iterations/neb0_image05_iter84_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 00:23:41
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 0.471 0.225 0.488- 5 1.64 6 1.66
2 0.530 0.481 0.420- 6 1.62 8 1.69
3 0.327 0.357 0.675- 7 1.63 5 1.67
4 0.345 0.596 0.545- 18 1.01 7 1.70 8 2.02
5 0.333 0.224 0.575- 10 1.49 9 1.50 1 1.64 3 1.67
6 0.589 0.332 0.444- 12 1.49 11 1.49 2 1.62 1 1.66
7 0.288 0.515 0.683- 14 1.49 13 1.49 3 1.63 4 1.70
8 0.503 0.647 0.428- 17 1.48 16 1.49 15 1.62 2 1.69 4 2.02
9 0.326 0.102 0.662- 5 1.50
10 0.215 0.232 0.484- 5 1.49
11 0.651 0.279 0.320- 6 1.49
12 0.686 0.334 0.557- 6 1.49
13 0.142 0.541 0.674- 7 1.49
14 0.356 0.574 0.802- 7 1.49
15 0.398 0.771 0.435- 8 1.62
16 0.533 0.675 0.285- 8 1.49
17 0.598 0.696 0.530- 8 1.48
18 0.318 0.692 0.524- 4 1.01
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)
0.471105370 0.224565850 0.488298380
0.529828950 0.480886830 0.419720030
0.327026900 0.357140380 0.675370420
0.344997930 0.596191340 0.544653480
0.332524800 0.223860650 0.575499000
0.589298500 0.332116670 0.444291390
0.288213240 0.514993190 0.683307520
0.502525740 0.646952200 0.428371840
0.326308660 0.101864970 0.661789650
0.215106910 0.232243740 0.483616140
0.651185380 0.279284990 0.319853200
0.686361320 0.334350820 0.556870300
0.141861540 0.540958670 0.673742660
0.355652460 0.573792810 0.802007760
0.398333640 0.771113320 0.435296220
0.533391430 0.674763300 0.284966570
0.598072720 0.695806050 0.529613770
0.318290610 0.691632150 0.523789650
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)
0.47110537 0.22456585 0.48829838
0.52982895 0.48088683 0.41972003
0.32702690 0.35714038 0.67537042
0.34499793 0.59619134 0.54465348
0.33252480 0.22386065 0.57549900
0.58929850 0.33211667 0.44429139
0.28821324 0.51499319 0.68330752
0.50252574 0.64695220 0.42837184
0.32630866 0.10186497 0.66178965
0.21510691 0.23224374 0.48361614
0.65118538 0.27928499 0.31985320
0.68636132 0.33435082 0.55687030
0.14186154 0.54095867 0.67374266
0.35565246 0.57379281 0.80200776
0.39833364 0.77111332 0.43529622
0.53339143 0.67476330 0.28496657
0.59807272 0.69580605 0.52961377
0.31829061 0.69163215 0.52378965
position of ions in cartesian coordinates (Angst):
4.71105370 2.24565850 4.88298380
5.29828950 4.80886830 4.19720030
3.27026900 3.57140380 6.75370420
3.44997930 5.96191340 5.44653480
3.32524800 2.23860650 5.75499000
5.89298500 3.32116670 4.44291390
2.88213240 5.14993190 6.83307520
5.02525740 6.46952200 4.28371840
3.26308660 1.01864970 6.61789650
2.15106910 2.32243740 4.83616140
6.51185380 2.79284990 3.19853200
6.86361320 3.34350820 5.56870300
1.41861540 5.40958670 6.73742660
3.55652460 5.73792810 8.02007760
3.98333640 7.71113320 4.35296220
5.33391430 6.74763300 2.84966570
5.98072720 6.95806050 5.29613770
3.18290610 6.91632150 5.23789650
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4064 (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) : 0.3731038E+03 (-0.1430543E+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 = 1137.85827126
-Hartree energ DENC = -2930.75753906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63408669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00219702
eigenvalues EBANDS = -267.35806806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.10376585 eV
energy without entropy = 373.10156883 energy(sigma->0) = 373.10303351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3696906E+03 (-0.3574012E+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 = 1137.85827126
-Hartree energ DENC = -2930.75753906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63408669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00490263
eigenvalues EBANDS = -637.05142058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41311894 eV
energy without entropy = 3.40821631 energy(sigma->0) = 3.41148473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9751814E+02 (-0.9717365E+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 = 1137.85827126
-Hartree energ DENC = -2930.75753906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63408669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01177565
eigenvalues EBANDS = -734.57643731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.10502477 eV
energy without entropy = -94.11680042 energy(sigma->0) = -94.10894999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4563262E+01 (-0.4552107E+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 = 1137.85827126
-Hartree energ DENC = -2930.75753906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63408669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -739.13952179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.66828673 eV
energy without entropy = -98.67988490 energy(sigma->0) = -98.67215279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9936967E-01 (-0.9932597E-01)
number of electron 50.0000007 magnetization
augmentation part 2.6589094 magnetization
Broyden mixing:
rms(total) = 0.21808E+01 rms(broyden)= 0.21798E+01
rms(prec ) = 0.26819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -2930.75753906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63408669
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159786
eigenvalues EBANDS = -739.23889116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.76765641 eV
energy without entropy = -98.77925427 energy(sigma->0) = -98.77152236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8277299E+01 (-0.2868714E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1109994 magnetization
Broyden mixing:
rms(total) = 0.11166E+01 rms(broyden)= 0.11162E+01
rms(prec ) = 0.12564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3029.45503738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10955195
PAW double counting = 3058.08090075 -2996.40627910
entropy T*S EENTRO = 0.01343655
eigenvalues EBANDS = -637.32635272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49035750 eV
energy without entropy = -90.50379405 energy(sigma->0) = -90.49483635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8627834E+00 (-0.1802335E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0254507 magnetization
Broyden mixing:
rms(total) = 0.46756E+00 rms(broyden)= 0.46749E+00
rms(prec ) = 0.57626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
1.1340 1.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3055.29446084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17812167
PAW double counting = 4595.91500249 -4534.34347332
entropy T*S EENTRO = 0.01247218
eigenvalues EBANDS = -612.58865869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62757405 eV
energy without entropy = -89.64004623 energy(sigma->0) = -89.63173144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3880243E+00 (-0.6209482E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0463836 magnetization
Broyden mixing:
rms(total) = 0.15531E+00 rms(broyden)= 0.15529E+00
rms(prec ) = 0.21912E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
2.1475 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3070.21789211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40227187
PAW double counting = 5282.72078273 -5221.14386878
entropy T*S EENTRO = 0.01178878
eigenvalues EBANDS = -598.50605468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23954973 eV
energy without entropy = -89.25133851 energy(sigma->0) = -89.24347932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8331858E-01 (-0.1232444E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0504151 magnetization
Broyden mixing:
rms(total) = 0.44472E-01 rms(broyden)= 0.44451E-01
rms(prec ) = 0.92820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
2.3652 1.1481 1.1481 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3085.29162599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32888716
PAW double counting = 5536.38537453 -5474.85242558
entropy T*S EENTRO = 0.01182863
eigenvalues EBANDS = -584.23169236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15623115 eV
energy without entropy = -89.16805978 energy(sigma->0) = -89.16017403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1193702E-01 (-0.4860247E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0385478 magnetization
Broyden mixing:
rms(total) = 0.33501E-01 rms(broyden)= 0.33488E-01
rms(prec ) = 0.60901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
2.3518 2.3518 0.9017 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3094.27611451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70692429
PAW double counting = 5589.11832068 -5527.60406288
entropy T*S EENTRO = 0.01199393
eigenvalues EBANDS = -575.59477810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14429413 eV
energy without entropy = -89.15628805 energy(sigma->0) = -89.14829210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1401537E-02 (-0.9768791E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0434638 magnetization
Broyden mixing:
rms(total) = 0.11776E-01 rms(broyden)= 0.11772E-01
rms(prec ) = 0.33118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
2.7321 2.2154 0.9591 1.1528 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3096.25513680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66497050
PAW double counting = 5525.91404835 -5464.36056532
entropy T*S EENTRO = 0.01198149
eigenvalues EBANDS = -573.61441634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14569566 eV
energy without entropy = -89.15767715 energy(sigma->0) = -89.14968949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2278450E-02 (-0.3450289E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0445371 magnetization
Broyden mixing:
rms(total) = 0.12098E-01 rms(broyden)= 0.12096E-01
rms(prec ) = 0.23659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5979
2.7321 2.7321 0.9387 1.2715 1.2715 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3098.86743183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73923535
PAW double counting = 5527.78121843 -5466.21965024
entropy T*S EENTRO = 0.01198433
eigenvalues EBANDS = -571.08675262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.14797411 eV
energy without entropy = -89.15995844 energy(sigma->0) = -89.15196889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.5491067E-02 (-0.1803975E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0434757 magnetization
Broyden mixing:
rms(total) = 0.64602E-02 rms(broyden)= 0.64584E-02
rms(prec ) = 0.12572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
3.9671 2.3324 2.3324 0.9252 1.0758 1.0758 1.0495 1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3100.39565834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74113636
PAW double counting = 5518.52006956 -5456.95217705
entropy T*S EENTRO = 0.01202017
eigenvalues EBANDS = -569.57227834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15346518 eV
energy without entropy = -89.16548535 energy(sigma->0) = -89.15747190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2634858E-02 (-0.7777396E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0425467 magnetization
Broyden mixing:
rms(total) = 0.44925E-02 rms(broyden)= 0.44915E-02
rms(prec ) = 0.79524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7892
4.7263 2.5558 2.3375 1.1879 1.1879 0.9041 1.0829 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.56931942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77597889
PAW double counting = 5528.62285556 -5467.05605724
entropy T*S EENTRO = 0.01202137
eigenvalues EBANDS = -568.43500166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15610004 eV
energy without entropy = -89.16812141 energy(sigma->0) = -89.16010716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.3088516E-02 (-0.6772018E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0424020 magnetization
Broyden mixing:
rms(total) = 0.32167E-02 rms(broyden)= 0.32148E-02
rms(prec ) = 0.50049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
5.6104 2.6588 2.1729 1.6644 1.0629 1.0629 1.1135 1.1135 0.9028 0.7383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.80132808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76900519
PAW double counting = 5525.48464972 -5463.91950162
entropy T*S EENTRO = 0.01201528
eigenvalues EBANDS = -568.19745151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.15918855 eV
energy without entropy = -89.17120384 energy(sigma->0) = -89.16319365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9791528E-03 (-0.9438173E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0427775 magnetization
Broyden mixing:
rms(total) = 0.23222E-02 rms(broyden)= 0.23219E-02
rms(prec ) = 0.35876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9043
6.2107 2.9238 2.3458 2.0622 0.9269 1.0274 1.0274 1.1369 1.1369 1.0742
1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.76605032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76208157
PAW double counting = 5524.73586047 -5463.16985622
entropy T*S EENTRO = 0.01201621
eigenvalues EBANDS = -568.22764187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16016771 eV
energy without entropy = -89.17218392 energy(sigma->0) = -89.16417311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1046521E-02 (-0.1925346E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0431832 magnetization
Broyden mixing:
rms(total) = 0.11155E-02 rms(broyden)= 0.11136E-02
rms(prec ) = 0.17930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
6.7154 3.1255 2.2900 2.2900 1.6953 1.0359 1.0359 1.1192 1.1192 0.9809
0.9809 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.77014606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75849034
PAW double counting = 5525.83858926 -5464.27245232
entropy T*S EENTRO = 0.01201961
eigenvalues EBANDS = -568.22113752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16121423 eV
energy without entropy = -89.17323384 energy(sigma->0) = -89.16522076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4334981E-03 (-0.4569840E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0429722 magnetization
Broyden mixing:
rms(total) = 0.70951E-03 rms(broyden)= 0.70922E-03
rms(prec ) = 0.10165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.1618 3.6668 2.6129 2.1652 1.5122 1.0548 1.0548 0.9268 0.9268 1.1108
1.1108 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.76324798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75859225
PAW double counting = 5526.67058065 -5465.10495897
entropy T*S EENTRO = 0.01201804
eigenvalues EBANDS = -568.22805418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16164773 eV
energy without entropy = -89.17366577 energy(sigma->0) = -89.16565374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1057979E-03 (-0.1289735E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0429728 magnetization
Broyden mixing:
rms(total) = 0.41408E-03 rms(broyden)= 0.41388E-03
rms(prec ) = 0.59203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.2590 3.9854 2.5533 2.1574 1.6976 1.6976 1.0565 1.0565 1.1417 1.1417
1.1659 0.9579 0.9579 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.76523122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75832309
PAW double counting = 5526.72737437 -5465.16156708
entropy T*S EENTRO = 0.01201618
eigenvalues EBANDS = -568.22609133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16175352 eV
energy without entropy = -89.17376971 energy(sigma->0) = -89.16575892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.9267286E-04 (-0.1668962E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0429722 magnetization
Broyden mixing:
rms(total) = 0.46595E-03 rms(broyden)= 0.46567E-03
rms(prec ) = 0.61093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.5510 4.5596 2.6486 2.6486 1.9464 1.0630 1.0630 1.4267 1.0535 1.0535
1.1111 1.1111 0.8951 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.75315539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75794465
PAW double counting = 5526.45176005 -5464.88587327
entropy T*S EENTRO = 0.01201568
eigenvalues EBANDS = -568.23796037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16184620 eV
energy without entropy = -89.17386188 energy(sigma->0) = -89.16585142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2323220E-04 (-0.3214079E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0429346 magnetization
Broyden mixing:
rms(total) = 0.35724E-03 rms(broyden)= 0.35720E-03
rms(prec ) = 0.45755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9903
7.6871 4.7238 2.7817 2.6200 2.0107 1.5662 1.1646 1.1646 1.0379 1.0379
1.1131 1.1131 0.9259 0.9259 0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.75408813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75814693
PAW double counting = 5526.55927497 -5464.99344808
entropy T*S EENTRO = 0.01201653
eigenvalues EBANDS = -568.23719410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16186943 eV
energy without entropy = -89.17388595 energy(sigma->0) = -89.16587494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6634287E-05 (-0.3376670E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0429346 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.85827126
-Hartree energ DENC = -3101.75821189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75835615
PAW double counting = 5526.59604553 -5465.03028702
entropy T*S EENTRO = 0.01201716
eigenvalues EBANDS = -568.23321845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16187606 eV
energy without entropy = -89.17389323 energy(sigma->0) = -89.16588178
--------------------------------------------------------------------------------------------------------
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 -79.5559 2 -79.0618 3 -80.0817 4 -80.8065 5 -93.2834
6 -92.7941 7 -93.7199 8 -92.7796 9 -39.8205 10 -39.7085
11 -39.3920 12 -39.3107 13 -40.1943 14 -40.2007 15 -38.7403
16 -38.9093 17 -39.3266 18 -44.0748
E-fermi : -5.0855 XC(G=0): -2.5888 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1712 2.00000
2 -24.2180 2.00000
3 -23.6341 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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--------------------------------------------------------------------------------------------------------
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
13.657 -16.732 -0.048 -0.022 0.014 0.060 0.028 -0.018
-16.732 20.529 0.061 0.028 -0.018 -0.077 -0.036 0.023
-0.048 0.061 -10.235 0.015 -0.042 12.640 -0.020 0.056
-0.022 0.028 0.015 -10.227 0.061 -0.020 12.629 -0.081
0.014 -0.018 -0.042 0.061 -10.307 0.056 -0.081 12.737
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0.028 -0.036 -0.020 12.629 -0.081 0.027 -15.514 0.109
-0.018 0.023 0.056 -0.081 12.737 -0.075 0.109 -15.659
total augmentation occupancy for first ion, spin component: 1
2.999 0.567 0.168 0.078 -0.048 0.068 0.031 -0.019
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0.168 0.157 2.283 -0.032 0.080 0.295 -0.022 0.057
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-0.019 -0.009 0.057 -0.082 0.395 0.016 -0.023 0.072
------------------------ 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 6.92223 1358.05138 -227.11749 -90.11486 -122.10597 -699.61785
Hartree 768.39921 1726.41650 606.93056 -51.96984 -75.59241 -482.04124
E(xc) -204.27190 -203.24627 -204.51656 -0.02811 -0.28742 -0.69375
Local -1361.03886 -3627.56553 -975.46064 136.64969 191.33235 1164.64992
n-local 13.15864 15.32707 15.51383 -2.45448 0.89974 2.34954
augment 8.07085 5.84107 8.15953 0.72268 0.24598 0.41132
Kinetic 759.29574 713.21927 766.42180 8.23772 5.54053 14.02221
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9310379 -4.4234619 -2.5359040 1.0427888 0.0328054 -0.9198478
in kB -3.0938652 -7.0871703 -4.0629679 1.6707325 0.0525600 -1.4737592
external PRESSURE = -4.7480011 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
-----------------------------------------------------------------------------------------------
-.524E+02 0.201E+03 0.693E+02 0.582E+02 -.220E+03 -.784E+02 -.600E+01 0.196E+02 0.922E+01 0.347E-03 -.157E-02 -.752E-03
-.961E+02 -.348E+02 0.134E+03 0.902E+02 0.370E+02 -.142E+03 0.587E+01 -.236E+01 0.745E+01 -.328E-03 0.445E-03 -.708E-03
0.619E+02 0.716E+02 -.190E+03 -.546E+02 -.799E+02 0.207E+03 -.729E+01 0.826E+01 -.172E+02 -.702E-04 -.335E-03 0.675E-03
0.962E+02 -.106E+03 0.495E+01 -.868E+02 0.889E+02 -.171E+02 -.973E+01 0.171E+02 0.125E+02 0.104E-04 -.124E-03 -.618E-03
0.116E+03 0.145E+03 -.152E+02 -.118E+03 -.148E+03 0.137E+02 0.222E+01 0.241E+01 0.144E+01 0.467E-03 -.881E-04 -.301E-03
-.172E+03 0.660E+02 0.504E+02 0.176E+03 -.658E+02 -.502E+02 -.370E+01 -.228E+00 -.123E+00 -.529E-03 -.276E-04 -.223E-03
0.103E+03 -.795E+02 -.142E+03 -.105E+03 0.805E+02 0.145E+03 0.227E+01 -.900E+00 -.318E+01 0.840E-04 0.328E-04 -.163E-03
-.545E+02 -.150E+03 0.681E+02 0.632E+02 0.157E+03 -.715E+02 -.875E+01 -.623E+01 0.310E+01 0.742E-05 -.404E-03 -.138E-03
0.112E+02 0.415E+02 -.275E+02 -.112E+02 -.439E+02 0.292E+02 0.132E+00 0.258E+01 -.181E+01 0.261E-05 -.128E-03 0.154E-04
0.460E+02 0.154E+02 0.272E+02 -.484E+02 -.152E+02 -.291E+02 0.246E+01 -.171E+00 0.195E+01 -.902E-04 -.310E-04 -.104E-03
-.319E+02 0.204E+02 0.412E+02 0.332E+02 -.215E+02 -.439E+02 -.133E+01 0.112E+01 0.266E+01 0.779E-04 -.132E-03 -.142E-03
-.472E+02 0.685E+01 -.282E+02 0.493E+02 -.676E+01 0.306E+02 -.204E+01 -.396E-01 -.239E+01 0.122E-03 -.488E-04 0.621E-04
0.518E+02 -.131E+02 -.122E+02 -.550E+02 0.136E+02 0.122E+02 0.314E+01 -.558E+00 0.253E+00 -.134E-03 0.173E-04 0.181E-04
-.898E+01 -.231E+02 -.486E+02 0.104E+02 0.243E+02 0.512E+02 -.150E+01 -.127E+01 -.258E+01 0.496E-04 0.795E-04 0.141E-03
0.109E+02 -.447E+02 0.174E+02 -.116E+02 0.465E+02 -.179E+02 0.103E+01 -.195E+01 0.230E+00 0.340E-04 0.943E-04 -.398E-04
-.132E+02 -.230E+02 0.459E+02 0.140E+02 0.236E+02 -.489E+02 -.591E+00 -.563E+00 0.292E+01 0.668E-04 0.577E-04 -.869E-04
-.390E+02 -.303E+02 -.218E+02 0.413E+02 0.315E+02 0.241E+02 -.204E+01 -.107E+01 -.218E+01 0.255E-04 0.939E-04 -.165E-04
0.430E+02 -.925E+02 0.132E+02 -.449E+02 0.985E+02 -.145E+02 0.179E+01 -.648E+01 0.154E+01 0.477E-04 -.218E-03 0.502E-04
-----------------------------------------------------------------------------------------------
0.241E+02 -.293E+02 -.138E+02 -.355E-13 -.568E-13 -.249E-13 -.241E+02 0.293E+02 0.138E+02 0.191E-03 -.229E-02 -.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71105 2.24566 4.88298 -0.217699 0.009229 0.065010
5.29829 4.80887 4.19720 -0.071229 -0.111451 -0.080652
3.27027 3.57140 6.75370 -0.007775 -0.012279 -0.090271
3.44998 5.96191 5.44653 -0.395436 0.139888 0.329097
3.32525 2.23861 5.75499 -0.067598 0.049092 -0.063856
5.89298 3.32117 4.44291 0.063804 0.049459 0.055258
2.88213 5.14993 6.83308 -0.000500 0.111291 -0.158188
5.02526 6.46952 4.28372 -0.049513 0.209910 -0.251024
3.26309 1.01865 6.61790 0.073762 0.181577 -0.091109
2.15107 2.32244 4.83616 0.043619 -0.052436 0.026752
6.51185 2.79285 3.19853 -0.038897 -0.006811 -0.015006
6.86361 3.34351 5.56870 0.141703 0.048688 0.032386
1.41862 5.40959 6.73743 -0.005592 -0.116714 0.247772
3.55652 5.73793 8.02008 -0.106993 -0.047047 0.011815
3.98334 7.71113 4.35296 0.328915 -0.201707 -0.277885
5.33391 6.74763 2.84967 0.186998 0.084845 -0.073185
5.98073 6.95806 5.29614 0.257684 0.123433 0.078259
3.18291 6.91632 5.23790 -0.135254 -0.458968 0.254828
-----------------------------------------------------------------------------------
total drift: 0.002162 -0.004366 0.015721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1618760633 eV
energy without entropy= -89.1738932256 energy(sigma->0) = -89.16588178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.005 4.210
2 1.233 2.980 0.004 4.217
3 1.236 2.969 0.005 4.210
4 1.250 2.951 0.008 4.209
5 0.672 0.947 0.297 1.916
6 0.670 0.959 0.314 1.943
7 0.678 0.948 0.283 1.909
8 0.660 0.900 0.233 1.793
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.149 0.000 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.136 0.006 0.000 0.142
--------------------------------------------------
tot 9.14 15.63 1.15 25.92
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.028
User time (sec): 158.736
System time (sec): 1.292
Elapsed time (sec): 160.310
Maximum memory used (kb): 884028.
Average memory used (kb): N/A
Minor page faults: 135636
Major page faults: 0
Voluntary context switches: 4432