./iterations/neb0_image08_iter65_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 2024.09.29 23:30:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.488- 5 1.64 6 1.65
2 0.556 0.458 0.402- 6 1.64 8 1.64
3 0.331 0.355 0.674- 7 1.64 5 1.65
4 0.366 0.587 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.332 0.102 0.667- 5 1.48
10 0.217 0.225 0.486- 5 1.49
11 0.663 0.243 0.324- 6 1.48
12 0.697 0.318 0.558- 6 1.49
13 0.151 0.538 0.665- 7 1.48
14 0.355 0.574 0.799- 7 1.49
15 0.333 0.836 0.415- 18 0.75
16 0.474 0.683 0.332- 8 1.48
17 0.606 0.670 0.540- 8 1.49
18 0.319 0.818 0.487- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471657730 0.216218040 0.488069270
0.556298680 0.458409390 0.401940500
0.331378520 0.355057030 0.674176030
0.366354520 0.586813810 0.544038210
0.334354960 0.221001160 0.577905910
0.601827610 0.306833050 0.443729690
0.297983070 0.515671730 0.674782950
0.503179500 0.604731290 0.453942540
0.331591260 0.102070750 0.666665800
0.217390130 0.224660740 0.485697600
0.662675620 0.243463470 0.324289830
0.696534330 0.317912440 0.558053780
0.151477050 0.537833750 0.665019530
0.355357220 0.573851920 0.798874090
0.333187600 0.836493250 0.415491840
0.474026650 0.683419460 0.332237850
0.605912340 0.670329790 0.539600480
0.318899330 0.817746910 0.486542110
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)
0.47165773 0.21621804 0.48806927
0.55629868 0.45840939 0.40194050
0.33137852 0.35505703 0.67417603
0.36635452 0.58681381 0.54403821
0.33435496 0.22100116 0.57790591
0.60182761 0.30683305 0.44372969
0.29798307 0.51567173 0.67478295
0.50317950 0.60473129 0.45394254
0.33159126 0.10207075 0.66666580
0.21739013 0.22466074 0.48569760
0.66267562 0.24346347 0.32428983
0.69653433 0.31791244 0.55805378
0.15147705 0.53783375 0.66501953
0.35535722 0.57385192 0.79887409
0.33318760 0.83649325 0.41549184
0.47402665 0.68341946 0.33223785
0.60591234 0.67032979 0.53960048
0.31889933 0.81774691 0.48654211
position of ions in cartesian coordinates (Angst):
4.71657730 2.16218040 4.88069270
5.56298680 4.58409390 4.01940500
3.31378520 3.55057030 6.74176030
3.66354520 5.86813810 5.44038210
3.34354960 2.21001160 5.77905910
6.01827610 3.06833050 4.43729690
2.97983070 5.15671730 6.74782950
5.03179500 6.04731290 4.53942540
3.31591260 1.02070750 6.66665800
2.17390130 2.24660740 4.85697600
6.62675620 2.43463470 3.24289830
6.96534330 3.17912440 5.58053780
1.51477050 5.37833750 6.65019530
3.55357220 5.73851920 7.98874090
3.33187600 8.36493250 4.15491840
4.74026650 6.83419460 3.32237850
6.05912340 6.70329790 5.39600480
3.18899330 8.17746910 4.86542110
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3765911E+03 (-0.1428366E+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 = 1105.09731591
-Hartree energ DENC = -2895.23415899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26157968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00652416
eigenvalues EBANDS = -266.26500340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.59107535 eV
energy without entropy = 376.58455119 energy(sigma->0) = 376.58890063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3727257E+03 (-0.3590652E+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 = 1105.09731591
-Hartree energ DENC = -2895.23415899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26157968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00495170
eigenvalues EBANDS = -638.98911582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86539047 eV
energy without entropy = 3.86043877 energy(sigma->0) = 3.86373991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1006547E+03 (-0.1003251E+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 = 1105.09731591
-Hartree energ DENC = -2895.23415899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26157968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01534671
eigenvalues EBANDS = -739.65423964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.78933834 eV
energy without entropy = -96.80468505 energy(sigma->0) = -96.79445391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4344073E+01 (-0.4334259E+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 = 1105.09731591
-Hartree energ DENC = -2895.23415899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26157968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02030465
eigenvalues EBANDS = -744.00327028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13341104 eV
energy without entropy = -101.15371569 energy(sigma->0) = -101.14017926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8477388E-01 (-0.8473692E-01)
number of electron 49.9999877 magnetization
augmentation part 2.6983303 magnetization
Broyden mixing:
rms(total) = 0.22755E+01 rms(broyden)= 0.22746E+01
rms(prec ) = 0.27775E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -2895.23415899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26157968
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988891
eigenvalues EBANDS = -744.08762843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21818492 eV
energy without entropy = -101.23807384 energy(sigma->0) = -101.22481456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644404E+01 (-0.3082698E+01)
number of electron 49.9999893 magnetization
augmentation part 2.1310883 magnetization
Broyden mixing:
rms(total) = 0.11930E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -2997.26284976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06622619
PAW double counting = 3165.29680373 -3103.68987692
entropy T*S EENTRO = 0.01862389
eigenvalues EBANDS = -638.73517492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57378068 eV
energy without entropy = -92.59240457 energy(sigma->0) = -92.57998864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8746072E+00 (-0.1689394E+00)
number of electron 49.9999894 magnetization
augmentation part 2.0444551 magnetization
Broyden mixing:
rms(total) = 0.48135E+00 rms(broyden)= 0.48128E+00
rms(prec ) = 0.58604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1116 1.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3024.08658743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24721600
PAW double counting = 4899.62615317 -4838.14883522
entropy T*S EENTRO = 0.01632448
eigenvalues EBANDS = -613.08591160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69917349 eV
energy without entropy = -91.71549797 energy(sigma->0) = -91.70461498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810387E+00 (-0.5578147E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0637888 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16271E+00
rms(prec ) = 0.22279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.1903 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3039.98396920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54878829
PAW double counting = 5676.15717405 -5614.69170801
entropy T*S EENTRO = 0.01482915
eigenvalues EBANDS = -598.09571617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31813479 eV
energy without entropy = -91.33296394 energy(sigma->0) = -91.32307784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8418035E-01 (-0.1295523E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0659172 magnetization
Broyden mixing:
rms(total) = 0.42663E-01 rms(broyden)= 0.42640E-01
rms(prec ) = 0.86973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
2.4737 1.0962 1.0962 1.7250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3055.89413872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54582663
PAW double counting = 5980.85558034 -5919.44400225
entropy T*S EENTRO = 0.01478091
eigenvalues EBANDS = -583.04446845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23395444 eV
energy without entropy = -91.24873535 energy(sigma->0) = -91.23888141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9601937E-02 (-0.4829248E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0549873 magnetization
Broyden mixing:
rms(total) = 0.31172E-01 rms(broyden)= 0.31159E-01
rms(prec ) = 0.54142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.5101 2.5101 0.9482 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3066.37689276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95527139
PAW double counting = 5995.82272296 -5934.42657473
entropy T*S EENTRO = 0.01514039
eigenvalues EBANDS = -572.94648687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22435250 eV
energy without entropy = -91.23949290 energy(sigma->0) = -91.22939930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4990530E-02 (-0.1529492E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0631910 magnetization
Broyden mixing:
rms(total) = 0.16802E-01 rms(broyden)= 0.16794E-01
rms(prec ) = 0.31272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
2.8363 2.0204 2.0204 0.9373 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3067.44665345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83794656
PAW double counting = 5900.70272870 -5839.25529581
entropy T*S EENTRO = 0.01506776
eigenvalues EBANDS = -571.81560390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22934303 eV
energy without entropy = -91.24441079 energy(sigma->0) = -91.23436562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2834315E-02 (-0.3309787E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0639136 magnetization
Broyden mixing:
rms(total) = 0.13596E-01 rms(broyden)= 0.13595E-01
rms(prec ) = 0.21334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
3.7272 2.6105 1.9785 0.9645 1.0651 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3070.44997563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93998442
PAW double counting = 5925.06065639 -5863.61051277
entropy T*S EENTRO = 0.01502260
eigenvalues EBANDS = -568.91981947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23217735 eV
energy without entropy = -91.24719995 energy(sigma->0) = -91.23718488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3965657E-02 (-0.2675454E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0596255 magnetization
Broyden mixing:
rms(total) = 0.52286E-02 rms(broyden)= 0.52213E-02
rms(prec ) = 0.92948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
4.4071 2.5335 2.1996 1.3497 0.9820 0.9950 1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.25065323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96979335
PAW double counting = 5932.52970692 -5871.08497048
entropy T*S EENTRO = 0.01509542
eigenvalues EBANDS = -567.14758210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23614300 eV
energy without entropy = -91.25123843 energy(sigma->0) = -91.24117481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2928285E-02 (-0.4961718E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0596740 magnetization
Broyden mixing:
rms(total) = 0.39514E-02 rms(broyden)= 0.39504E-02
rms(prec ) = 0.61018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
5.7840 2.7330 2.4394 1.6731 0.9170 1.0758 1.0758 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.77693808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97602172
PAW double counting = 5937.63927514 -5876.19434892
entropy T*S EENTRO = 0.01511524
eigenvalues EBANDS = -566.63066350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23907129 eV
energy without entropy = -91.25418653 energy(sigma->0) = -91.24410970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2207703E-02 (-0.1902860E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0596422 magnetization
Broyden mixing:
rms(total) = 0.31853E-02 rms(broyden)= 0.31852E-02
rms(prec ) = 0.43675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
6.3580 2.7955 2.3376 2.0834 1.1759 1.1759 0.9589 0.9589 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.98960273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97697895
PAW double counting = 5937.01226632 -5875.56883098
entropy T*S EENTRO = 0.01510583
eigenvalues EBANDS = -566.41966348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24127899 eV
energy without entropy = -91.25638482 energy(sigma->0) = -91.24631427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1122342E-02 (-0.3427119E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0611223 magnetization
Broyden mixing:
rms(total) = 0.23554E-02 rms(broyden)= 0.23532E-02
rms(prec ) = 0.30592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
6.8123 3.1375 2.5263 2.0209 1.1213 1.1213 0.9306 0.9306 1.1472 1.1516
1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.74004194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95899054
PAW double counting = 5927.71686601 -5866.26994722
entropy T*S EENTRO = 0.01507624
eigenvalues EBANDS = -566.65581207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24240133 eV
energy without entropy = -91.25747757 energy(sigma->0) = -91.24742675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2411620E-03 (-0.3368709E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0608962 magnetization
Broyden mixing:
rms(total) = 0.15116E-02 rms(broyden)= 0.15115E-02
rms(prec ) = 0.19275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0704
7.2184 3.6213 2.6035 2.2223 1.7305 1.2486 1.2486 1.1384 1.1384 0.9244
0.9244 0.8267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.78906047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96167008
PAW double counting = 5930.05715737 -5868.61125584
entropy T*S EENTRO = 0.01509482
eigenvalues EBANDS = -566.60871557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24264250 eV
energy without entropy = -91.25773732 energy(sigma->0) = -91.24767410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2607629E-03 (-0.6734650E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0604698 magnetization
Broyden mixing:
rms(total) = 0.91943E-03 rms(broyden)= 0.91864E-03
rms(prec ) = 0.11817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0425
7.4188 4.1711 2.5795 2.4417 1.8322 1.1287 1.1287 1.0496 1.0496 0.9338
0.9338 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.78565693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96223046
PAW double counting = 5931.30761095 -5869.86207756
entropy T*S EENTRO = 0.01510506
eigenvalues EBANDS = -566.61258234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24290326 eV
energy without entropy = -91.25800831 energy(sigma->0) = -91.24793828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3546609E-04 (-0.6868738E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0604952 magnetization
Broyden mixing:
rms(total) = 0.43015E-03 rms(broyden)= 0.43000E-03
rms(prec ) = 0.54924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
7.5628 4.2321 2.6446 2.4293 1.8812 1.1102 1.1102 1.1483 1.1483 1.0649
1.0649 0.9336 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.76765242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96141408
PAW double counting = 5931.03390924 -5869.58832463
entropy T*S EENTRO = 0.01509268
eigenvalues EBANDS = -566.62984479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24293873 eV
energy without entropy = -91.25803141 energy(sigma->0) = -91.24796962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3570861E-04 (-0.1485591E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0604942 magnetization
Broyden mixing:
rms(total) = 0.47936E-03 rms(broyden)= 0.47890E-03
rms(prec ) = 0.61201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.7477 4.5012 2.6280 2.6280 1.7092 1.7092 0.9700 0.9700 1.1407 1.1407
1.1214 1.1214 0.9357 0.9357 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.76799199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96161576
PAW double counting = 5931.29742672 -5869.85189591
entropy T*S EENTRO = 0.01508714
eigenvalues EBANDS = -566.62968326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24297443 eV
energy without entropy = -91.25806157 energy(sigma->0) = -91.24800348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2013083E-04 (-0.3063485E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0604963 magnetization
Broyden mixing:
rms(total) = 0.43845E-03 rms(broyden)= 0.43843E-03
rms(prec ) = 0.55336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0046
7.9342 4.7878 2.8567 2.4831 2.0444 2.0444 0.9534 0.9534 1.1496 1.1496
1.0896 1.0896 0.9409 0.9409 0.8283 0.8283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.76878966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96167321
PAW double counting = 5931.63911876 -5870.19366109
entropy T*S EENTRO = 0.01508972
eigenvalues EBANDS = -566.62889261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24299457 eV
energy without entropy = -91.25808429 energy(sigma->0) = -91.24802447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5847058E-05 (-0.1300943E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0604963 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1105.09731591
-Hartree energ DENC = -3072.77440440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96200406
PAW double counting = 5931.94880684 -5870.50343244
entropy T*S EENTRO = 0.01509274
eigenvalues EBANDS = -566.62353432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24300041 eV
energy without entropy = -91.25809315 energy(sigma->0) = -91.24803132
--------------------------------------------------------------------------------------------------------
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 -79.6918 2 -79.7031 3 -79.7193 4 -79.7026 5 -93.1420
6 -93.1169 7 -93.1283 8 -93.1336 9 -39.6924 10 -39.6570
11 -39.7096 12 -39.6488 13 -39.7048 14 -39.7065 15 -40.3621
16 -39.7162 17 -39.6760 18 -40.3850
E-fermi : -5.7414 XC(G=0): -2.5794 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3377 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.057 0.028 -0.005 -0.072 -0.036 0.007
-0.045 0.057 -10.252 0.011 -0.037 12.664 -0.015 0.050
-0.022 0.028 0.011 -10.254 0.062 -0.015 12.667 -0.083
0.004 -0.005 -0.037 0.062 -10.344 0.050 -0.083 12.787
0.056 -0.072 12.664 -0.015 0.050 -15.564 0.020 -0.067
0.028 -0.036 -0.015 12.667 -0.083 0.020 -15.567 0.112
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total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.156 0.076 -0.016 0.063 0.031 -0.006
0.572 0.140 0.146 0.072 -0.013 0.029 0.014 -0.003
0.156 0.146 2.268 -0.026 0.073 0.282 -0.016 0.051
0.076 0.072 -0.026 2.293 -0.120 -0.016 0.288 -0.085
-0.016 -0.013 0.073 -0.120 2.454 0.051 -0.085 0.409
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0.031 0.014 -0.016 0.288 -0.085 -0.005 0.042 -0.024
-0.006 -0.003 0.051 -0.085 0.409 0.015 -0.024 0.076
------------------------ 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 66.77327 1264.16029 -225.83839 -77.52943 -47.82946 -722.55085
Hartree 781.93924 1712.74548 578.09071 -57.81362 -35.93496 -469.87100
E(xc) -204.77518 -204.15915 -204.83849 -0.08559 -0.05731 -0.61914
Local -1429.80157 -3537.85459 -936.37985 134.32402 81.67925 1168.71856
n-local 15.21825 14.71426 15.17918 0.08887 0.25632 0.45865
augment 7.62255 6.96699 7.81925 0.02709 0.00107 0.78164
Kinetic 753.01444 734.55807 755.62088 0.36757 1.36030 23.00781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4759425 -1.3355888 -2.8136586 -0.6210941 -0.5247969 -0.0743253
in kB -3.9668989 -2.1398502 -4.5079800 -0.9951029 -0.8408177 -0.1190822
external PRESSURE = -3.5382430 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.195E+03 0.660E+02 0.380E+02 -.213E+03 -.752E+02 -.156E+01 0.183E+02 0.914E+01 0.284E-04 0.545E-03 0.490E-03
-.117E+03 -.431E+02 0.170E+03 0.118E+03 0.444E+02 -.188E+03 -.135E+01 -.123E+01 0.189E+02 0.215E-03 0.188E-03 -.213E-03
0.664E+02 0.637E+02 -.192E+03 -.604E+02 -.696E+02 0.211E+03 -.600E+01 0.567E+01 -.184E+02 0.165E-03 -.151E-03 0.738E-03
0.971E+02 -.153E+03 0.134E+02 -.110E+03 0.164E+03 -.218E+02 0.131E+02 -.103E+02 0.816E+01 0.765E-03 -.264E-03 0.546E-03
0.118E+03 0.140E+03 -.175E+02 -.121E+03 -.142E+03 0.173E+02 0.257E+01 0.224E+01 0.310E+00 -.545E-03 0.803E-03 0.113E-02
-.171E+03 0.769E+02 0.394E+02 0.174E+03 -.773E+02 -.392E+02 -.335E+01 0.301E+00 -.146E+00 0.351E-03 0.951E-03 -.296E-03
0.111E+03 -.851E+02 -.139E+03 -.112E+03 0.866E+02 0.141E+03 0.151E+01 -.149E+01 -.188E+01 -.446E-04 -.139E-02 0.893E-03
-.803E+02 -.153E+03 0.568E+02 0.823E+02 0.156E+03 -.575E+02 -.203E+01 -.285E+01 0.850E+00 0.947E-03 -.429E-03 -.592E-03
0.107E+02 0.412E+02 -.299E+02 -.107E+02 -.438E+02 0.318E+02 0.578E-01 0.257E+01 -.192E+01 -.507E-04 0.190E-04 0.759E-04
0.463E+02 0.149E+02 0.265E+02 -.487E+02 -.149E+02 -.285E+02 0.248E+01 -.697E-01 0.196E+01 -.427E-04 0.228E-04 0.736E-04
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.137E+01 0.261E+01 0.468E-04 0.301E-04 -.638E-04
-.459E+02 0.644E+01 -.294E+02 0.480E+02 -.628E+01 0.319E+02 -.201E+01 -.249E+00 -.242E+01 0.268E-04 0.606E-04 0.226E-04
0.517E+02 -.140E+02 -.105E+02 -.549E+02 0.145E+02 0.103E+02 0.315E+01 -.482E+00 0.220E+00 -.324E-04 -.798E-04 0.111E-03
-.604E+01 -.238E+02 -.490E+02 0.727E+01 0.251E+02 0.517E+02 -.124E+01 -.125E+01 -.267E+01 0.510E-05 -.583E-04 0.566E-04
0.734E+01 -.195E+02 0.306E+02 -.645E+01 0.210E+02 -.355E+02 -.946E+00 -.126E+01 0.484E+01 0.370E-04 0.566E-04 0.196E-04
-.238E-01 -.319E+02 0.435E+02 -.631E+00 0.337E+02 -.463E+02 0.629E+00 -.173E+01 0.269E+01 0.775E-04 0.146E-04 -.529E-04
-.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.136E-04 -.207E-04 -.198E-04
0.171E+02 -.156E+02 -.133E+02 -.183E+02 0.144E+02 0.181E+02 0.101E+01 0.131E+01 -.484E+01 0.372E-04 0.118E-03 -.212E-04
-----------------------------------------------------------------------------------------------
-.258E+01 -.953E+01 -.156E+02 0.533E-13 -.124E-13 0.124E-12 0.258E+01 0.954E+01 0.156E+02 0.200E-02 0.412E-03 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71658 2.16218 4.88069 0.110736 0.043025 -0.017311
5.56299 4.58409 4.01941 -0.003048 0.117326 -0.070741
3.31379 3.55057 6.74176 0.006523 -0.225305 0.032169
3.66355 5.86814 5.44038 0.132073 0.051352 -0.202633
3.34355 2.21001 5.77906 -0.089114 0.036717 0.093346
6.01828 3.06833 4.43730 -0.011059 -0.112854 0.042604
2.97983 5.15672 6.74783 -0.025397 0.038742 0.003807
5.03180 6.04731 4.53943 -0.012665 -0.071529 0.076363
3.31591 1.02071 6.66666 0.011220 -0.010781 -0.001438
2.17390 2.24661 4.85698 0.002322 -0.020654 -0.010302
6.62676 2.43463 3.24290 0.010976 -0.044593 0.012725
6.96534 3.17912 5.58054 0.046222 -0.091289 0.032176
1.51477 5.37834 6.65020 -0.045997 -0.004441 0.017636
3.55357 5.73852 7.98874 -0.002202 -0.026070 0.045561
3.33188 8.36493 4.15492 -0.055537 0.198455 -0.044282
4.74027 6.83419 3.32238 -0.026351 -0.011160 -0.032795
6.05912 6.70330 5.39600 0.057516 -0.011109 -0.020821
3.18899 8.17747 4.86542 -0.106218 0.144167 0.043937
-----------------------------------------------------------------------------------
total drift: 0.010142 0.006157 0.014411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2430004122 eV
energy without entropy= -91.2580931497 energy(sigma->0) = -91.24803132
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.236 2.978 0.005 4.219
3 1.237 2.971 0.005 4.213
4 1.236 2.977 0.005 4.218
5 0.673 0.956 0.304 1.932
6 0.673 0.960 0.308 1.941
7 0.674 0.963 0.311 1.947
8 0.674 0.957 0.305 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 157.561
User time (sec): 156.729
System time (sec): 0.832
Elapsed time (sec): 157.735
Maximum memory used (kb): 888228.
Average memory used (kb): N/A
Minor page faults: 136508
Major page faults: 0
Voluntary context switches: 3709