iterations/neb0_image08_iter286_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 09:51:16
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 0.474 0.213 0.494- 5 1.64 6 1.64
2 0.583 0.453 0.430- 6 1.64 8 1.64
3 0.318 0.354 0.665- 7 1.64 5 1.64
4 0.360 0.578 0.520- 7 1.64 8 1.65
5 0.334 0.215 0.579- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.611 0.293 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.517 0.658- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.505 0.597 0.443- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.104 0.678- 5 1.48
10 0.223 0.202 0.482- 5 1.48
11 0.663 0.238 0.326- 6 1.48
12 0.709 0.278 0.564- 6 1.48
13 0.151 0.548 0.659- 7 1.49
14 0.368 0.576 0.774- 7 1.49
15 0.318 0.914 0.470- 18 0.75
16 0.477 0.651 0.308- 8 1.48
17 0.592 0.689 0.522- 8 1.49
18 0.291 0.853 0.505- 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)
0.474357840 0.212685180 0.493797800
0.582618740 0.452877550 0.430279530
0.317578660 0.354038500 0.664662530
0.360142540 0.578231560 0.519634720
0.334471850 0.214541730 0.579455220
0.611314150 0.293419300 0.453368540
0.296659030 0.516835650 0.658053640
0.505283260 0.596569750 0.443333460
0.335752900 0.103907860 0.677756070
0.223001310 0.202385070 0.482399560
0.663254000 0.238406210 0.326295720
0.709142160 0.278320420 0.563634680
0.151308580 0.548191390 0.659432280
0.367688360 0.576303380 0.774288440
0.317934270 0.913627240 0.470355130
0.476835120 0.650549420 0.307968560
0.592071790 0.688618700 0.521575750
0.290671570 0.853008920 0.504766170
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)
0.47435784 0.21268518 0.49379780
0.58261874 0.45287755 0.43027953
0.31757866 0.35403850 0.66466253
0.36014254 0.57823156 0.51963472
0.33447185 0.21454173 0.57945522
0.61131415 0.29341930 0.45336854
0.29665903 0.51683565 0.65805364
0.50528326 0.59656975 0.44333346
0.33575290 0.10390786 0.67775607
0.22300131 0.20238507 0.48239956
0.66325400 0.23840621 0.32629572
0.70914216 0.27832042 0.56363468
0.15130858 0.54819139 0.65943228
0.36768836 0.57630338 0.77428844
0.31793427 0.91362724 0.47035513
0.47683512 0.65054942 0.30796856
0.59207179 0.68861870 0.52157575
0.29067157 0.85300892 0.50476617
position of ions in cartesian coordinates (Angst):
4.74357840 2.12685180 4.93797800
5.82618740 4.52877550 4.30279530
3.17578660 3.54038500 6.64662530
3.60142540 5.78231560 5.19634720
3.34471850 2.14541730 5.79455220
6.11314150 2.93419300 4.53368540
2.96659030 5.16835650 6.58053640
5.05283260 5.96569750 4.43333460
3.35752900 1.03907860 6.77756070
2.23001310 2.02385070 4.82399560
6.63254000 2.38406210 3.26295720
7.09142160 2.78320420 5.63634680
1.51308580 5.48191390 6.59432280
3.67688360 5.76303380 7.74288440
3.17934270 9.13627240 4.70355130
4.76835120 6.50549420 3.07968560
5.92071790 6.88618700 5.21575750
2.90671570 8.53008920 5.04766170
--------------------------------------------------------------------------------------------------------
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 1347
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) : 0.3752378E+03 (-0.1428978E+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 = 1088.08125332
-Hartree energ DENC = -2878.11901858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14855436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00231261
eigenvalues EBANDS = -267.60008872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.23783099 eV
energy without entropy = 375.23551838 energy(sigma->0) = 375.23706012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3716278E+03 (-0.3602385E+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 = 1088.08125332
-Hartree energ DENC = -2878.11901858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14855436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00895775
eigenvalues EBANDS = -639.23449438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.61007046 eV
energy without entropy = 3.60111271 energy(sigma->0) = 3.60708455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1000858E+03 (-0.9973447E+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 = 1088.08125332
-Hartree energ DENC = -2878.11901858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14855436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01396934
eigenvalues EBANDS = -739.32532610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47574966 eV
energy without entropy = -96.48971900 energy(sigma->0) = -96.48040611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4794564E+01 (-0.4783542E+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 = 1088.08125332
-Hartree energ DENC = -2878.11901858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14855436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735269
eigenvalues EBANDS = -744.12327378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27031399 eV
energy without entropy = -101.28766668 energy(sigma->0) = -101.27609822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9478256E-01 (-0.9474467E-01)
number of electron 50.0000032 magnetization
augmentation part 2.7034505 magnetization
Broyden mixing:
rms(total) = 0.22798E+01 rms(broyden)= 0.22789E+01
rms(prec ) = 0.27821E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -2878.11901858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14855436
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01709746
eigenvalues EBANDS = -744.21780111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36509655 eV
energy without entropy = -101.38219402 energy(sigma->0) = -101.37079571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8697422E+01 (-0.3079719E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1372101 magnetization
Broyden mixing:
rms(total) = 0.11949E+01 rms(broyden)= 0.11945E+01
rms(prec ) = 0.13274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -2980.14595306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99834855
PAW double counting = 3170.18533957 -3108.58790939
entropy T*S EENTRO = 0.01867158
eigenvalues EBANDS = -638.85257649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66767471 eV
energy without entropy = -92.68634629 energy(sigma->0) = -92.67389857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8804462E+00 (-0.1711702E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0505359 magnetization
Broyden mixing:
rms(total) = 0.48023E+00 rms(broyden)= 0.48016E+00
rms(prec ) = 0.58358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
1.1120 1.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3006.86078404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20885393
PAW double counting = 4912.83144371 -4851.37106998
entropy T*S EENTRO = 0.01607856
eigenvalues EBANDS = -613.32815519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78722849 eV
energy without entropy = -91.80330705 energy(sigma->0) = -91.79258801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3759518E+00 (-0.5467812E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0689213 magnetization
Broyden mixing:
rms(total) = 0.16162E+00 rms(broyden)= 0.16160E+00
rms(prec ) = 0.22013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1909 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3022.54836049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52182690
PAW double counting = 5698.02606657 -5636.58106025
entropy T*S EENTRO = 0.01424766
eigenvalues EBANDS = -598.56040159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41127667 eV
energy without entropy = -91.42552433 energy(sigma->0) = -91.41602589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8038784E-01 (-0.1298274E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0715807 magnetization
Broyden mixing:
rms(total) = 0.42210E-01 rms(broyden)= 0.42189E-01
rms(prec ) = 0.85003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
2.4508 1.1005 1.1005 1.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3038.13758880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51476120
PAW double counting = 5997.32529007 -5935.93398222
entropy T*S EENTRO = 0.01407551
eigenvalues EBANDS = -583.82984912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33088884 eV
energy without entropy = -91.34496435 energy(sigma->0) = -91.33558067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8467335E-02 (-0.4533560E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0606997 magnetization
Broyden mixing:
rms(total) = 0.30541E-01 rms(broyden)= 0.30529E-01
rms(prec ) = 0.53192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
2.5094 2.5094 0.9546 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3048.17811306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91182507
PAW double counting = 6014.09966805 -5952.72406027
entropy T*S EENTRO = 0.01446059
eigenvalues EBANDS = -574.16260640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32242150 eV
energy without entropy = -91.33688209 energy(sigma->0) = -91.32724170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4871047E-02 (-0.1458647E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0687633 magnetization
Broyden mixing:
rms(total) = 0.15745E-01 rms(broyden)= 0.15736E-01
rms(prec ) = 0.30396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
2.8530 2.0100 2.0100 0.9400 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3049.28637581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80439930
PAW double counting = 5926.55415095 -5865.12839488
entropy T*S EENTRO = 0.01445144
eigenvalues EBANDS = -573.00192807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32729255 eV
energy without entropy = -91.34174399 energy(sigma->0) = -91.33210969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2937555E-02 (-0.2974582E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0686287 magnetization
Broyden mixing:
rms(total) = 0.11058E-01 rms(broyden)= 0.11058E-01
rms(prec ) = 0.18975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8406
3.8673 2.5308 2.1560 1.1704 1.1704 0.9330 1.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3052.39951843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91498745
PAW double counting = 5951.54057329 -5890.11441342
entropy T*S EENTRO = 0.01442064
eigenvalues EBANDS = -570.00268415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33023010 eV
energy without entropy = -91.34465074 energy(sigma->0) = -91.33503698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3837659E-02 (-0.2667383E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0647523 magnetization
Broyden mixing:
rms(total) = 0.57586E-02 rms(broyden)= 0.57527E-02
rms(prec ) = 0.94883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
4.3207 2.4790 2.2359 1.5041 0.9599 1.0366 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.31212248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94462319
PAW double counting = 5955.73164135 -5894.30951827
entropy T*S EENTRO = 0.01449956
eigenvalues EBANDS = -568.11959562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33406776 eV
energy without entropy = -91.34856732 energy(sigma->0) = -91.33890095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3293121E-02 (-0.9288513E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0666628 magnetization
Broyden mixing:
rms(total) = 0.27436E-02 rms(broyden)= 0.27409E-02
rms(prec ) = 0.48884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9839
5.7770 2.6959 2.4162 1.7775 1.1206 1.1206 0.9177 1.0148 1.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.41688744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92559206
PAW double counting = 5953.03117041 -5891.60530365
entropy T*S EENTRO = 0.01455051
eigenvalues EBANDS = -568.00288729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33736088 eV
energy without entropy = -91.35191139 energy(sigma->0) = -91.34221105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1360945E-02 (-0.1688514E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0662386 magnetization
Broyden mixing:
rms(total) = 0.18355E-02 rms(broyden)= 0.18350E-02
rms(prec ) = 0.31528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
6.0915 2.7545 2.1211 2.1211 0.9502 0.9502 1.1540 1.1540 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.67175502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93253036
PAW double counting = 5956.09488800 -5894.67165683
entropy T*S EENTRO = 0.01454532
eigenvalues EBANDS = -567.75367817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33872183 eV
energy without entropy = -91.35326714 energy(sigma->0) = -91.34357026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1026235E-02 (-0.1589872E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0663332 magnetization
Broyden mixing:
rms(total) = 0.11995E-02 rms(broyden)= 0.11984E-02
rms(prec ) = 0.19426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0329
6.9184 3.2593 2.5235 2.0402 1.3600 1.1496 1.1496 0.9522 0.9522 1.0282
1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.57134870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92399841
PAW double counting = 5952.37074083 -5890.94599591
entropy T*S EENTRO = 0.01450032
eigenvalues EBANDS = -567.84804755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33974806 eV
energy without entropy = -91.35424838 energy(sigma->0) = -91.34458150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4027150E-03 (-0.3580507E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0661932 magnetization
Broyden mixing:
rms(total) = 0.10971E-02 rms(broyden)= 0.10969E-02
rms(prec ) = 0.14847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
7.0613 3.3453 2.5256 2.0984 1.5960 1.1432 1.1432 0.9661 0.9661 0.9421
0.9421 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.61107975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92626150
PAW double counting = 5953.99429017 -5892.57014986
entropy T*S EENTRO = 0.01451042
eigenvalues EBANDS = -567.81038777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34015078 eV
energy without entropy = -91.35466120 energy(sigma->0) = -91.34498758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1138953E-03 (-0.1263787E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0662369 magnetization
Broyden mixing:
rms(total) = 0.55670E-03 rms(broyden)= 0.55650E-03
rms(prec ) = 0.80856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0863
7.4776 4.2009 2.5544 2.5544 1.7983 1.0975 1.0975 1.1563 1.1563 1.1163
1.0063 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.58623519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92501711
PAW double counting = 5953.00694978 -5891.58255474
entropy T*S EENTRO = 0.01452262
eigenvalues EBANDS = -567.83436878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34026467 eV
energy without entropy = -91.35478730 energy(sigma->0) = -91.34510555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.1553700E-03 (-0.2443540E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0661786 magnetization
Broyden mixing:
rms(total) = 0.40474E-03 rms(broyden)= 0.40431E-03
rms(prec ) = 0.53020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.5903 4.4169 2.6158 2.4943 1.8671 1.0857 1.0857 1.1577 1.1577 1.2239
0.9498 0.9498 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.56498000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92432671
PAW double counting = 5952.56431427 -5891.13993989
entropy T*S EENTRO = 0.01453001
eigenvalues EBANDS = -567.85507566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34042004 eV
energy without entropy = -91.35495005 energy(sigma->0) = -91.34526338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1664982E-04 (-0.1620361E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0661461 magnetization
Broyden mixing:
rms(total) = 0.24153E-03 rms(broyden)= 0.24150E-03
rms(prec ) = 0.32730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
7.7657 4.6072 2.6764 2.4819 1.9945 1.2118 1.2118 1.2698 1.2698 1.1998
1.1998 1.0716 0.9088 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.57663069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92506287
PAW double counting = 5952.95788700 -5891.53366918
entropy T*S EENTRO = 0.01452478
eigenvalues EBANDS = -567.84401599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34043669 eV
energy without entropy = -91.35496148 energy(sigma->0) = -91.34527829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2054745E-04 (-0.5275068E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0660729 magnetization
Broyden mixing:
rms(total) = 0.26603E-03 rms(broyden)= 0.26570E-03
rms(prec ) = 0.34099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.8810 4.8514 2.8878 2.5315 2.0814 1.9007 1.1834 1.1834 1.1268 1.1268
1.0099 1.0099 0.9521 0.9521 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.58557681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92562202
PAW double counting = 5953.08282578 -5891.65876961
entropy T*S EENTRO = 0.01451645
eigenvalues EBANDS = -567.83547959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34045724 eV
energy without entropy = -91.35497369 energy(sigma->0) = -91.34529606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3627704E-05 (-0.1040294E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0660729 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.08125332
-Hartree energ DENC = -3054.57907690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92520913
PAW double counting = 5952.92832694 -5891.50417935
entropy T*S EENTRO = 0.01452008
eigenvalues EBANDS = -567.84166529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34046087 eV
energy without entropy = -91.35498094 energy(sigma->0) = -91.34530089
--------------------------------------------------------------------------------------------------------
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 -79.7329 2 -79.7605 3 -79.7266 4 -79.7420 5 -93.1229
6 -93.1375 7 -93.1473 8 -93.1667 9 -39.6846 10 -39.6588
11 -39.6964 12 -39.6506 13 -39.7199 14 -39.6827 15 -40.4535
16 -39.6949 17 -39.6627 18 -40.4591
E-fermi : -5.7008 XC(G=0): -2.5893 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3544 2.00000
2 -23.8355 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.771 20.579 0.050 0.028 -0.002 -0.063 -0.035 0.002
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-0.022 0.028 0.010 -10.257 0.061 -0.013 12.672 -0.082
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-0.002 0.002 0.049 -0.082 12.808 -0.066 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.050 -0.083 0.422 0.014 -0.023 0.080
------------------------ 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 246.85003 1279.99510 -438.76596 -78.12998 -82.81452 -689.55745
Hartree 919.81085 1715.62273 419.13856 -56.57305 -51.70433 -447.61678
E(xc) -204.67353 -204.03255 -205.07677 -0.00681 -0.12108 -0.59676
Local -1744.03890 -3550.95571 -573.54904 134.73742 129.52518 1113.98958
n-local 15.06282 13.62966 15.73412 -0.14214 0.10859 0.68994
augment 7.55628 6.97693 8.06146 0.04592 0.12144 0.74208
Kinetic 749.32723 728.99016 764.58876 0.13114 4.93960 22.29391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5721599 -2.2406089 -2.3358142 0.0625097 0.0548787 -0.0554913
in kB -4.1210563 -3.5898527 -3.7423885 0.1001516 0.0879255 -0.0889069
external PRESSURE = -3.8177659 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.184E+03 0.636E+02 0.352E+02 -.201E+03 -.726E+02 -.499E+00 0.161E+02 0.891E+01 0.630E-04 -.354E-03 -.246E-03
-.162E+03 -.514E+02 0.106E+03 0.172E+03 0.545E+02 -.114E+03 -.986E+01 -.304E+01 0.730E+01 0.503E-04 0.117E-03 -.175E-03
0.924E+02 0.518E+02 -.184E+03 -.916E+02 -.566E+02 0.202E+03 -.777E+00 0.482E+01 -.181E+02 -.154E-03 0.251E-04 0.507E-04
0.113E+03 -.148E+03 0.545E+02 -.129E+03 0.156E+03 -.671E+02 0.156E+02 -.840E+01 0.124E+02 0.190E-03 0.286E-03 -.814E-05
0.110E+03 0.140E+03 -.224E+02 -.113E+03 -.143E+03 0.224E+02 0.259E+01 0.251E+01 0.618E-01 0.263E-03 -.397E-03 -.318E-03
-.165E+03 0.835E+02 0.419E+02 0.168E+03 -.851E+02 -.420E+02 -.339E+01 0.161E+01 0.105E+00 -.400E-03 0.448E-03 -.718E-04
0.103E+03 -.940E+02 -.133E+03 -.104E+03 0.961E+02 0.135E+03 0.965E+00 -.208E+01 -.210E+01 -.158E-05 0.452E-03 0.108E-03
-.687E+02 -.152E+03 0.766E+02 0.699E+02 0.156E+03 -.775E+02 -.132E+01 -.321E+01 0.874E+00 0.246E-03 -.458E-03 -.721E-04
0.880E+01 0.393E+02 -.341E+02 -.875E+01 -.418E+02 0.363E+02 -.228E-01 0.242E+01 -.216E+01 -.825E-05 -.658E-04 -.688E-05
0.443E+02 0.176E+02 0.277E+02 -.468E+02 -.179E+02 -.298E+02 0.240E+01 0.262E+00 0.210E+01 0.242E-04 -.270E-04 0.340E-05
-.288E+02 0.230E+02 0.420E+02 0.300E+02 -.243E+02 -.449E+02 -.115E+01 0.119E+01 0.279E+01 -.231E-04 0.839E-05 -.201E-04
-.443E+02 0.130E+02 -.287E+02 0.465E+02 -.133E+02 0.312E+02 -.211E+01 0.332E+00 -.238E+01 -.231E-04 0.281E-04 0.214E-05
0.499E+02 -.169E+02 -.127E+02 -.530E+02 0.176E+02 0.127E+02 0.312E+01 -.670E+00 -.340E-01 0.143E-04 0.204E-04 0.588E-04
-.100E+02 -.253E+02 -.484E+02 0.115E+02 0.265E+02 0.509E+02 -.152E+01 -.128E+01 -.249E+01 -.818E-05 0.556E-04 0.335E-04
0.200E+01 -.142E+02 0.160E+02 -.124E+00 0.184E+02 -.184E+02 -.185E+01 -.409E+01 0.235E+01 0.382E-04 -.227E-04 0.384E-04
0.156E+01 -.268E+02 0.478E+02 -.218E+01 0.279E+02 -.507E+02 0.622E+00 -.118E+01 0.293E+01 0.288E-04 0.424E-05 -.264E-05
-.342E+02 -.376E+02 -.159E+02 0.361E+02 0.396E+02 0.176E+02 -.186E+01 -.197E+01 -.166E+01 -.598E-04 -.178E-04 -.283E-04
0.193E+02 0.632E+01 -.609E+01 -.212E+02 -.105E+02 0.844E+01 0.186E+01 0.413E+01 -.233E+01 0.698E-04 0.360E-04 0.133E-04
-----------------------------------------------------------------------------------------------
-.283E+01 -.744E+01 -.856E+01 0.959E-13 0.604E-13 0.355E-14 0.281E+01 0.742E+01 0.857E+01 0.309E-03 0.138E-03 -.641E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74358 2.12685 4.93798 0.015920 -0.003875 -0.035711
5.82619 4.52878 4.30280 -0.027088 0.063800 -0.036864
3.17579 3.54039 6.64663 0.032660 0.035952 0.030886
3.60143 5.78232 5.19635 0.100025 0.034249 -0.143629
3.34472 2.14542 5.79455 -0.070570 0.040001 0.045209
6.11314 2.93419 4.53369 0.012794 0.034409 0.012677
2.96659 5.16836 6.58054 -0.071090 -0.031713 0.119320
5.05283 5.96570 4.43333 -0.051061 0.053692 0.002724
3.35753 1.03908 6.77756 0.027859 -0.065567 0.038099
2.23001 2.02385 4.82400 -0.095051 -0.041998 -0.060497
6.63254 2.38406 3.26296 -0.000108 -0.094623 -0.091630
7.09142 2.78320 5.63635 0.104100 0.006005 0.091505
1.51309 5.48191 6.59432 0.017492 0.004956 -0.027247
3.67688 5.76303 7.74288 -0.004288 -0.010992 0.067472
3.17934 9.13627 4.70355 0.033211 0.073610 -0.059811
4.76835 6.50549 3.07969 0.005461 -0.040623 -0.013536
5.92072 6.88619 5.21576 0.003344 0.013638 0.037005
2.90672 8.53009 5.04766 -0.033609 -0.070920 0.024029
-----------------------------------------------------------------------------------
total drift: -0.021367 -0.013867 0.007069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3404608667 eV
energy without entropy= -91.3549809434 energy(sigma->0) = -91.34530089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.232 2.986 0.004 4.222
3 1.236 2.975 0.005 4.216
4 1.238 2.969 0.005 4.213
5 0.674 0.960 0.309 1.943
6 0.672 0.961 0.313 1.945
7 0.674 0.961 0.307 1.942
8 0.672 0.956 0.306 1.934
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.26 26.18
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): 156.853
User time (sec): 155.985
System time (sec): 0.868
Elapsed time (sec): 157.026
Maximum memory used (kb): 888324.
Average memory used (kb): N/A
Minor page faults: 176747
Major page faults: 0
Voluntary context switches: 3081