 14.71222 14.70785 15.25834 -0.51386 0.31331 1.06880
augment 7.60773 6.93999 7.95124 -0.05048 0.05137 0.76878
Kinetic 749.21920 731.03989 761.80959 -3.75836 2.33731 23.62094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5942508 -2.6027964 -2.5096206 -0.3372731 -0.1938086 -0.4201204
in kB -4.1564499 -4.1701414 -4.0208572 -0.5403714 -0.3105158 -0.6731074
external PRESSURE = -4.1158162 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
-----------------------------------------------------------------------------------------------
-.330E+02 0.182E+03 0.641E+02 0.343E+02 -.197E+03 -.723E+02 -.113E+01 0.151E+02 0.814E+01 0.296E-04 0.142E-03 0.239E-03
-.140E+03 -.480E+02 0.157E+03 0.147E+03 0.508E+02 -.175E+03 -.691E+01 -.276E+01 0.176E+02 0.207E-03 0.212E-03 -.503E-03
0.812E+02 0.653E+02 -.196E+03 -.786E+02 -.724E+02 0.217E+03 -.268E+01 0.696E+01 -.209E+02 -.510E-04 -.456E-04 0.612E-03
0.895E+02 -.149E+03 0.136E+02 -.102E+03 0.157E+03 -.214E+02 0.122E+02 -.804E+01 0.797E+01 0.106E-03 0.132E-03 0.175E-03
0.117E+03 0.140E+03 -.908E+01 -.120E+03 -.142E+03 0.864E+01 0.250E+01 0.234E+01 0.426E+00 -.664E-03 0.295E-03 0.790E-03
-.164E+03 0.833E+02 0.376E+02 0.167E+03 -.846E+02 -.374E+02 -.368E+01 0.118E+01 -.164E+00 0.510E-03 0.930E-03 -.366E-03
0.105E+03 -.917E+02 -.133E+03 -.106E+03 0.934E+02 0.136E+03 0.163E+01 -.160E+01 -.226E+01 0.144E-04 -.486E-03 0.310E-03
-.738E+02 -.156E+03 0.612E+02 0.746E+02 0.159E+03 -.619E+02 -.640E+00 -.327E+01 0.557E+00 0.375E-03 -.409E-03 -.291E-03
0.108E+02 0.423E+02 -.273E+02 -.109E+02 -.450E+02 0.291E+02 0.612E-01 0.272E+01 -.174E+01 -.505E-04 -.404E-04 0.693E-04
0.451E+02 0.142E+02 0.281E+02 -.475E+02 -.141E+02 -.302E+02 0.241E+01 -.800E-01 0.203E+01 -.622E-04 0.413E-05 0.329E-04
-.295E+02 0.266E+02 0.389E+02 0.307E+02 -.281E+02 -.416E+02 -.118E+01 0.156E+01 0.257E+01 0.502E-04 0.144E-04 -.741E-04
-.448E+02 0.950E+01 -.295E+02 0.469E+02 -.952E+01 0.319E+02 -.205E+01 -.108E-01 -.241E+01 0.507E-04 0.497E-04 0.283E-04
0.507E+02 -.172E+02 -.935E+01 -.538E+02 0.179E+02 0.908E+01 0.310E+01 -.701E+00 0.288E+00 -.185E-04 -.219E-04 0.622E-04
-.700E+01 -.239E+02 -.488E+02 0.828E+01 0.251E+02 0.515E+02 -.128E+01 -.120E+01 -.268E+01 0.929E-05 -.680E-06 0.524E-04
-.282E+01 -.212E+02 0.142E+02 0.588E+01 0.250E+02 -.157E+02 -.309E+01 -.372E+01 0.148E+01 0.783E-05 -.223E-04 0.324E-04
0.460E+01 -.313E+02 0.439E+02 -.550E+01 0.329E+02 -.466E+02 0.956E+00 -.161E+01 0.267E+01 0.385E-04 0.165E-04 -.470E-04
-.374E+02 -.348E+02 -.181E+02 0.395E+02 0.364E+02 0.198E+02 -.206E+01 -.165E+01 -.171E+01 -.958E-05 0.138E-05 -.653E-05
0.270E+02 0.368E-01 0.189E+01 -.301E+02 -.375E+01 -.416E+00 0.311E+01 0.374E+01 -.146E+01 0.527E-04 0.437E-04 0.193E-04
-----------------------------------------------------------------------------------------------
-.124E+01 -.897E+01 -.104E+02 -.249E-13 0.298E-13 0.121E-13 0.123E+01 0.897E+01 0.104E+02 0.596E-03 0.815E-03 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70851 2.23791 4.91916 0.139119 0.096181 -0.083430
5.76853 4.59895 4.05734 -0.064082 0.063544 0.000955
3.22338 3.49417 6.79677 -0.017042 -0.098129 -0.046460
3.76065 5.77264 5.43263 -0.229665 -0.134376 0.174249
3.30678 2.20594 5.76956 -0.009372 -0.014661 -0.007070
6.07634 3.04083 4.47172 -0.094344 -0.150913 0.064310
3.01548 5.12335 6.74405 -0.046392 0.129112 0.028997
5.09784 6.02570 4.53030 0.216120 0.023107 -0.135458
3.27876 0.96183 6.57531 0.009762 0.003680 0.068435
2.16588 2.25264 4.81170 0.013084 0.025432 -0.009318
6.62209 2.33222 3.28990 0.017592 0.035668 -0.051735
7.03521 3.04494 5.60802 0.032907 -0.035102 0.062534
1.57050 5.44797 6.61244 -0.012955 -0.016861 0.023423
3.60908 5.68294 7.98569 -0.000800 0.002478 0.030552
3.28334 8.74898 4.41774 -0.021489 0.077423 -0.010936
4.67331 6.75414 3.31482 0.061240 0.003648 -0.089140
6.08093 6.80319 5.33846 0.035152 -0.040046 -0.031044
2.82425 8.19684 4.63496 -0.028835 0.029816 0.011136
-----------------------------------------------------------------------------------
total drift: -0.003272 -0.004479 0.010021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3244633680 eV
energy without entropy= -91.3391772924 energy(sigma->0) = -91.32936801
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.239 2.967 0.005 4.211
4 1.235 2.983 0.005 4.222
5 0.673 0.957 0.305 1.935
6 0.671 0.956 0.306 1.933
7 0.673 0.959 0.307 1.940
8 0.673 0.960 0.310 1.944
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.023
User time (sec): 157.351
System time (sec): 0.672
Elapsed time (sec): 158.164
Maximum memory used (kb): 890356.
Average memory used (kb): N/A
Minor page faults: 154787
Major page faults: 0
Voluntary context switches: 2196