iterations/neb0_image02_iter233_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 07:22:21
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.65 7 1.65
4 0.261 0.609 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.349 0.428- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.245 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.560 0.653 0.357- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.344 0.109 0.656- 5 1.49
10 0.207 0.240 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.378 0.536- 6 1.50
13 0.098 0.488 0.747- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.435 0.720 0.312- 8 1.49
16 0.671 0.681 0.262- 8 1.49
17 0.597 0.707 0.492- 8 1.49
18 0.340 0.665 0.595- 4 0.97
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)
0.459184890 0.262227460 0.490802010
0.529952370 0.491389230 0.366759110
0.313328110 0.356458030 0.699933490
0.261349770 0.609267760 0.604235080
0.326628010 0.239119210 0.585121960
0.583458460 0.348546940 0.428311200
0.245395590 0.503688660 0.730640800
0.560025350 0.653226260 0.357402310
0.343618140 0.108948610 0.655880960
0.206655700 0.240312310 0.496426380
0.642591430 0.267994400 0.317714880
0.683404290 0.377610450 0.535967800
0.098476750 0.487871390 0.746539450
0.312258270 0.554189290 0.854288260
0.435019990 0.719737580 0.311760990
0.671039600 0.680762540 0.262304600
0.597260960 0.706632500 0.491834270
0.340438580 0.664535460 0.595134440
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)
0.45918489 0.26222746 0.49080201
0.52995237 0.49138923 0.36675911
0.31332811 0.35645803 0.69993349
0.26134977 0.60926776 0.60423508
0.32662801 0.23911921 0.58512196
0.58345846 0.34854694 0.42831120
0.24539559 0.50368866 0.73064080
0.56002535 0.65322626 0.35740231
0.34361814 0.10894861 0.65588096
0.20665570 0.24031231 0.49642638
0.64259143 0.26799440 0.31771488
0.68340429 0.37761045 0.53596780
0.09847675 0.48787139 0.74653945
0.31225827 0.55418929 0.85428826
0.43501999 0.71973758 0.31176099
0.67103960 0.68076254 0.26230460
0.59726096 0.70663250 0.49183427
0.34043858 0.66453546 0.59513444
position of ions in cartesian coordinates (Angst):
4.59184890 2.62227460 4.90802010
5.29952370 4.91389230 3.66759110
3.13328110 3.56458030 6.99933490
2.61349770 6.09267760 6.04235080
3.26628010 2.39119210 5.85121960
5.83458460 3.48546940 4.28311200
2.45395590 5.03688660 7.30640800
5.60025350 6.53226260 3.57402310
3.43618140 1.08948610 6.55880960
2.06655700 2.40312310 4.96426380
6.42591430 2.67994400 3.17714880
6.83404290 3.77610450 5.35967800
0.98476750 4.87871390 7.46539450
3.12258270 5.54189290 8.54288260
4.35019990 7.19737580 3.11760990
6.71039600 6.80762540 2.62304600
5.97260960 7.06632500 4.91834270
3.40438580 6.64535460 5.95134440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4071 (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) : 0.3657152E+03 (-0.1429225E+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 = 837.24848999
-Hartree energ DENC = -2632.80157336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76650035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00037757
eigenvalues EBANDS = -271.22265573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.71520168 eV
energy without entropy = 365.71557925 energy(sigma->0) = 365.71532753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3654251E+03 (-0.3549220E+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 = 837.24848999
-Hartree energ DENC = -2632.80157336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76650035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00377069
eigenvalues EBANDS = -636.65186622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.29013945 eV
energy without entropy = 0.28636876 energy(sigma->0) = 0.28888255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9593713E+02 (-0.9560761E+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 = 837.24848999
-Hartree energ DENC = -2632.80157336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76650035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02196389
eigenvalues EBANDS = -732.60718624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64698737 eV
energy without entropy = -95.66895126 energy(sigma->0) = -95.65430867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4556683E+01 (-0.4545858E+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 = 837.24848999
-Hartree energ DENC = -2632.80157336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76650035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02689473
eigenvalues EBANDS = -737.16879987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20367016 eV
energy without entropy = -100.23056489 energy(sigma->0) = -100.21263507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9090385E-01 (-0.9087487E-01)
number of electron 50.0000092 magnetization
augmentation part 2.6699974 magnetization
Broyden mixing:
rms(total) = 0.22136E+01 rms(broyden)= 0.22126E+01
rms(prec ) = 0.27261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2632.80157336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76650035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657879
eigenvalues EBANDS = -737.25938777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29457401 eV
energy without entropy = -100.32115280 energy(sigma->0) = -100.30343360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8631599E+01 (-0.3101696E+01)
number of electron 50.0000074 magnetization
augmentation part 2.1056821 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2735.83576700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53659267
PAW double counting = 3092.90259173 -3031.31087646
entropy T*S EENTRO = 0.02363752
eigenvalues EBANDS = -630.86279485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66297519 eV
energy without entropy = -91.68661271 energy(sigma->0) = -91.67085437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8098367E+00 (-0.1813464E+00)
number of electron 50.0000072 magnetization
augmentation part 2.0185911 magnetization
Broyden mixing:
rms(total) = 0.48435E+00 rms(broyden)= 0.48428E+00
rms(prec ) = 0.59075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
1.1452 1.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2761.72281582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60928793
PAW double counting = 4700.46733903 -4638.97864186
entropy T*S EENTRO = 0.02231080
eigenvalues EBANDS = -606.13425977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85313850 eV
energy without entropy = -90.87544930 energy(sigma->0) = -90.86057543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3804679E+00 (-0.5568876E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0423965 magnetization
Broyden mixing:
rms(total) = 0.16945E+00 rms(broyden)= 0.16944E+00
rms(prec ) = 0.23009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1986 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2776.43851038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83667853
PAW double counting = 5399.66279588 -5338.17189868
entropy T*S EENTRO = 0.02230957
eigenvalues EBANDS = -592.26768673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47267063 eV
energy without entropy = -90.49498020 energy(sigma->0) = -90.48010715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8558493E-01 (-0.1353196E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0454534 magnetization
Broyden mixing:
rms(total) = 0.42906E-01 rms(broyden)= 0.42883E-01
rms(prec ) = 0.84602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.3999 1.1035 1.1035 1.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2792.43753982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87627221
PAW double counting = 5706.76788244 -5645.33294973
entropy T*S EENTRO = 0.02215710
eigenvalues EBANDS = -577.16654908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38708570 eV
energy without entropy = -90.40924280 energy(sigma->0) = -90.39447140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4866396E-02 (-0.4836741E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0347899 magnetization
Broyden mixing:
rms(total) = 0.32878E-01 rms(broyden)= 0.32863E-01
rms(prec ) = 0.54675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.2389 2.2389 0.9213 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2801.14771845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25097496
PAW double counting = 5745.58421531 -5684.16388374
entropy T*S EENTRO = 0.02185003
eigenvalues EBANDS = -568.81129859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38221930 eV
energy without entropy = -90.40406933 energy(sigma->0) = -90.38950265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3688691E-02 (-0.7616005E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0379782 magnetization
Broyden mixing:
rms(total) = 0.11687E-01 rms(broyden)= 0.11685E-01
rms(prec ) = 0.31199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.6530 2.0759 1.0670 1.0670 1.1896 1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2801.63747190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17575125
PAW double counting = 5689.10847097 -5627.65377578
entropy T*S EENTRO = 0.02192111
eigenvalues EBANDS = -568.28444483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38590799 eV
energy without entropy = -90.40782911 energy(sigma->0) = -90.39321503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2934425E-02 (-0.6274468E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0414078 magnetization
Broyden mixing:
rms(total) = 0.13116E-01 rms(broyden)= 0.13109E-01
rms(prec ) = 0.23650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6441 2.6441 0.9792 1.1463 1.1463 1.0301 1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2804.12717638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25262131
PAW double counting = 5690.06552326 -5628.59984964
entropy T*S EENTRO = 0.02171778
eigenvalues EBANDS = -565.88531993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38884242 eV
energy without entropy = -90.41056019 energy(sigma->0) = -90.39608168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2785329E-02 (-0.1838729E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0394740 magnetization
Broyden mixing:
rms(total) = 0.82354E-02 rms(broyden)= 0.82332E-02
rms(prec ) = 0.15047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
3.3567 2.5226 2.0699 0.9326 1.0773 1.0773 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2805.20675956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25102796
PAW double counting = 5674.17751022 -5612.70906795
entropy T*S EENTRO = 0.02165820
eigenvalues EBANDS = -564.80963781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39162775 eV
energy without entropy = -90.41328595 energy(sigma->0) = -90.39884715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3082026E-02 (-0.1241085E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0382188 magnetization
Broyden mixing:
rms(total) = 0.67661E-02 rms(broyden)= 0.67640E-02
rms(prec ) = 0.99988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
4.2363 2.4605 2.4605 1.1605 1.1605 1.0634 0.8859 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2806.68907626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29350341
PAW double counting = 5686.14439473 -5624.67601351
entropy T*S EENTRO = 0.02156013
eigenvalues EBANDS = -563.37271946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39470977 eV
energy without entropy = -90.41626990 energy(sigma->0) = -90.40189648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1877316E-02 (-0.3391963E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0375556 magnetization
Broyden mixing:
rms(total) = 0.47861E-02 rms(broyden)= 0.47853E-02
rms(prec ) = 0.69678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
5.2292 2.6722 2.3953 1.5290 1.0484 1.0484 1.0851 1.0851 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.17771669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30443416
PAW double counting = 5687.24175778 -5625.77526159
entropy T*S EENTRO = 0.02150918
eigenvalues EBANDS = -562.89495112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39658709 eV
energy without entropy = -90.41809627 energy(sigma->0) = -90.40375682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1409333E-02 (-0.9138239E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0397983 magnetization
Broyden mixing:
rms(total) = 0.39633E-02 rms(broyden)= 0.39584E-02
rms(prec ) = 0.53871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
5.8495 2.7822 2.5616 1.7485 1.0189 1.0189 1.1290 1.1290 0.9949 0.9734
0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.00491425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28330561
PAW double counting = 5679.99272917 -5618.52162003
entropy T*S EENTRO = 0.02153270
eigenvalues EBANDS = -563.05267081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39799642 eV
energy without entropy = -90.41952912 energy(sigma->0) = -90.40517399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5838301E-03 (-0.1446902E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0393576 magnetization
Broyden mixing:
rms(total) = 0.22770E-02 rms(broyden)= 0.22767E-02
rms(prec ) = 0.28947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
6.0814 2.8360 2.2400 2.1228 1.0477 1.0477 1.1502 1.1502 1.0357 1.0357
0.8904 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.10433024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28621370
PAW double counting = 5682.73765867 -5621.26831519
entropy T*S EENTRO = 0.02154483
eigenvalues EBANDS = -562.95499321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39858025 eV
energy without entropy = -90.42012508 energy(sigma->0) = -90.40576186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2646769E-03 (-0.7295845E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0391281 magnetization
Broyden mixing:
rms(total) = 0.65412E-03 rms(broyden)= 0.65245E-03
rms(prec ) = 0.11045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
7.0633 3.5190 2.5455 2.2547 1.0552 1.0552 1.4494 1.1340 1.1340 1.0526
1.0526 0.8995 0.8995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.06477094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28339019
PAW double counting = 5683.42673544 -5621.95720070
entropy T*S EENTRO = 0.02151845
eigenvalues EBANDS = -562.99215855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39884493 eV
energy without entropy = -90.42036337 energy(sigma->0) = -90.40601774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2125837E-03 (-0.2954800E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0389007 magnetization
Broyden mixing:
rms(total) = 0.56139E-03 rms(broyden)= 0.56078E-03
rms(prec ) = 0.76782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9146
7.2478 3.9231 2.5934 2.2013 1.6314 1.0622 1.0622 1.0889 1.0889 1.1163
1.1163 0.9665 0.8865 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.09298365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28487398
PAW double counting = 5685.46738804 -5623.99826933
entropy T*S EENTRO = 0.02150503
eigenvalues EBANDS = -562.96521278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39905751 eV
energy without entropy = -90.42056255 energy(sigma->0) = -90.40622586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4198039E-04 (-0.3090020E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0388804 magnetization
Broyden mixing:
rms(total) = 0.48282E-03 rms(broyden)= 0.48278E-03
rms(prec ) = 0.63198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.4660 4.1698 2.5939 2.5939 1.9087 1.0690 1.0690 1.4224 1.1732 1.1732
1.1134 1.1134 0.9043 0.9043 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.08656956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28462487
PAW double counting = 5685.09953592 -5623.63032467
entropy T*S EENTRO = 0.02151546
eigenvalues EBANDS = -562.97152270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39909949 eV
energy without entropy = -90.42061495 energy(sigma->0) = -90.40627131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.5397525E-04 (-0.1174982E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0389318 magnetization
Broyden mixing:
rms(total) = 0.27101E-03 rms(broyden)= 0.27073E-03
rms(prec ) = 0.35205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
7.7050 4.5333 2.7901 2.7901 2.0965 1.5946 1.0637 1.0637 1.0565 1.0565
1.1044 1.1044 0.9226 0.9226 0.9084 0.8513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.06425470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28381356
PAW double counting = 5683.99825698 -5622.52877406
entropy T*S EENTRO = 0.02152622
eigenvalues EBANDS = -562.99336266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39915347 eV
energy without entropy = -90.42067968 energy(sigma->0) = -90.40632887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4954967E-05 (-0.3063606E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0389318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.24848999
-Hartree energ DENC = -2807.06552042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28391376
PAW double counting = 5684.00871101 -5622.53920520
entropy T*S EENTRO = 0.02151635
eigenvalues EBANDS = -562.99221511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39915842 eV
energy without entropy = -90.42067477 energy(sigma->0) = -90.40633054
--------------------------------------------------------------------------------------------------------
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 -79.7114 2 -79.6947 3 -79.6010 4 -79.6437 5 -93.1353
6 -93.1449 7 -92.9574 8 -92.8415 9 -39.6745 10 -39.6532
11 -39.6319 12 -39.6322 13 -39.5344 14 -39.5803 15 -39.8050
16 -39.8353 17 -39.8690 18 -43.9961
E-fermi : -5.8146 XC(G=0): -2.6751 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1854 2.00000
2 -23.9987 2.00000
3 -23.6545 2.00000
4 -23.3290 2.00000
5 -14.0922 2.00000
6 -13.3408 2.00000
7 -12.6588 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -16.98755 857.61963 -3.38565 10.33909 -168.13671 -600.75194
Hartree 729.82406 1304.42516 772.82809 -28.56061 -97.37683 -427.25944
E(xc) -204.07992 -203.43046 -204.24797 0.19451 -0.18426 -0.32501
Local -1290.79703 -2717.65853 -1361.60475 31.18408 257.01987 1013.56075
n-local 16.74956 16.51785 16.14938 0.23415 -0.33501 -0.28111
augment 7.11940 6.55198 8.04333 -0.77427 0.42144 0.55164
Kinetic 747.26639 725.04957 761.18819 -12.70728 8.66089 14.42557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3720423 -3.3917421 -3.4963270 -0.0903458 0.0693874 -0.0795323
in kB -5.4026096 -5.4341723 -5.6017358 -0.1447499 0.1111709 -0.1274249
external PRESSURE = -5.4795059 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
-----------------------------------------------------------------------------------------------
-.383E+02 0.157E+03 0.519E+02 0.395E+02 -.170E+03 -.581E+02 -.123E+01 0.128E+02 0.618E+01 0.113E-03 -.300E-03 0.547E-03
-.114E+02 -.412E+02 0.125E+03 -.510E+01 0.370E+02 -.135E+03 0.166E+02 0.411E+01 0.104E+02 0.727E-03 0.347E-03 0.225E-03
0.163E+02 0.710E+02 -.163E+03 -.574E+01 -.764E+02 0.179E+03 -.105E+02 0.535E+01 -.167E+02 0.110E-03 -.590E-03 0.602E-03
0.106E+03 -.145E+03 0.520E+02 -.137E+03 0.143E+03 -.729E+02 0.309E+02 0.214E+01 0.209E+02 -.625E-03 0.759E-03 -.190E-03
0.935E+02 0.145E+03 -.826E+00 -.961E+02 -.147E+03 0.581E+00 0.280E+01 0.246E+01 0.269E+00 -.870E-03 -.895E-04 0.122E-02
-.155E+03 0.625E+02 0.314E+02 0.159E+03 -.633E+02 -.314E+02 -.388E+01 0.726E+00 0.167E-01 0.127E-02 -.398E-03 0.181E-03
0.857E+02 -.492E+02 -.139E+03 -.875E+02 0.508E+02 0.142E+03 0.176E+01 -.162E+01 -.234E+01 0.126E-03 0.101E-03 -.514E-03
-.487E+02 -.141E+03 0.456E+02 0.491E+02 0.144E+03 -.458E+02 -.520E+00 -.321E+01 0.113E+00 0.116E-03 0.116E-02 0.805E-04
0.287E+01 0.452E+02 -.221E+02 -.252E+01 -.479E+02 0.235E+02 -.363E+00 0.275E+01 -.151E+01 -.718E-04 -.997E-04 0.106E-03
0.438E+02 0.168E+02 0.264E+02 -.463E+02 -.168E+02 -.282E+02 0.252E+01 -.296E-01 0.188E+01 -.105E-03 -.533E-04 0.994E-04
-.294E+02 0.284E+02 0.350E+02 0.306E+02 -.301E+02 -.373E+02 -.125E+01 0.171E+01 0.236E+01 0.917E-04 -.102E-03 -.218E-04
-.438E+02 -.128E-01 -.270E+02 0.458E+02 0.561E+00 0.291E+02 -.207E+01 -.590E+00 -.223E+01 0.106E-03 -.351E-04 0.743E-04
0.486E+02 -.508E+00 -.180E+02 -.517E+02 0.163E+00 0.184E+02 0.316E+01 0.321E+00 -.336E+00 -.600E-04 -.418E-05 -.453E-05
-.933E+01 -.194E+02 -.446E+02 0.107E+02 0.204E+02 0.471E+02 -.139E+01 -.104E+01 -.261E+01 0.164E-04 0.449E-04 0.311E-04
0.235E+02 -.293E+02 0.218E+02 -.262E+02 0.307E+02 -.228E+02 0.265E+01 -.139E+01 0.975E+00 0.269E-04 0.108E-03 0.358E-04
-.310E+02 -.186E+02 0.276E+02 0.334E+02 0.192E+02 -.297E+02 -.234E+01 -.586E+00 0.201E+01 -.743E-05 0.101E-03 -.696E-05
-.205E+02 -.283E+02 -.252E+02 0.213E+02 0.294E+02 0.280E+02 -.806E+00 -.111E+01 -.274E+01 -.346E-04 0.958E-04 0.304E-04
-.621E+02 -.709E+02 0.588E+01 0.688E+02 0.757E+02 -.680E+01 -.668E+01 -.488E+01 0.985E+00 -.525E-03 -.238E-03 0.819E-04
-----------------------------------------------------------------------------------------------
-.293E+02 -.180E+02 -.177E+02 0.000E+00 0.185E-12 -.737E-13 0.293E+02 0.180E+02 0.177E+02 0.409E-03 0.807E-03 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59185 2.62227 4.90802 -0.029102 0.002292 0.025598
5.29952 4.91389 3.66759 0.060530 -0.083577 0.022168
3.13328 3.56458 6.99933 0.011680 -0.048146 -0.136235
2.61350 6.09268 6.04235 -0.050091 0.014370 0.022504
3.26628 2.39119 5.85122 0.104695 0.090335 0.025999
5.83458 3.48547 4.28311 0.054552 -0.011304 0.005706
2.45396 5.03689 7.30641 -0.020917 0.038822 0.056540
5.60025 6.53226 3.57402 -0.102315 -0.075703 -0.030935
3.43618 1.08949 6.55881 -0.020650 0.075293 -0.052053
2.06656 2.40312 4.96426 0.017858 -0.024360 0.041291
6.42591 2.67994 3.17715 -0.042662 0.040555 0.072163
6.83404 3.77610 5.35968 -0.065399 -0.040844 -0.049352
0.98477 4.87871 7.46539 0.025671 -0.023723 0.011496
3.12258 5.54189 8.54288 -0.033696 0.008298 -0.085016
4.35020 7.19738 3.11761 -0.015110 0.039187 -0.026107
6.71040 6.80763 2.62305 0.045018 0.019627 -0.045699
5.97261 7.06632 4.91834 0.004427 0.017172 0.079502
3.40439 6.64535 5.95134 0.055512 -0.038295 0.062429
-----------------------------------------------------------------------------------
total drift: 0.016452 -0.021962 -0.013765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3991584218 eV
energy without entropy= -90.4206747734 energy(sigma->0) = -90.40633054
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.235 2.971 0.005 4.211
3 1.238 2.967 0.005 4.210
4 1.244 2.947 0.010 4.201
5 0.670 0.951 0.303 1.924
6 0.669 0.954 0.308 1.930
7 0.674 0.958 0.297 1.929
8 0.688 0.982 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.589
User time (sec): 158.833
System time (sec): 0.756
Elapsed time (sec): 159.736
Maximum memory used (kb): 887980.
Average memory used (kb): N/A
Minor page faults: 148382
Major page faults: 0
Voluntary context switches: 2762