./iterations/neb0_image09_iter291_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 10:05:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.210 0.495- 5 1.64 6 1.65
2 0.571 0.449 0.414- 8 1.64 6 1.64
3 0.323 0.353 0.670- 7 1.64 5 1.64
4 0.373 0.584 0.538- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.515 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.101 0.678- 5 1.48
10 0.219 0.207 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.708 0.289 0.558- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.794- 7 1.49
15 0.313 0.920 0.439- 18 0.76
16 0.480 0.668 0.326- 8 1.49
17 0.614 0.670 0.533- 8 1.49
18 0.275 0.858 0.462- 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)
0.472428380 0.210391260 0.495360150
0.571301660 0.448867450 0.413531720
0.322852830 0.352921750 0.670177080
0.373200860 0.583793350 0.538411630
0.333434140 0.214245770 0.582468360
0.606859670 0.292509300 0.447814520
0.300373290 0.515338570 0.669368730
0.512389460 0.596868730 0.452328780
0.334031870 0.100881290 0.678137690
0.219303630 0.207100270 0.487511090
0.657824810 0.229209430 0.323643300
0.707506900 0.288607840 0.557709810
0.155117570 0.546283160 0.660489270
0.361347230 0.569384770 0.793900830
0.312884070 0.919669100 0.438645090
0.480331030 0.668286600 0.326080520
0.614064760 0.669771400 0.533390020
0.274834060 0.858387820 0.462089070
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)
0.47242838 0.21039126 0.49536015
0.57130166 0.44886745 0.41353172
0.32285283 0.35292175 0.67017708
0.37320086 0.58379335 0.53841163
0.33343414 0.21424577 0.58246836
0.60685967 0.29250930 0.44781452
0.30037329 0.51533857 0.66936873
0.51238946 0.59686873 0.45232878
0.33403187 0.10088129 0.67813769
0.21930363 0.20710027 0.48751109
0.65782481 0.22920943 0.32364330
0.70750690 0.28860784 0.55770981
0.15511757 0.54628316 0.66048927
0.36134723 0.56938477 0.79390083
0.31288407 0.91966910 0.43864509
0.48033103 0.66828660 0.32608052
0.61406476 0.66977140 0.53339002
0.27483406 0.85838782 0.46208907
position of ions in cartesian coordinates (Angst):
4.72428380 2.10391260 4.95360150
5.71301660 4.48867450 4.13531720
3.22852830 3.52921750 6.70177080
3.73200860 5.83793350 5.38411630
3.33434140 2.14245770 5.82468360
6.06859670 2.92509300 4.47814520
3.00373290 5.15338570 6.69368730
5.12389460 5.96868730 4.52328780
3.34031870 1.00881290 6.78137690
2.19303630 2.07100270 4.87511090
6.57824810 2.29209430 3.23643300
7.07506900 2.88607840 5.57709810
1.55117570 5.46283160 6.60489270
3.61347230 5.69384770 7.93900830
3.12884070 9.19669100 4.38645090
4.80331030 6.68286600 3.26080520
6.14064760 6.69771400 5.33390020
2.74834060 8.58387820 4.62089070
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1344
Maximum index for augmentation-charges 4059 (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) : 0.3742606E+03 (-0.1428205E+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 = 1070.61801627
-Hartree energ DENC = -2861.68080051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06031735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02024992
eigenvalues EBANDS = -267.48195977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.26064125 eV
energy without entropy = 374.24039133 energy(sigma->0) = 374.25389128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3709330E+03 (-0.3582501E+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 = 1070.61801627
-Hartree energ DENC = -2861.68080051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06031735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146795
eigenvalues EBANDS = -638.39619885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32762020 eV
energy without entropy = 3.32615225 energy(sigma->0) = 3.32713089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9999747E+02 (-0.9967211E+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 = 1070.61801627
-Hartree energ DENC = -2861.68080051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06031735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01390434
eigenvalues EBANDS = -738.40610102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66984558 eV
energy without entropy = -96.68374992 energy(sigma->0) = -96.67448036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4610300E+01 (-0.4599404E+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 = 1070.61801627
-Hartree energ DENC = -2861.68080051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06031735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01693432
eigenvalues EBANDS = -743.01943070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28014528 eV
energy without entropy = -101.29707960 energy(sigma->0) = -101.28579005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9149113E-01 (-0.9145041E-01)
number of electron 50.0000010 magnetization
augmentation part 2.7047927 magnetization
Broyden mixing:
rms(total) = 0.22740E+01 rms(broyden)= 0.22731E+01
rms(prec ) = 0.27772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -2861.68080051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06031735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01664020
eigenvalues EBANDS = -743.11062771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37163640 eV
energy without entropy = -101.38827661 energy(sigma->0) = -101.37718314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8693234E+01 (-0.3099019E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1367454 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -2963.88003940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90873675
PAW double counting = 3162.60622429 -3101.00677850
entropy T*S EENTRO = 0.01730991
eigenvalues EBANDS = -637.57702288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67840236 eV
energy without entropy = -92.69571227 energy(sigma->0) = -92.68417233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8682539E+00 (-0.1726316E+00)
number of electron 50.0000009 magnetization
augmentation part 2.0500077 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.58283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1165 1.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -2990.41840099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10233870
PAW double counting = 4889.01546793 -4827.54624947
entropy T*S EENTRO = 0.01515726
eigenvalues EBANDS = -612.23162932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81014841 eV
energy without entropy = -91.82530568 energy(sigma->0) = -91.81520084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3750210E+00 (-0.5422681E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0687939 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1935 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3005.95102819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40381766
PAW double counting = 5661.77041030 -5600.31442785
entropy T*S EENTRO = 0.01382934
eigenvalues EBANDS = -597.61089614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43512741 eV
energy without entropy = -91.44895675 energy(sigma->0) = -91.43973719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8143221E-01 (-0.1315861E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0710902 magnetization
Broyden mixing:
rms(total) = 0.42046E-01 rms(broyden)= 0.42026E-01
rms(prec ) = 0.84793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
2.4374 1.0981 1.0981 1.6728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3021.66522856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40866428
PAW double counting = 5963.28816761 -5901.88588860
entropy T*S EENTRO = 0.01380438
eigenvalues EBANDS = -582.76638177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35369520 eV
energy without entropy = -91.36749958 energy(sigma->0) = -91.35829666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8229659E-02 (-0.4477601E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0603656 magnetization
Broyden mixing:
rms(total) = 0.30290E-01 rms(broyden)= 0.30278E-01
rms(prec ) = 0.52969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
2.4862 2.4862 0.9500 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3031.51458069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79727349
PAW double counting = 5977.61789397 -5916.23062450
entropy T*S EENTRO = 0.01412719
eigenvalues EBANDS = -573.28272247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34546554 eV
energy without entropy = -91.35959274 energy(sigma->0) = -91.35017461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4733418E-02 (-0.1338645E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0680809 magnetization
Broyden mixing:
rms(total) = 0.14556E-01 rms(broyden)= 0.14547E-01
rms(prec ) = 0.29748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
2.8299 1.9659 1.9659 0.9406 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3032.65248173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69956217
PAW double counting = 5896.21528836 -5834.77963968
entropy T*S EENTRO = 0.01407061
eigenvalues EBANDS = -572.10016616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35019896 eV
energy without entropy = -91.36426957 energy(sigma->0) = -91.35488916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2935373E-02 (-0.2793144E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0682982 magnetization
Broyden mixing:
rms(total) = 0.11333E-01 rms(broyden)= 0.11332E-01
rms(prec ) = 0.19287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
3.7705 2.5459 2.0970 1.1594 1.1594 0.9446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3035.68288292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80103411
PAW double counting = 5914.24238667 -5852.80462758
entropy T*S EENTRO = 0.01405977
eigenvalues EBANDS = -569.17627185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35313433 eV
energy without entropy = -91.36719410 energy(sigma->0) = -91.35782092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3865360E-02 (-0.2445901E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0645723 magnetization
Broyden mixing:
rms(total) = 0.51475E-02 rms(broyden)= 0.51417E-02
rms(prec ) = 0.90161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
4.6378 2.5489 2.2383 1.5875 1.1406 1.1406 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.55534972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83056055
PAW double counting = 5919.83759787 -5858.40392248
entropy T*S EENTRO = 0.01411844
eigenvalues EBANDS = -567.33317183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35699969 eV
energy without entropy = -91.37111813 energy(sigma->0) = -91.36170584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3247504E-02 (-0.5906303E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0655460 magnetization
Broyden mixing:
rms(total) = 0.23985E-02 rms(broyden)= 0.23972E-02
rms(prec ) = 0.44588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9870
5.7961 2.7330 2.3522 1.7032 0.9352 1.0709 1.0709 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.86396525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82173441
PAW double counting = 5920.16533359 -5858.72977245
entropy T*S EENTRO = 0.01412821
eigenvalues EBANDS = -567.02087317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36024720 eV
energy without entropy = -91.37437540 energy(sigma->0) = -91.36495660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1483135E-02 (-0.1184246E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0654086 magnetization
Broyden mixing:
rms(total) = 0.18648E-02 rms(broyden)= 0.18646E-02
rms(prec ) = 0.30735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
6.2956 2.7937 2.2032 2.2032 1.1494 1.1494 0.9547 0.9819 1.2290 1.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3038.00846847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82315398
PAW double counting = 5920.21967528 -5858.78551919
entropy T*S EENTRO = 0.01412341
eigenvalues EBANDS = -566.87786282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36173033 eV
energy without entropy = -91.37585374 energy(sigma->0) = -91.36643814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1163307E-02 (-0.1856782E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0660558 magnetization
Broyden mixing:
rms(total) = 0.14671E-02 rms(broyden)= 0.14660E-02
rms(prec ) = 0.20484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0358
6.8985 3.2827 2.5461 2.0225 1.3662 0.9368 0.9368 1.1468 1.1468 1.0554
1.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.88348758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81265518
PAW double counting = 5915.29688162 -5853.86067613
entropy T*S EENTRO = 0.01410840
eigenvalues EBANDS = -566.99554259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36289364 eV
energy without entropy = -91.37700204 energy(sigma->0) = -91.36759644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2024195E-03 (-0.1461460E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0659840 magnetization
Broyden mixing:
rms(total) = 0.10923E-02 rms(broyden)= 0.10922E-02
rms(prec ) = 0.14592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0800
7.1790 3.5184 2.5581 2.2540 1.7575 1.2798 1.2798 1.1438 1.1438 0.9677
0.9677 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.92138379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81475870
PAW double counting = 5916.90684534 -5855.47123587
entropy T*S EENTRO = 0.01411567
eigenvalues EBANDS = -566.95936358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36309606 eV
energy without entropy = -91.37721173 energy(sigma->0) = -91.36780128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2383971E-03 (-0.6789987E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0656554 magnetization
Broyden mixing:
rms(total) = 0.93598E-03 rms(broyden)= 0.93502E-03
rms(prec ) = 0.12196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0622
7.4276 4.1729 2.5298 2.5298 1.7865 1.1402 1.1402 1.0596 1.0596 0.9474
0.9474 1.0336 1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.90748882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81481997
PAW double counting = 5917.19624620 -5855.76083097
entropy T*S EENTRO = 0.01412734
eigenvalues EBANDS = -566.97337565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36333446 eV
energy without entropy = -91.37746180 energy(sigma->0) = -91.36804357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2476949E-04 (-0.7035046E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0657013 magnetization
Broyden mixing:
rms(total) = 0.43578E-03 rms(broyden)= 0.43572E-03
rms(prec ) = 0.57015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0400
7.6332 4.3219 2.6495 2.4975 1.8740 1.0674 1.0674 1.1530 1.1530 1.0888
0.9658 0.9658 1.0611 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.89287062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81403402
PAW double counting = 5917.00685268 -5855.57126932
entropy T*S EENTRO = 0.01411986
eigenvalues EBANDS = -566.98739332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36335923 eV
energy without entropy = -91.37747909 energy(sigma->0) = -91.36806585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2888767E-04 (-0.1087906E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0656394 magnetization
Broyden mixing:
rms(total) = 0.25763E-03 rms(broyden)= 0.25705E-03
rms(prec ) = 0.34355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.8082 4.6315 2.6523 2.5762 1.7951 1.7951 1.0125 1.0125 1.1461 1.1461
1.1227 1.1227 0.9323 0.9323 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.90384905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81480518
PAW double counting = 5917.46764908 -5856.03224877
entropy T*S EENTRO = 0.01411701
eigenvalues EBANDS = -566.97702903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36338811 eV
energy without entropy = -91.37750513 energy(sigma->0) = -91.36809378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1843583E-04 (-0.3722803E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0656663 magnetization
Broyden mixing:
rms(total) = 0.33527E-03 rms(broyden)= 0.33521E-03
rms(prec ) = 0.42651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0481
7.9512 4.9866 3.0056 2.6158 2.0704 1.9331 1.0115 1.0115 1.1560 1.1560
1.1164 1.1164 0.9373 0.9373 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.90074658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81460050
PAW double counting = 5917.40682239 -5855.97143329
entropy T*S EENTRO = 0.01411595
eigenvalues EBANDS = -566.97993299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36340655 eV
energy without entropy = -91.37752250 energy(sigma->0) = -91.36811187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.3115712E-05 (-0.7278688E-07)
number of electron 50.0000008 magnetization
augmentation part 2.0656663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.61801627
-Hartree energ DENC = -3037.89916713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81452153
PAW double counting = 5917.39056417 -5855.95514679
entropy T*S EENTRO = 0.01411780
eigenvalues EBANDS = -566.98146671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36340967 eV
energy without entropy = -91.37752747 energy(sigma->0) = -91.36811560
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.7298 3 -79.7507 4 -79.7280 5 -93.1398
6 -93.1546 7 -93.1690 8 -93.1361 9 -39.6833 10 -39.6662
11 -39.6910 12 -39.6440 13 -39.7102 14 -39.6825 15 -40.3561
16 -39.6546 17 -39.6428 18 -40.3565
E-fermi : -5.7009 XC(G=0): -2.6037 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3330 2.00000
2 -23.8140 2.00000
3 -23.7974 2.00000
4 -23.2561 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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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.040 -0.019 0.003 0.051 0.024 -0.003
-16.765 20.572 0.051 0.025 -0.003 -0.065 -0.031 0.004
-0.040 0.051 -10.249 0.011 -0.035 12.660 -0.015 0.047
-0.019 0.025 0.011 -10.254 0.064 -0.015 12.667 -0.085
0.003 -0.003 -0.035 0.064 -10.350 0.047 -0.085 12.795
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0.024 -0.031 -0.015 12.667 -0.085 0.020 -15.567 0.115
-0.003 0.004 0.047 -0.085 12.795 -0.063 0.115 -15.740
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.142 0.067 -0.011 0.057 0.027 -0.004
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0.142 0.132 2.260 -0.026 0.069 0.276 -0.016 0.048
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-0.004 -0.002 0.048 -0.087 0.416 0.014 -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 149.86480 1270.97784 -350.22671 -48.48134 -35.53675 -720.77432
Hartree 841.67977 1705.98264 490.23707 -39.37447 -23.96927 -466.11111
E(xc) -204.56479 -203.91279 -204.90957 0.05057 -0.06217 -0.63232
Local -1569.79338 -3532.00205 -732.46492 89.69074 57.11872 1162.32679
n-local 14.96234 13.68097 15.44132 -0.38442 0.12837 0.79523
augment 7.62463 6.96484 8.05790 0.01496 0.04765 0.77944
Kinetic 749.69929 728.02771 763.28896 -1.71235 2.42979 23.47495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9942813 -2.7477798 -3.0428853 -0.1962927 0.1563417 -0.1413415
in kB -4.7973697 -4.4024305 -4.8752418 -0.3144957 0.2504871 -0.2264541
external PRESSURE = -4.6916807 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.185E+03 0.580E+02 0.362E+02 -.202E+03 -.659E+02 -.103E+01 0.166E+02 0.791E+01 0.614E-04 0.572E-03 0.332E-03
-.134E+03 -.434E+02 0.146E+03 0.138E+03 0.450E+02 -.161E+03 -.454E+01 -.161E+01 0.148E+02 0.314E-03 0.169E-03 -.483E-03
0.856E+02 0.532E+02 -.182E+03 -.831E+02 -.583E+02 0.199E+03 -.244E+01 0.505E+01 -.174E+02 -.110E-03 -.439E-04 0.424E-03
0.938E+02 -.160E+03 0.233E+02 -.107E+03 0.171E+03 -.320E+02 0.132E+02 -.107E+02 0.878E+01 0.200E-03 -.194E-04 0.117E-03
0.114E+03 0.138E+03 -.224E+02 -.117E+03 -.140E+03 0.222E+02 0.252E+01 0.238E+01 0.148E+00 -.975E-03 0.375E-03 0.903E-03
-.165E+03 0.818E+02 0.427E+02 0.169E+03 -.831E+02 -.428E+02 -.339E+01 0.123E+01 0.102E+00 0.700E-03 0.144E-02 -.511E-03
0.106E+03 -.916E+02 -.132E+03 -.107E+03 0.933E+02 0.134E+03 0.154E+01 -.154E+01 -.241E+01 0.857E-04 -.376E-03 0.168E-03
-.788E+02 -.153E+03 0.636E+02 0.803E+02 0.156E+03 -.642E+02 -.142E+01 -.297E+01 0.586E+00 0.337E-03 -.728E-03 -.260E-03
0.934E+01 0.399E+02 -.330E+02 -.932E+01 -.424E+02 0.351E+02 -.154E-01 0.246E+01 -.208E+01 -.725E-04 -.185E-04 0.721E-04
0.451E+02 0.159E+02 0.266E+02 -.476E+02 -.161E+02 -.287E+02 0.244E+01 0.159E+00 0.204E+01 -.692E-04 0.215E-04 0.521E-04
-.285E+02 0.246E+02 0.409E+02 0.296E+02 -.260E+02 -.436E+02 -.110E+01 0.137E+01 0.270E+01 0.520E-04 0.675E-04 -.733E-04
-.452E+02 0.102E+02 -.278E+02 0.473E+02 -.103E+02 0.301E+02 -.213E+01 0.865E-01 -.232E+01 0.445E-04 0.907E-04 0.652E-05
0.504E+02 -.167E+02 -.100E+02 -.534E+02 0.174E+02 0.983E+01 0.311E+01 -.665E+00 0.189E+00 -.863E-06 -.249E-04 0.584E-04
-.727E+01 -.234E+02 -.489E+02 0.856E+01 0.245E+02 0.516E+02 -.130E+01 -.115E+01 -.266E+01 0.382E-05 -.362E-05 0.382E-04
-.210E+00 -.131E+02 0.154E+02 0.257E+01 0.169E+02 -.169E+02 -.248E+01 -.397E+01 0.155E+01 0.364E-05 -.475E-04 0.236E-04
0.159E+01 -.307E+02 0.443E+02 -.227E+01 0.322E+02 -.470E+02 0.701E+00 -.155E+01 0.273E+01 0.480E-04 -.231E-04 -.328E-04
-.385E+02 -.334E+02 -.179E+02 0.407E+02 0.350E+02 0.196E+02 -.215E+01 -.155E+01 -.171E+01 -.202E-04 -.429E-04 -.234E-04
0.228E+02 0.889E+01 0.976E+00 -.251E+02 -.127E+02 0.474E+00 0.248E+01 0.401E+01 -.152E+01 0.434E-04 0.152E-04 0.184E-04
-----------------------------------------------------------------------------------------------
-.400E+01 -.761E+01 -.113E+02 0.533E-13 0.568E-13 0.294E-13 0.399E+01 0.761E+01 0.114E+02 0.645E-03 0.142E-02 0.829E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72428 2.10391 4.95360 0.108741 0.028505 -0.048941
5.71302 4.48867 4.13532 0.014026 -0.001020 -0.038211
3.22853 3.52922 6.70177 0.005123 -0.063580 0.036456
3.73201 5.83793 5.38412 -0.123464 -0.044986 0.102825
3.33434 2.14246 5.82468 -0.017766 0.016575 0.037235
6.06860 2.92509 4.47815 -0.038261 -0.029991 0.032291
3.00373 5.15339 6.69369 0.020861 0.137984 -0.036820
5.12389 5.96869 4.52329 0.062806 0.061843 -0.058811
3.34032 1.00881 6.78138 0.002979 -0.016181 0.011124
2.19304 2.07100 4.87511 -0.045327 -0.021897 -0.026558
6.57825 2.29209 3.23643 -0.009460 -0.018705 0.001947
7.07507 2.88608 5.57710 -0.001389 -0.004200 -0.005621
1.55118 5.46283 6.60489 0.019909 -0.006664 -0.013170
3.61347 5.69385 7.93901 -0.012383 -0.013443 -0.000589
3.12884 9.19669 4.38645 -0.122633 -0.189874 0.055954
4.80331 6.68287 3.26081 0.015854 -0.018031 0.021493
6.14065 6.69771 5.33390 -0.003559 -0.010558 0.002325
2.74834 8.58388 4.62089 0.123942 0.194223 -0.072926
-----------------------------------------------------------------------------------
total drift: -0.017138 -0.000648 0.010061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3634096656 eV
energy without entropy= -91.3775274684 energy(sigma->0) = -91.36811560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.234 2.981 0.004 4.219
3 1.236 2.976 0.005 4.217
4 1.236 2.973 0.005 4.214
5 0.673 0.958 0.308 1.938
6 0.671 0.955 0.307 1.933
7 0.672 0.956 0.306 1.935
8 0.672 0.957 0.309 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 156.322
User time (sec): 155.571
System time (sec): 0.752
Elapsed time (sec): 156.462
Maximum memory used (kb): 891800.
Average memory used (kb): N/A
Minor page faults: 169151
Major page faults: 0
Voluntary context switches: 2645