./iterations/neb0_image05_iter122_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:10:12
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 0.471 0.227 0.488- 5 1.63 6 1.66
2 0.535 0.484 0.431- 6 1.63 8 1.70
3 0.322 0.358 0.669- 7 1.62 5 1.66
4 0.328 0.596 0.535- 18 0.98 7 1.69 8 2.17
5 0.331 0.224 0.572- 9 1.49 10 1.50 1 1.63 3 1.66
6 0.593 0.333 0.449- 12 1.49 11 1.49 2 1.63 1 1.66
7 0.284 0.515 0.678- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.509 0.651 0.428- 16 1.50 17 1.50 15 1.56 2 1.70 4 2.17
9 0.329 0.104 0.661- 5 1.49
10 0.213 0.225 0.479- 5 1.50
11 0.650 0.278 0.323- 6 1.49
12 0.695 0.329 0.557- 6 1.49
13 0.138 0.534 0.689- 7 1.48
14 0.360 0.578 0.789- 7 1.48
15 0.415 0.775 0.445- 8 1.56
16 0.524 0.674 0.281- 8 1.50
17 0.613 0.697 0.527- 8 1.50
18 0.300 0.690 0.529- 4 0.98
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)
0.471379510 0.227332380 0.488479020
0.534604740 0.483692370 0.431405920
0.322459730 0.358017450 0.669495190
0.327710370 0.595628570 0.535277890
0.330936140 0.224289440 0.571940590
0.593286910 0.333052870 0.449144460
0.284403050 0.515392500 0.678084840
0.508721770 0.651311690 0.428459670
0.329331280 0.104173620 0.660602070
0.212804910 0.225078160 0.478855180
0.649990980 0.277785460 0.323306940
0.695098960 0.328723890 0.557400060
0.137862930 0.534177490 0.688584820
0.360046870 0.577715480 0.789127410
0.414673160 0.774779880 0.444531100
0.523530130 0.674178270 0.281288760
0.612963870 0.697309720 0.526550110
0.300280760 0.689878670 0.528523970
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)
0.47137951 0.22733238 0.48847902
0.53460474 0.48369237 0.43140592
0.32245973 0.35801745 0.66949519
0.32771037 0.59562857 0.53527789
0.33093614 0.22428944 0.57194059
0.59328691 0.33305287 0.44914446
0.28440305 0.51539250 0.67808484
0.50872177 0.65131169 0.42845967
0.32933128 0.10417362 0.66060207
0.21280491 0.22507816 0.47885518
0.64999098 0.27778546 0.32330694
0.69509896 0.32872389 0.55740006
0.13786293 0.53417749 0.68858482
0.36004687 0.57771548 0.78912741
0.41467316 0.77477988 0.44453110
0.52353013 0.67417827 0.28128876
0.61296387 0.69730972 0.52655011
0.30028076 0.68987867 0.52852397
position of ions in cartesian coordinates (Angst):
4.71379510 2.27332380 4.88479020
5.34604740 4.83692370 4.31405920
3.22459730 3.58017450 6.69495190
3.27710370 5.95628570 5.35277890
3.30936140 2.24289440 5.71940590
5.93286910 3.33052870 4.49144460
2.84403050 5.15392500 6.78084840
5.08721770 6.51311690 4.28459670
3.29331280 1.04173620 6.60602070
2.12804910 2.25078160 4.78855180
6.49990980 2.77785460 3.23306940
6.95098960 3.28723890 5.57400060
1.37862930 5.34177490 6.88584820
3.60046870 5.77715480 7.89127410
4.14673160 7.74779880 4.44531100
5.23530130 6.74178270 2.81288760
6.12963870 6.97309720 5.26550110
3.00280760 6.89878670 5.28523970
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3721760E+03 (-0.1430044E+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 = 1117.74313337
-Hartree energ DENC = -2911.57836997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45109611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00033962
eigenvalues EBANDS = -267.16430402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.17603386 eV
energy without entropy = 372.17637348 energy(sigma->0) = 372.17614707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3673682E+03 (-0.3549180E+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 = 1117.74313337
-Hartree energ DENC = -2911.57836997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45109611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00340070
eigenvalues EBANDS = -634.53623821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.80784000 eV
energy without entropy = 4.80443930 energy(sigma->0) = 4.80670643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9885458E+02 (-0.9847293E+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 = 1117.74313337
-Hartree energ DENC = -2911.57836997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45109611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01186760
eigenvalues EBANDS = -733.39928842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.04674331 eV
energy without entropy = -94.05861092 energy(sigma->0) = -94.05069918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4815640E+01 (-0.4802360E+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 = 1117.74313337
-Hartree energ DENC = -2911.57836997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45109611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159734
eigenvalues EBANDS = -738.21465828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.86238344 eV
energy without entropy = -98.87398078 energy(sigma->0) = -98.86624922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1025780E+00 (-0.1025205E+00)
number of electron 50.0000006 magnetization
augmentation part 2.6611214 magnetization
Broyden mixing:
rms(total) = 0.21872E+01 rms(broyden)= 0.21862E+01
rms(prec ) = 0.26918E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -2911.57836997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45109611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159710
eigenvalues EBANDS = -738.31723609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.96496148 eV
energy without entropy = -98.97655859 energy(sigma->0) = -98.96882719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8366437E+01 (-0.2885969E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1121816 magnetization
Broyden mixing:
rms(total) = 0.11225E+01 rms(broyden)= 0.11222E+01
rms(prec ) = 0.12628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3010.68549027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96948343
PAW double counting = 3057.57601087 -2995.91021937
entropy T*S EENTRO = 0.01753369
eigenvalues EBANDS = -635.94412746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59852454 eV
energy without entropy = -90.61605823 energy(sigma->0) = -90.60436911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8706283E+00 (-0.1788631E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0255069 magnetization
Broyden mixing:
rms(total) = 0.46936E+00 rms(broyden)= 0.46929E+00
rms(prec ) = 0.57862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
1.1332 1.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3036.70289395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05406883
PAW double counting = 4601.58495844 -4540.02409892
entropy T*S EENTRO = 0.01633396
eigenvalues EBANDS = -611.03454922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72789629 eV
energy without entropy = -89.74423024 energy(sigma->0) = -89.73334094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3912559E+00 (-0.6131366E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0457009 magnetization
Broyden mixing:
rms(total) = 0.15717E+00 rms(broyden)= 0.15716E+00
rms(prec ) = 0.22096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.1555 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3051.58808808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28013350
PAW double counting = 5283.62080109 -5222.05426737
entropy T*S EENTRO = 0.01266710
eigenvalues EBANDS = -596.98617117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33664036 eV
energy without entropy = -89.34930747 energy(sigma->0) = -89.34086273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8352173E-01 (-0.1304134E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0501629 magnetization
Broyden mixing:
rms(total) = 0.44444E-01 rms(broyden)= 0.44420E-01
rms(prec ) = 0.92375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.3798 1.1490 1.1490 1.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3066.65150794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21363902
PAW double counting = 5535.92305777 -5474.40015916
entropy T*S EENTRO = 0.01268544
eigenvalues EBANDS = -582.72911833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25311863 eV
energy without entropy = -89.26580408 energy(sigma->0) = -89.25734711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1131606E-01 (-0.4753096E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0387531 magnetization
Broyden mixing:
rms(total) = 0.32882E-01 rms(broyden)= 0.32869E-01
rms(prec ) = 0.59790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
2.3713 2.3713 0.9122 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3075.74601923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59475316
PAW double counting = 5588.51342795 -5527.00831684
entropy T*S EENTRO = 0.01375896
eigenvalues EBANDS = -573.98769113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24180258 eV
energy without entropy = -89.25556154 energy(sigma->0) = -89.24638890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2041663E-02 (-0.9163934E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0431941 magnetization
Broyden mixing:
rms(total) = 0.11937E-01 rms(broyden)= 0.11933E-01
rms(prec ) = 0.32734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
2.7421 2.1743 0.9578 1.2158 1.1752 1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3077.59866747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54640716
PAW double counting = 5526.55093519 -5465.00629512
entropy T*S EENTRO = 0.01386124
eigenvalues EBANDS = -572.12836981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24384424 eV
energy without entropy = -89.25770548 energy(sigma->0) = -89.24846465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.2444365E-02 (-0.3637341E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0444132 magnetization
Broyden mixing:
rms(total) = 0.11675E-01 rms(broyden)= 0.11673E-01
rms(prec ) = 0.22929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
2.7284 2.7284 0.9523 1.2584 1.2584 1.1240 1.1240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3080.24858798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62396760
PAW double counting = 5529.00034049 -5467.44730058
entropy T*S EENTRO = 0.01402729
eigenvalues EBANDS = -569.56702000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24628860 eV
energy without entropy = -89.26031590 energy(sigma->0) = -89.25096437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.5096638E-02 (-0.1342313E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0437334 magnetization
Broyden mixing:
rms(total) = 0.64259E-02 rms(broyden)= 0.64246E-02
rms(prec ) = 0.12603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
4.1372 2.5005 2.1615 1.1232 1.1232 0.9215 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3081.60120579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61876355
PAW double counting = 5516.59487297 -5455.03558723
entropy T*S EENTRO = 0.01458982
eigenvalues EBANDS = -568.22110313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25138524 eV
energy without entropy = -89.26597506 energy(sigma->0) = -89.25624852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2774598E-02 (-0.9836113E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0424745 magnetization
Broyden mixing:
rms(total) = 0.45296E-02 rms(broyden)= 0.45280E-02
rms(prec ) = 0.78449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7819
4.8024 2.5728 2.3088 1.1663 1.1663 0.9057 1.0790 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3082.85438000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65512406
PAW double counting = 5526.93334832 -5465.37576663
entropy T*S EENTRO = 0.01481665
eigenvalues EBANDS = -567.00558680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25415984 eV
energy without entropy = -89.26897649 energy(sigma->0) = -89.25909872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2572150E-02 (-0.3960686E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0424030 magnetization
Broyden mixing:
rms(total) = 0.25985E-02 rms(broyden)= 0.25976E-02
rms(prec ) = 0.45709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
5.7018 2.6778 2.2655 1.6443 1.0944 1.0944 1.1008 1.1008 0.9052 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.07902226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65204064
PAW double counting = 5526.05802955 -5464.50173089
entropy T*S EENTRO = 0.01481591
eigenvalues EBANDS = -566.77914951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25673199 eV
energy without entropy = -89.27154791 energy(sigma->0) = -89.26167063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1522137E-02 (-0.2003254E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0430528 magnetization
Broyden mixing:
rms(total) = 0.24384E-02 rms(broyden)= 0.24376E-02
rms(prec ) = 0.35623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9443
6.3773 3.0551 2.4572 2.0815 1.1471 1.1471 0.9329 1.0222 1.0222 1.0723
1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.04973040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64253942
PAW double counting = 5524.33167486 -5462.77463568
entropy T*S EENTRO = 0.01482291
eigenvalues EBANDS = -566.80120981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25825413 eV
energy without entropy = -89.27307704 energy(sigma->0) = -89.26319510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.8862254E-03 (-0.1360687E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0430968 magnetization
Broyden mixing:
rms(total) = 0.94341E-03 rms(broyden)= 0.94228E-03
rms(prec ) = 0.15120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
6.6888 3.0938 2.3054 2.3054 1.4589 1.0632 1.0632 1.1222 1.1222 0.8600
0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.07873895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64098565
PAW double counting = 5525.64043095 -5464.08382382
entropy T*S EENTRO = 0.01492540
eigenvalues EBANDS = -566.77120415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25914035 eV
energy without entropy = -89.27406575 energy(sigma->0) = -89.26411549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3054241E-03 (-0.3333035E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0429653 magnetization
Broyden mixing:
rms(total) = 0.76353E-03 rms(broyden)= 0.76323E-03
rms(prec ) = 0.10984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
7.2104 3.6616 2.5828 2.2148 1.6377 1.0629 1.0629 1.1368 1.1368 0.9108
0.9108 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.04280009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63985798
PAW double counting = 5526.13117756 -5464.57448880
entropy T*S EENTRO = 0.01493490
eigenvalues EBANDS = -566.80641190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25944578 eV
energy without entropy = -89.27438068 energy(sigma->0) = -89.26442408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1464783E-03 (-0.1482564E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0429442 magnetization
Broyden mixing:
rms(total) = 0.38922E-03 rms(broyden)= 0.38906E-03
rms(prec ) = 0.56280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
7.3973 4.0190 2.5590 2.2024 1.7036 1.7036 1.0706 1.0706 1.1634 1.1634
1.1463 0.9292 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.04379755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63990268
PAW double counting = 5526.35561100 -5464.79883825
entropy T*S EENTRO = 0.01492726
eigenvalues EBANDS = -566.80568197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25959226 eV
energy without entropy = -89.27451952 energy(sigma->0) = -89.26456801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.7499307E-04 (-0.1648379E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0430179 magnetization
Broyden mixing:
rms(total) = 0.53448E-03 rms(broyden)= 0.53410E-03
rms(prec ) = 0.69510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0351
7.6748 4.6131 2.6954 2.6954 1.9702 1.5918 1.0872 1.0872 1.1118 1.1118
1.0890 1.0890 0.9187 0.9187 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.03350144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63934618
PAW double counting = 5525.90597353 -5464.34912382
entropy T*S EENTRO = 0.01491627
eigenvalues EBANDS = -566.81556253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25966725 eV
energy without entropy = -89.27458351 energy(sigma->0) = -89.26463934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2840069E-04 (-0.4669728E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0429661 magnetization
Broyden mixing:
rms(total) = 0.30365E-03 rms(broyden)= 0.30359E-03
rms(prec ) = 0.39091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
7.8084 4.6845 2.8210 2.4930 1.9056 1.7628 1.0917 1.0917 1.1246 1.1246
0.9062 0.9062 0.9596 0.9596 0.9980 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.03824045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63981460
PAW double counting = 5526.10685439 -5464.55012733
entropy T*S EENTRO = 0.01493540
eigenvalues EBANDS = -566.81121681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25969565 eV
energy without entropy = -89.27463105 energy(sigma->0) = -89.26467412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2416821E-05 (-0.2504202E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0429661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74313337
-Hartree energ DENC = -3083.04111867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63992960
PAW double counting = 5526.16092780 -5464.60422746
entropy T*S EENTRO = 0.01494399
eigenvalues EBANDS = -566.80843790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25969807 eV
energy without entropy = -89.27464205 energy(sigma->0) = -89.26467940
--------------------------------------------------------------------------------------------------------
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 -79.4872 2 -79.0909 3 -80.0497 4 -80.8006 5 -93.2246
6 -92.8144 7 -93.6043 8 -92.7981 9 -39.7225 10 -39.6830
11 -39.3266 12 -39.3574 13 -40.1196 14 -40.1165 15 -38.8275
16 -39.0775 17 -39.2040 18 -44.5401
E-fermi : -5.1568 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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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
13.646 -16.718 -0.046 -0.023 0.014 0.058 0.030 -0.018
-16.718 20.511 0.058 0.030 -0.018 -0.073 -0.038 0.023
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-0.023 0.030 0.013 -10.207 0.057 -0.018 12.602 -0.076
0.014 -0.018 -0.043 0.057 -10.299 0.058 -0.076 12.725
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total augmentation occupancy for first ion, spin component: 1
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0.160 0.150 2.281 -0.030 0.081 0.293 -0.019 0.059
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-0.020 -0.009 0.059 -0.077 0.403 0.017 -0.022 0.074
------------------------ 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 94.71848 1352.30706 -329.28447 -97.06819 -115.88869 -658.63215
Hartree 844.28660 1710.38737 528.36376 -54.26268 -77.97150 -461.13827
E(xc) -204.18101 -203.17069 -204.50748 -0.02068 -0.19856 -0.60888
Local -1526.24751 -3602.69304 -795.92833 144.61845 189.11201 1103.69169
n-local 13.55913 15.83001 14.76703 -2.79324 1.00833 2.63623
augment 8.06339 5.66834 8.31432 0.83569 0.09673 0.34585
Kinetic 759.76248 709.65798 768.31826 9.38490 3.76944 12.26639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5053794 -4.4799250 -2.4238466 0.6942527 -0.0722466 -1.4391353
in kB -4.0140621 -7.1776343 -3.8834321 1.1123160 -0.1157519 -2.3057499
external PRESSURE = -5.0250428 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
-----------------------------------------------------------------------------------------------
-.537E+02 0.198E+03 0.713E+02 0.595E+02 -.217E+03 -.809E+02 -.591E+01 0.188E+02 0.962E+01 -.244E-04 -.141E-02 -.695E-03
-.104E+03 -.429E+02 0.110E+03 0.976E+02 0.454E+02 -.114E+03 0.592E+01 -.227E+01 0.391E+01 -.287E-03 0.100E-02 -.567E-03
0.658E+02 0.708E+02 -.187E+03 -.592E+02 -.789E+02 0.204E+03 -.665E+01 0.810E+01 -.170E+02 -.177E-03 0.148E-03 0.242E-03
0.108E+03 -.103E+03 0.417E+02 -.967E+02 0.820E+02 -.612E+02 -.114E+02 0.205E+02 0.196E+02 -.118E-03 0.848E-03 -.537E-03
0.117E+03 0.148E+03 -.104E+02 -.118E+03 -.150E+03 0.959E+01 0.143E+01 0.246E+01 0.746E+00 0.320E-03 -.797E-04 -.212E-03
-.173E+03 0.639E+02 0.478E+02 0.177E+03 -.645E+02 -.482E+02 -.387E+01 0.616E+00 0.319E+00 -.385E-03 -.323E-03 -.197E-03
0.966E+02 -.801E+02 -.144E+03 -.988E+02 0.811E+02 0.148E+03 0.211E+01 -.102E+01 -.340E+01 0.529E-04 0.188E-03 -.284E-04
-.536E+02 -.145E+03 0.610E+02 0.606E+02 0.152E+03 -.646E+02 -.671E+01 -.749E+01 0.365E+01 -.230E-03 0.626E-03 -.308E-03
0.992E+01 0.418E+02 -.284E+02 -.994E+01 -.442E+02 0.302E+02 0.144E-01 0.255E+01 -.187E+01 0.830E-05 -.181E-03 -.989E-05
0.447E+02 0.168E+02 0.273E+02 -.469E+02 -.168E+02 -.291E+02 0.242E+01 -.618E-03 0.192E+01 -.370E-04 -.491E-04 -.990E-04
-.308E+02 0.206E+02 0.418E+02 0.320E+02 -.216E+02 -.446E+02 -.120E+01 0.122E+01 0.268E+01 0.416E-04 -.144E-03 -.137E-03
-.465E+02 0.838E+01 -.270E+02 0.487E+02 -.842E+01 0.294E+02 -.216E+01 0.104E+00 -.229E+01 0.107E-03 -.318E-04 0.408E-04
0.508E+02 -.117E+02 -.174E+02 -.541E+02 0.121E+02 0.177E+02 0.320E+01 -.383E+00 -.215E+00 -.474E-04 0.846E-04 0.251E-04
-.116E+02 -.243E+02 -.483E+02 0.133E+02 0.257E+02 0.508E+02 -.168E+01 -.136E+01 -.244E+01 0.234E-04 0.147E-03 0.103E-03
0.772E+01 -.447E+02 0.120E+02 -.889E+01 0.467E+02 -.120E+02 0.123E+01 -.216E+01 -.811E-01 0.132E-05 0.973E-04 -.584E-04
-.928E+01 -.210E+02 0.466E+02 0.983E+01 0.214E+02 -.495E+02 -.231E+00 -.496E+00 0.297E+01 0.669E-05 0.168E-03 -.801E-04
-.380E+02 -.286E+02 -.205E+02 0.401E+02 0.295E+02 0.222E+02 -.205E+01 -.935E+00 -.198E+01 -.437E-04 0.162E-03 -.496E-04
0.438E+02 -.979E+02 0.640E+01 -.460E+02 0.105E+03 -.720E+01 0.207E+01 -.764E+01 0.798E+00 0.621E-04 0.676E-04 -.557E-04
-----------------------------------------------------------------------------------------------
0.235E+02 -.305E+02 -.170E+02 0.711E-13 0.128E-12 -.178E-13 -.235E+02 0.305E+02 0.170E+02 -.725E-03 0.132E-02 -.262E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71380 2.27332 4.88479 -0.067936 0.076324 0.026152
5.34605 4.83692 4.31406 -0.127549 0.147496 -0.054908
3.22460 3.58017 6.69495 -0.003323 -0.009253 -0.083921
3.27710 5.95629 5.35278 -0.163961 -0.119994 0.159527
3.30936 2.24289 5.71941 -0.043366 -0.122246 -0.064036
5.93287 3.33053 4.49144 -0.182969 -0.021408 -0.084348
2.84403 5.15392 6.78085 -0.120046 0.045959 0.125515
5.08722 6.51312 4.28460 0.272217 0.011627 0.035470
3.29331 1.04174 6.60602 -0.004981 0.116853 -0.067287
2.12805 2.25078 4.78855 0.216037 0.003827 0.113457
6.49991 2.77785 3.23307 0.016116 0.147344 -0.079316
6.95099 3.28724 5.57400 0.033577 0.063434 0.089148
1.37863 5.34177 6.88585 -0.129398 0.019770 0.115526
3.60047 5.77715 7.89127 0.007935 -0.022892 0.106736
4.14673 7.74780 4.44531 0.055423 -0.127073 -0.077329
5.23530 6.74178 2.81289 0.321526 -0.079979 -0.012533
6.12964 6.97310 5.26550 0.024662 -0.016677 -0.247531
3.00281 6.89879 5.28524 -0.103964 -0.113113 -0.000322
-----------------------------------------------------------------------------------
total drift: -0.006789 0.033012 0.009620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2596980667 eV
energy without entropy= -89.2746420522 energy(sigma->0) = -89.26467940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.211
2 1.231 2.974 0.004 4.209
3 1.236 2.976 0.005 4.217
4 1.251 2.946 0.010 4.207
5 0.672 0.950 0.301 1.923
6 0.668 0.953 0.310 1.931
7 0.678 0.962 0.292 1.933
8 0.663 0.896 0.214 1.773
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.15 15.64 1.14 25.93
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): 159.681
User time (sec): 158.845
System time (sec): 0.836
Elapsed time (sec): 159.852
Maximum memory used (kb): 894148.
Average memory used (kb): N/A
Minor page faults: 163256
Major page faults: 0
Voluntary context switches: 2862