./iterations/neb0_image08_iter122_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 02:10:11
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 0.221 0.489- 6 1.64 5 1.65
2 0.566 0.459 0.402- 8 1.64 6 1.64
3 0.326 0.351 0.678- 7 1.65 5 1.65
4 0.372 0.581 0.545- 7 1.64 8 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.507 0.604 0.453- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.329 0.098 0.661- 5 1.49
10 0.216 0.227 0.483- 5 1.49
11 0.663 0.239 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.540 0.665- 7 1.49
14 0.357 0.569 0.801- 7 1.49
15 0.333 0.858 0.424- 18 0.76
16 0.473 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.50
18 0.297 0.816 0.476- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471257860 0.220655610 0.489495290
0.565623920 0.459403720 0.402417500
0.326086240 0.350764200 0.678318970
0.371653220 0.580863500 0.544814580
0.331972050 0.220776150 0.577254060
0.604735710 0.305793600 0.445424780
0.299842810 0.513318300 0.675736190
0.507435530 0.604057810 0.453400780
0.328705340 0.098254980 0.661306850
0.216485020 0.226933940 0.482883230
0.662580650 0.239434460 0.326080600
0.700062960 0.312894550 0.559915570
0.153944470 0.539927100 0.665279250
0.357060740 0.569277220 0.801133380
0.332650670 0.858064240 0.424149790
0.473276530 0.680316900 0.330840300
0.609236790 0.675789700 0.536249990
0.297475680 0.815992000 0.476356820
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)
0.47125786 0.22065561 0.48949529
0.56562392 0.45940372 0.40241750
0.32608624 0.35076420 0.67831897
0.37165322 0.58086350 0.54481458
0.33197205 0.22077615 0.57725406
0.60473571 0.30579360 0.44542478
0.29984281 0.51331830 0.67573619
0.50743553 0.60405781 0.45340078
0.32870534 0.09825498 0.66130685
0.21648502 0.22693394 0.48288323
0.66258065 0.23943446 0.32608060
0.70006296 0.31289455 0.55991557
0.15394447 0.53992710 0.66527925
0.35706074 0.56927722 0.80113338
0.33265067 0.85806424 0.42414979
0.47327653 0.68031690 0.33084030
0.60923679 0.67578970 0.53624999
0.29747568 0.81599200 0.47635682
position of ions in cartesian coordinates (Angst):
4.71257860 2.20655610 4.89495290
5.65623920 4.59403720 4.02417500
3.26086240 3.50764200 6.78318970
3.71653220 5.80863500 5.44814580
3.31972050 2.20776150 5.77254060
6.04735710 3.05793600 4.45424780
2.99842810 5.13318300 6.75736190
5.07435530 6.04057810 4.53400780
3.28705340 0.98254980 6.61306850
2.16485020 2.26933940 4.82883230
6.62580650 2.39434460 3.26080600
7.00062960 3.12894550 5.59915570
1.53944470 5.39927100 6.65279250
3.57060740 5.69277220 8.01133380
3.32650670 8.58064240 4.24149790
4.73276530 6.80316900 3.30840300
6.09236790 6.75789700 5.36249990
2.97475680 8.15992000 4.76356820
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4056 (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) : 0.3750357E+03 (-0.1427765E+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 = 1085.59681051
-Hartree energ DENC = -2877.24381846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12788013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00619624
eigenvalues EBANDS = -266.17616674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.03571967 eV
energy without entropy = 375.02952343 energy(sigma->0) = 375.03365425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717154E+03 (-0.3588243E+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 = 1085.59681051
-Hartree energ DENC = -2877.24381846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12788013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00471302
eigenvalues EBANDS = -637.89008129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32032190 eV
energy without entropy = 3.31560888 energy(sigma->0) = 3.31875089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1000524E+03 (-0.9971346E+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 = 1085.59681051
-Hartree energ DENC = -2877.24381846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12788013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524129
eigenvalues EBANDS = -737.95300463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73207317 eV
energy without entropy = -96.74731446 energy(sigma->0) = -96.73715360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4410784E+01 (-0.4399991E+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 = 1085.59681051
-Hartree energ DENC = -2877.24381846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12788013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01969162
eigenvalues EBANDS = -742.36823897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14285719 eV
energy without entropy = -101.16254880 energy(sigma->0) = -101.14942106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8714601E-01 (-0.8711289E-01)
number of electron 50.0000115 magnetization
augmentation part 2.6977442 magnetization
Broyden mixing:
rms(total) = 0.22655E+01 rms(broyden)= 0.22646E+01
rms(prec ) = 0.27679E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -2877.24381846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12788013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01928632
eigenvalues EBANDS = -742.45497968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23000320 eV
energy without entropy = -101.24928951 energy(sigma->0) = -101.23643197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8621017E+01 (-0.3083071E+01)
number of electron 50.0000096 magnetization
augmentation part 2.1294538 magnetization
Broyden mixing:
rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01
rms(prec ) = 0.13181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -2979.01363775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93338323
PAW double counting = 3152.71667392 -3091.10242730
entropy T*S EENTRO = 0.01982738
eigenvalues EBANDS = -637.39476774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.60898656 eV
energy without entropy = -92.62881394 energy(sigma->0) = -92.61559569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8572847E+00 (-0.1705824E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0428828 magnetization
Broyden mixing:
rms(total) = 0.47985E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.58398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1170 1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3005.42932294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09819268
PAW double counting = 4861.70545191 -4800.21517233
entropy T*S EENTRO = 0.01705456
eigenvalues EBANDS = -612.15986744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75170185 eV
energy without entropy = -91.76875642 energy(sigma->0) = -91.75738671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765945E+00 (-0.5528019E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0625348 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.1924 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3021.01935337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39011033
PAW double counting = 5625.46540783 -5563.98407691
entropy T*S EENTRO = 0.01520922
eigenvalues EBANDS = -597.47436613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37510732 eV
energy without entropy = -91.39031654 energy(sigma->0) = -91.38017706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8244611E-01 (-0.1304395E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0645588 magnetization
Broyden mixing:
rms(total) = 0.42291E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.85721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.4586 1.0968 1.0968 1.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3036.82916441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39025471
PAW double counting = 5927.34230875 -5865.91451531
entropy T*S EENTRO = 0.01513287
eigenvalues EBANDS = -582.52863952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29266120 eV
energy without entropy = -91.30779407 energy(sigma->0) = -91.29770549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8914234E-02 (-0.4623804E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0538692 magnetization
Broyden mixing:
rms(total) = 0.30517E-01 rms(broyden)= 0.30504E-01
rms(prec ) = 0.53281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.4966 2.4966 0.9516 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3046.94301116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78856931
PAW double counting = 5941.98839711 -5880.57607824
entropy T*S EENTRO = 0.01556030
eigenvalues EBANDS = -572.78914600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28374697 eV
energy without entropy = -91.29930727 energy(sigma->0) = -91.28893374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4677679E-02 (-0.1353542E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0613740 magnetization
Broyden mixing:
rms(total) = 0.15006E-01 rms(broyden)= 0.14997E-01
rms(prec ) = 0.30049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
2.7961 1.9606 1.9606 0.9505 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3048.09442278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68642058
PAW double counting = 5855.34056874 -5793.87982543
entropy T*S EENTRO = 0.01547327
eigenvalues EBANDS = -571.58860073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28842465 eV
energy without entropy = -91.30389792 energy(sigma->0) = -91.29358241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2894048E-02 (-0.2936556E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0617615 magnetization
Broyden mixing:
rms(total) = 0.11448E-01 rms(broyden)= 0.11447E-01
rms(prec ) = 0.19612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
3.5841 2.5676 1.9669 1.0029 1.0029 1.1411 1.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3051.05317348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78773263
PAW double counting = 5876.17512916 -5814.71226204
entropy T*S EENTRO = 0.01542615
eigenvalues EBANDS = -568.73613281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29131870 eV
energy without entropy = -91.30674484 energy(sigma->0) = -91.29646075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.3534188E-02 (-0.1400263E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0594141 magnetization
Broyden mixing:
rms(total) = 0.46840E-02 rms(broyden)= 0.46811E-02
rms(prec ) = 0.92209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8301
4.2173 2.5237 2.1382 1.3631 0.9404 1.1016 1.1783 1.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3052.61806200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80235228
PAW double counting = 5876.33772718 -5814.87581314
entropy T*S EENTRO = 0.01548080
eigenvalues EBANDS = -567.18849972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29485289 eV
energy without entropy = -91.31033369 energy(sigma->0) = -91.30001315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3346486E-02 (-0.7327767E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0586893 magnetization
Broyden mixing:
rms(total) = 0.37478E-02 rms(broyden)= 0.37451E-02
rms(prec ) = 0.59928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
5.3698 2.6489 2.3710 1.4685 0.9095 1.0965 1.0965 1.0664 1.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.29852003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81197310
PAW double counting = 5883.52591601 -5822.06552865
entropy T*S EENTRO = 0.01552426
eigenvalues EBANDS = -566.51952576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29819937 eV
energy without entropy = -91.31372363 energy(sigma->0) = -91.30337412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1472712E-02 (-0.2018465E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0579973 magnetization
Broyden mixing:
rms(total) = 0.41988E-02 rms(broyden)= 0.41982E-02
rms(prec ) = 0.56438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
6.0691 2.7794 2.3468 1.9022 1.1995 1.1995 0.9459 0.9459 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.57281382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82028045
PAW double counting = 5886.75037740 -5825.29215079
entropy T*S EENTRO = 0.01550762
eigenvalues EBANDS = -566.25283465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29967208 eV
energy without entropy = -91.31517971 energy(sigma->0) = -91.30484129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1349772E-02 (-0.4327898E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0593780 magnetization
Broyden mixing:
rms(total) = 0.21392E-02 rms(broyden)= 0.21360E-02
rms(prec ) = 0.29887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0022
6.8514 3.1938 2.5409 1.9363 1.1579 1.1579 1.2092 0.9667 0.9472 1.0312
1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.37347224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80320013
PAW double counting = 5877.93966920 -5816.47804799
entropy T*S EENTRO = 0.01546697
eigenvalues EBANDS = -566.43979962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30102186 eV
energy without entropy = -91.31648882 energy(sigma->0) = -91.30617751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3671979E-03 (-0.8381907E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0595073 magnetization
Broyden mixing:
rms(total) = 0.13844E-02 rms(broyden)= 0.13838E-02
rms(prec ) = 0.18252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
6.9856 3.3130 2.5810 2.1368 1.5327 1.0384 1.0384 1.1244 1.1244 0.8969
0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.37905180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80291608
PAW double counting = 5878.99357665 -5817.53239532
entropy T*S EENTRO = 0.01548707
eigenvalues EBANDS = -566.43388343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30138905 eV
energy without entropy = -91.31687612 energy(sigma->0) = -91.30655141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2642457E-03 (-0.4248022E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0594385 magnetization
Broyden mixing:
rms(total) = 0.11948E-02 rms(broyden)= 0.11945E-02
rms(prec ) = 0.14619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0156
7.2237 4.0014 2.5925 2.4681 1.7864 1.1638 1.1638 1.0840 1.0840 0.9126
0.9126 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.34011863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80088056
PAW double counting = 5878.23997454 -5816.77868386
entropy T*S EENTRO = 0.01549004
eigenvalues EBANDS = -566.47115764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30165330 eV
energy without entropy = -91.31714333 energy(sigma->0) = -91.30681664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1012928E-03 (-0.1298983E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0592189 magnetization
Broyden mixing:
rms(total) = 0.54139E-03 rms(broyden)= 0.54121E-03
rms(prec ) = 0.70313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
7.5751 4.3252 2.7574 2.3403 1.8973 0.9816 0.9816 1.1655 1.1655 1.1017
1.1017 0.9712 0.9712 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.35086176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80194891
PAW double counting = 5879.46496114 -5818.00418962
entropy T*S EENTRO = 0.01549104
eigenvalues EBANDS = -566.46106599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30175459 eV
energy without entropy = -91.31724563 energy(sigma->0) = -91.30691827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3153173E-04 (-0.7323365E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0591127 magnetization
Broyden mixing:
rms(total) = 0.15232E-03 rms(broyden)= 0.15177E-03
rms(prec ) = 0.23354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0342
7.7896 4.5885 2.6856 2.6856 1.8055 1.8055 0.9645 0.9645 1.1679 1.1679
1.1073 1.1073 0.9256 0.9256 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.35984001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80276048
PAW double counting = 5879.78971725 -5818.32908767
entropy T*S EENTRO = 0.01548629
eigenvalues EBANDS = -566.45278416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30178612 eV
energy without entropy = -91.31727241 energy(sigma->0) = -91.30694822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2440721E-04 (-0.6039613E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0591316 magnetization
Broyden mixing:
rms(total) = 0.31846E-03 rms(broyden)= 0.31833E-03
rms(prec ) = 0.40096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9988
7.8830 4.8013 2.7428 2.7428 1.9546 1.8947 0.9729 0.9729 1.1543 1.1543
1.0719 1.0719 0.9154 0.9154 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.35258570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80240272
PAW double counting = 5879.68339236 -5818.22268414
entropy T*S EENTRO = 0.01548428
eigenvalues EBANDS = -566.45978176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30181053 eV
energy without entropy = -91.31729481 energy(sigma->0) = -91.30697196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3833081E-05 (-0.9365613E-07)
number of electron 50.0000095 magnetization
augmentation part 2.0591316 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1085.59681051
-Hartree energ DENC = -3053.35362967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80245787
PAW double counting = 5879.74581738 -5818.28512164
entropy T*S EENTRO = 0.01548526
eigenvalues EBANDS = -566.45878526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30181436 eV
energy without entropy = -91.31729962 energy(sigma->0) = -91.30697612
--------------------------------------------------------------------------------------------------------
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 -79.6927 2 -79.7005 3 -79.7082 4 -79.7513 5 -93.1482
6 -93.1303 7 -93.1544 8 -93.1755 9 -39.6895 10 -39.6487
11 -39.6980 12 -39.6534 13 -39.6878 14 -39.7007 15 -40.3393
16 -39.6925 17 -39.6817 18 -40.3625
E-fermi : -5.7431 XC(G=0): -2.5917 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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-16.763 20.569 0.052 0.027 -0.003 -0.065 -0.034 0.004
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-0.021 0.027 0.012 -10.252 0.062 -0.016 12.664 -0.082
0.002 -0.003 -0.038 0.062 -10.348 0.051 -0.082 12.793
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0.026 -0.034 -0.016 12.664 -0.082 0.021 -15.563 0.111
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total augmentation occupancy for first ion, spin component: 1
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0.141 0.132 2.263 -0.027 0.076 0.278 -0.017 0.052
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-0.003 -0.002 0.052 -0.084 0.414 0.015 -0.024 0.078
------------------------ 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 104.14810 1222.56814 -241.12155 -48.12963 -49.57470 -729.89002
Hartree 809.09673 1676.26459 567.99191 -42.53107 -34.11153 -473.09488
E(xc) -204.53142 -203.98703 -204.73137 0.00595 -0.10685 -0.66908
Local -1492.39132 -3458.74995 -913.77754 92.37280 80.11955 1177.68228
n-local 14.65429 14.66674 15.30013 -0.11057 0.47344 0.85012
augment 7.63838 6.95634 7.86321 -0.02905 0.03443 0.77795
Kinetic 750.58174 732.51976 757.49488 -2.25094 3.14752 24.46332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2704469 -2.2283703 -3.4472727 -0.6724948 -0.0181392 0.1196997
in kB -5.2398358 -3.5702444 -5.5231422 -1.0774560 -0.0290622 0.1917801
external PRESSURE = -4.7777408 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
-----------------------------------------------------------------------------------------------
-.337E+02 0.188E+03 0.647E+02 0.346E+02 -.205E+03 -.733E+02 -.101E+01 0.166E+02 0.867E+01 0.729E-04 0.391E-03 0.358E-03
-.126E+03 -.450E+02 0.165E+03 0.130E+03 0.465E+02 -.184E+03 -.354E+01 -.154E+01 0.189E+02 0.202E-03 0.333E-03 -.664E-03
0.739E+02 0.650E+02 -.195E+03 -.699E+02 -.714E+02 0.215E+03 -.395E+01 0.642E+01 -.201E+02 -.526E-04 -.844E-04 0.847E-03
0.908E+02 -.151E+03 0.129E+02 -.103E+03 0.160E+03 -.214E+02 0.122E+02 -.860E+01 0.824E+01 -.801E-04 0.283E-03 -.129E-04
0.117E+03 0.141E+03 -.109E+02 -.119E+03 -.143E+03 0.108E+02 0.277E+01 0.202E+01 0.871E-01 -.119E-02 0.482E-03 0.128E-02
-.169E+03 0.794E+02 0.371E+02 0.172E+03 -.803E+02 -.371E+02 -.326E+01 0.826E+00 -.851E-01 0.946E-03 0.137E-02 -.553E-03
0.106E+03 -.886E+02 -.136E+03 -.108E+03 0.901E+02 0.138E+03 0.171E+01 -.160E+01 -.214E+01 0.267E-03 -.417E-03 -.115E-03
-.749E+02 -.156E+03 0.559E+02 0.769E+02 0.159E+03 -.570E+02 -.205E+01 -.275E+01 0.123E+01 -.973E-04 -.544E-03 -.417E-04
0.108E+02 0.419E+02 -.281E+02 -.109E+02 -.445E+02 0.299E+02 0.711E-01 0.264E+01 -.182E+01 -.803E-04 -.674E-04 0.107E-03
0.457E+02 0.142E+02 0.275E+02 -.480E+02 -.141E+02 -.295E+02 0.243E+01 -.123E+00 0.199E+01 -.121E-03 0.675E-05 0.292E-04
-.306E+02 0.254E+02 0.391E+02 0.319E+02 -.268E+02 -.417E+02 -.125E+01 0.144E+01 0.261E+01 0.877E-04 0.208E-04 -.112E-03
-.452E+02 0.762E+01 -.295E+02 0.472E+02 -.753E+01 0.319E+02 -.201E+01 -.160E+00 -.241E+01 0.100E-03 0.683E-04 0.575E-04
0.511E+02 -.156E+02 -.101E+02 -.543E+02 0.162E+02 0.990E+01 0.313E+01 -.567E+00 0.222E+00 -.274E-04 -.110E-04 0.481E-04
-.628E+01 -.236E+02 -.488E+02 0.752E+01 0.248E+02 0.515E+02 -.122E+01 -.119E+01 -.269E+01 0.181E-04 0.107E-04 0.526E-04
0.693E+00 -.210E+02 0.237E+02 0.145E+01 0.238E+02 -.270E+02 -.229E+01 -.275E+01 0.344E+01 0.163E-04 -.191E-04 0.431E-04
0.196E+01 -.317E+02 0.433E+02 -.274E+01 0.333E+02 -.459E+02 0.733E+00 -.165E+01 0.268E+01 0.189E-04 0.113E-04 -.441E-04
-.386E+02 -.333E+02 -.187E+02 0.407E+02 0.347E+02 0.204E+02 -.212E+01 -.151E+01 -.172E+01 -.182E-04 0.124E-05 0.103E-04
0.239E+02 -.661E+01 -.688E+01 -.262E+02 0.402E+01 0.102E+02 0.233E+01 0.279E+01 -.342E+01 0.443E-04 0.628E-06 0.341E-04
-----------------------------------------------------------------------------------------------
-.264E+01 -.103E+02 -.137E+02 0.178E-13 0.391E-13 -.302E-13 0.264E+01 0.102E+02 0.137E+02 0.105E-03 0.184E-02 0.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71258 2.20656 4.89495 -0.058892 -0.005653 0.070484
5.65624 4.59404 4.02417 0.053888 -0.002206 -0.004792
3.26086 3.50764 6.78319 0.020070 0.000155 0.010561
3.71653 5.80863 5.44815 0.205321 0.111372 -0.204903
3.31972 2.20776 5.77254 0.018646 -0.033616 -0.036869
6.04736 3.05794 4.45425 -0.008109 -0.013453 0.002586
2.99843 5.13318 6.75736 -0.050296 -0.059802 0.087168
5.07436 6.04058 4.53401 -0.107771 -0.002713 0.093507
3.28705 0.98255 6.61307 0.017199 0.026795 -0.022450
2.16485 2.26934 4.82883 0.048182 -0.025045 0.008645
6.62581 2.39434 3.26081 0.028874 -0.023250 0.017079
7.00063 3.12895 5.59916 0.001412 -0.074593 -0.005774
1.53944 5.39927 6.65279 -0.009245 0.016035 -0.017247
3.57061 5.69277 8.01133 0.020651 -0.002594 -0.016520
3.32651 8.58064 4.24150 -0.151416 -0.015224 0.148909
4.73277 6.80317 3.30840 -0.044611 -0.016070 0.055053
6.09237 6.75790 5.36250 -0.042931 -0.081615 -0.038537
2.97476 8.15992 4.76357 0.059030 0.201474 -0.146902
-----------------------------------------------------------------------------------
total drift: 0.000672 -0.012120 0.002518
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3018143637 eV
energy without entropy= -91.3172996218 energy(sigma->0) = -91.30697612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.237 2.975 0.005 4.217
3 1.238 2.968 0.005 4.211
4 1.235 2.975 0.005 4.215
5 0.672 0.954 0.302 1.928
6 0.672 0.957 0.307 1.936
7 0.673 0.958 0.307 1.938
8 0.672 0.952 0.302 1.926
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.592
User time (sec): 157.776
System time (sec): 0.816
Elapsed time (sec): 158.949
Maximum memory used (kb): 882556.
Average memory used (kb): N/A
Minor page faults: 152189
Major page faults: 0
Voluntary context switches: 3712