iterations/neb0_image08_iter189_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 05:18:30
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 0.228 0.493- 6 1.64 5 1.64
2 0.590 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.568 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.329- 6 1.48
12 0.708 0.290 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.363 0.568 0.794- 7 1.49
15 0.314 0.898 0.470- 18 0.75
16 0.471 0.662 0.323- 8 1.48
17 0.605 0.685 0.528- 8 1.49
18 0.272 0.838 0.453- 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)
0.471121700 0.227799190 0.493258220
0.589627430 0.457785190 0.413034330
0.313568880 0.348012040 0.679331460
0.377286550 0.568266610 0.538120270
0.329971300 0.220358520 0.576583050
0.612078870 0.299332180 0.450041360
0.300595960 0.512116480 0.671728360
0.512634250 0.597705620 0.449842960
0.331108640 0.097384990 0.659360550
0.218348060 0.221297650 0.477930060
0.663584620 0.231267370 0.328624310
0.708097890 0.290419300 0.563460350
0.157194730 0.550091680 0.661938840
0.363413630 0.567940120 0.794238760
0.314330170 0.898166760 0.469860690
0.470660300 0.661553990 0.323015300
0.604664890 0.684750450 0.527611960
0.271798400 0.838269730 0.453076950
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)
0.47112170 0.22779919 0.49325822
0.58962743 0.45778519 0.41303433
0.31356888 0.34801204 0.67933146
0.37728655 0.56826661 0.53812027
0.32997130 0.22035852 0.57658305
0.61207887 0.29933218 0.45004136
0.30059596 0.51211648 0.67172836
0.51263425 0.59770562 0.44984296
0.33110864 0.09738499 0.65936055
0.21834806 0.22129765 0.47793006
0.66358462 0.23126737 0.32862431
0.70809789 0.29041930 0.56346035
0.15719473 0.55009168 0.66193884
0.36341363 0.56794012 0.79423876
0.31433017 0.89816676 0.46986069
0.47066030 0.66155399 0.32301530
0.60466489 0.68475045 0.52761196
0.27179840 0.83826973 0.45307695
position of ions in cartesian coordinates (Angst):
4.71121700 2.27799190 4.93258220
5.89627430 4.57785190 4.13034330
3.13568880 3.48012040 6.79331460
3.77286550 5.68266610 5.38120270
3.29971300 2.20358520 5.76583050
6.12078870 2.99332180 4.50041360
3.00595960 5.12116480 6.71728360
5.12634250 5.97705620 4.49842960
3.31108640 0.97384990 6.59360550
2.18348060 2.21297650 4.77930060
6.63584620 2.31267370 3.28624310
7.08097890 2.90419300 5.63460350
1.57194730 5.50091680 6.61938840
3.63413630 5.67940120 7.94238760
3.14330170 8.98166760 4.69860690
4.70660300 6.61553990 3.23015300
6.04664890 6.84750450 5.27611960
2.71798400 8.38269730 4.53076950
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4057 (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) : 0.3743782E+03 (-0.1428370E+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 = 1074.81716426
-Hartree energ DENC = -2865.48354618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09517647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00850471
eigenvalues EBANDS = -267.78387509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37824217 eV
energy without entropy = 374.36973746 energy(sigma->0) = 374.37540726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707857E+03 (-0.3585244E+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 = 1074.81716426
-Hartree energ DENC = -2865.48354618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09517647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00173822
eigenvalues EBANDS = -638.56277363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59257713 eV
energy without entropy = 3.59083891 energy(sigma->0) = 3.59199773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002705E+03 (-0.9996661E+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 = 1074.81716426
-Hartree energ DENC = -2865.48354618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09517647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444824
eigenvalues EBANDS = -738.84597485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67791405 eV
energy without entropy = -96.69236230 energy(sigma->0) = -96.68273014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4594142E+01 (-0.4581919E+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 = 1074.81716426
-Hartree energ DENC = -2865.48354618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09517647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01799490
eigenvalues EBANDS = -743.44366373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27205627 eV
energy without entropy = -101.29005118 energy(sigma->0) = -101.27805458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9016965E-01 (-0.9011443E-01)
number of electron 50.0000092 magnetization
augmentation part 2.7038868 magnetization
Broyden mixing:
rms(total) = 0.22767E+01 rms(broyden)= 0.22758E+01
rms(prec ) = 0.27796E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -2865.48354618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09517647
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01764776
eigenvalues EBANDS = -743.53348623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36222592 eV
energy without entropy = -101.37987368 energy(sigma->0) = -101.36810851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8699062E+01 (-0.3093084E+01)
number of electron 50.0000081 magnetization
augmentation part 2.1363121 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -2967.61252935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94596670
PAW double counting = 3165.87511861 -3104.27547577
entropy T*S EENTRO = 0.02044268
eigenvalues EBANDS = -638.06900213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66316380 eV
energy without entropy = -92.68360648 energy(sigma->0) = -92.66997803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8729667E+00 (-0.1732610E+00)
number of electron 50.0000080 magnetization
augmentation part 2.0495610 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1164 1.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -2994.31875034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14866926
PAW double counting = 4898.21370570 -4836.74678699
entropy T*S EENTRO = 0.01724705
eigenvalues EBANDS = -612.55659721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79019708 eV
energy without entropy = -91.80744412 energy(sigma->0) = -91.79594609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3753567E+00 (-0.5439177E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0683357 magnetization
Broyden mixing:
rms(total) = 0.16178E+00 rms(broyden)= 0.16176E+00
rms(prec ) = 0.22022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1929 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3009.91898843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45452357
PAW double counting = 5675.15170897 -5613.69803453
entropy T*S EENTRO = 0.01499511
eigenvalues EBANDS = -597.87136052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41484037 eV
energy without entropy = -91.42983548 energy(sigma->0) = -91.41983874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8004694E-01 (-0.1312718E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0708840 magnetization
Broyden mixing:
rms(total) = 0.41969E-01 rms(broyden)= 0.41948E-01
rms(prec ) = 0.84288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
2.4345 1.0999 1.0999 1.6721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3025.53338418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45282524
PAW double counting = 5975.83062973 -5914.43013149
entropy T*S EENTRO = 0.01486670
eigenvalues EBANDS = -583.12191489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33479342 eV
energy without entropy = -91.34966012 energy(sigma->0) = -91.33974899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8021729E-02 (-0.4428235E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0602211 magnetization
Broyden mixing:
rms(total) = 0.30126E-01 rms(broyden)= 0.30114E-01
rms(prec ) = 0.52481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
2.5005 2.5005 0.9529 1.1671 1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3035.37091367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84281572
PAW double counting = 5990.89491584 -5929.50984889
entropy T*S EENTRO = 0.01529636
eigenvalues EBANDS = -573.65135252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32677169 eV
energy without entropy = -91.34206805 energy(sigma->0) = -91.33187048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4743489E-02 (-0.1306647E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0674497 magnetization
Broyden mixing:
rms(total) = 0.14303E-01 rms(broyden)= 0.14295E-01
rms(prec ) = 0.29205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
2.8222 1.9617 1.9617 0.9479 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3036.56053309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74768660
PAW double counting = 5908.75624602 -5847.32381171
entropy T*S EENTRO = 0.01525035
eigenvalues EBANDS = -572.41866881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33151518 eV
energy without entropy = -91.34676553 energy(sigma->0) = -91.33659863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3003787E-02 (-0.2763810E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0676057 magnetization
Broyden mixing:
rms(total) = 0.10387E-01 rms(broyden)= 0.10386E-01
rms(prec ) = 0.18542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
3.5930 2.4764 2.1438 1.1595 1.1595 0.9507 0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3039.51448013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85141114
PAW double counting = 5930.15987136 -5868.72598289
entropy T*S EENTRO = 0.01525304
eigenvalues EBANDS = -569.57290695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33451897 eV
energy without entropy = -91.34977201 energy(sigma->0) = -91.33960332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3435232E-02 (-0.1635644E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0651107 magnetization
Broyden mixing:
rms(total) = 0.44677E-02 rms(broyden)= 0.44641E-02
rms(prec ) = 0.88383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
3.9939 2.3403 2.3403 1.4758 0.9471 1.1176 1.1802 1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.17672317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87064114
PAW double counting = 5929.98452311 -5868.55182552
entropy T*S EENTRO = 0.01531382
eigenvalues EBANDS = -567.93219905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33795420 eV
energy without entropy = -91.35326803 energy(sigma->0) = -91.34305881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3579312E-02 (-0.9283128E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0659657 magnetization
Broyden mixing:
rms(total) = 0.38857E-02 rms(broyden)= 0.38832E-02
rms(prec ) = 0.60291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
5.3639 2.6456 2.3134 1.5855 1.0915 1.0915 0.9183 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.56989073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86241960
PAW double counting = 5931.30427864 -5869.87062213
entropy T*S EENTRO = 0.01533060
eigenvalues EBANDS = -567.53536495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34153352 eV
energy without entropy = -91.35686411 energy(sigma->0) = -91.34664371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8511702E-03 (-0.2079145E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0650804 magnetization
Broyden mixing:
rms(total) = 0.31555E-02 rms(broyden)= 0.31547E-02
rms(prec ) = 0.46544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
5.7394 2.7152 2.1453 1.9177 1.1395 1.1395 0.9445 0.9445 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.81339886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87110119
PAW double counting = 5934.76946168 -5873.33848689
entropy T*S EENTRO = 0.01533859
eigenvalues EBANDS = -567.29871585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34238469 eV
energy without entropy = -91.35772327 energy(sigma->0) = -91.34749755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9186131E-03 (-0.2123891E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0654092 magnetization
Broyden mixing:
rms(total) = 0.12455E-02 rms(broyden)= 0.12431E-02
rms(prec ) = 0.23579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9816
6.7511 3.1357 2.5284 1.9688 1.1642 1.1642 1.1766 0.9550 0.9550 0.9992
0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.75137879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86343094
PAW double counting = 5931.03498369 -5869.60223726
entropy T*S EENTRO = 0.01532081
eigenvalues EBANDS = -567.35573815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34330330 eV
energy without entropy = -91.35862411 energy(sigma->0) = -91.34841023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7960637E-03 (-0.7591557E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0655331 magnetization
Broyden mixing:
rms(total) = 0.12814E-02 rms(broyden)= 0.12813E-02
rms(prec ) = 0.17305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
7.0136 3.4296 2.5416 2.1200 1.7419 1.1493 1.1493 0.9568 0.9568 0.9183
0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.74833132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86204898
PAW double counting = 5931.37659101 -5869.94373216
entropy T*S EENTRO = 0.01531681
eigenvalues EBANDS = -567.35830815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34409936 eV
energy without entropy = -91.35941617 energy(sigma->0) = -91.34920497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2736142E-03 (-0.3228576E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0656768 magnetization
Broyden mixing:
rms(total) = 0.91455E-03 rms(broyden)= 0.91431E-03
rms(prec ) = 0.11711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0671
7.2881 4.1687 2.5746 2.5746 1.7949 1.0135 1.0135 1.1785 1.1785 1.1084
1.1084 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.69190226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85907289
PAW double counting = 5929.83407170 -5868.40053047
entropy T*S EENTRO = 0.01531938
eigenvalues EBANDS = -567.41271968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34437298 eV
energy without entropy = -91.35969235 energy(sigma->0) = -91.34947944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1133972E-03 (-0.2670189E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0654229 magnetization
Broyden mixing:
rms(total) = 0.50780E-03 rms(broyden)= 0.50707E-03
rms(prec ) = 0.66337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
7.6307 4.4654 2.6607 2.4812 1.8264 1.0268 1.0268 1.4014 1.1777 1.1777
1.0335 0.9958 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.70706957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86013119
PAW double counting = 5930.60426140 -5869.17140370
entropy T*S EENTRO = 0.01532376
eigenvalues EBANDS = -567.39804491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34448637 eV
energy without entropy = -91.35981013 energy(sigma->0) = -91.34959429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2038379E-04 (-0.3476650E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0654100 magnetization
Broyden mixing:
rms(total) = 0.32357E-03 rms(broyden)= 0.32353E-03
rms(prec ) = 0.41575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0265
7.7448 4.6194 2.6239 2.6239 1.9339 1.0686 1.0686 1.4650 1.1397 1.1397
1.0877 1.0877 0.9372 0.9372 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.71156352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86053019
PAW double counting = 5930.90515032 -5869.47228878
entropy T*S EENTRO = 0.01532101
eigenvalues EBANDS = -567.39397144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34450676 eV
energy without entropy = -91.35982777 energy(sigma->0) = -91.34961376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1463318E-04 (-0.3490106E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0654083 magnetization
Broyden mixing:
rms(total) = 0.12614E-03 rms(broyden)= 0.12578E-03
rms(prec ) = 0.16769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0226
7.8925 4.8041 2.8739 2.5505 1.8394 1.6965 1.0672 1.0672 1.2916 1.2916
1.1654 1.1654 0.9382 0.9382 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.71111233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86061991
PAW double counting = 5930.90728589 -5869.47444692
entropy T*S EENTRO = 0.01532059
eigenvalues EBANDS = -567.39450399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34452139 eV
energy without entropy = -91.35984198 energy(sigma->0) = -91.34962825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6050042E-05 (-0.9208265E-07)
number of electron 50.0000080 magnetization
augmentation part 2.0654083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.81716426
-Hartree energ DENC = -3041.70957545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86049568
PAW double counting = 5930.77063906 -5869.33779111
entropy T*S EENTRO = 0.01532061
eigenvalues EBANDS = -567.39593169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34452744 eV
energy without entropy = -91.35984805 energy(sigma->0) = -91.34963431
--------------------------------------------------------------------------------------------------------
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 -79.7305 2 -79.7103 3 -79.6983 4 -79.7779 5 -93.1460
6 -93.1425 7 -93.1633 8 -93.1482 9 -39.7097 10 -39.6614
11 -39.6805 12 -39.6347 13 -39.6980 14 -39.7054 15 -40.4404
16 -39.6815 17 -39.6884 18 -40.4421
E-fermi : -5.7139 XC(G=0): -2.6020 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3446 2.00000
2 -23.8152 2.00000
3 -23.8039 2.00000
4 -23.2604 2.00000
5 -14.3240 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.773 -0.031 -0.019 -0.000 0.039 0.024 0.000
-16.773 20.582 0.040 0.025 0.000 -0.050 -0.031 -0.000
-0.031 0.040 -10.248 0.011 -0.038 12.660 -0.015 0.051
-0.019 0.025 0.011 -10.255 0.062 -0.015 12.669 -0.082
-0.000 0.000 -0.038 0.062 -10.363 0.051 -0.082 12.813
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0.024 -0.031 -0.015 12.669 -0.082 0.020 -15.570 0.111
0.000 -0.000 0.051 -0.082 12.813 -0.068 0.111 -15.764
total augmentation occupancy for first ion, spin component: 1
3.023 0.581 0.109 0.067 0.001 0.044 0.027 0.000
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0.001 0.001 0.076 -0.120 2.493 0.052 -0.084 0.429
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0.000 0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 237.57804 1164.99126 -327.75418 -19.33032 -43.95576 -731.45580
Hartree 909.76927 1629.02873 502.90750 -23.63921 -33.55839 -475.28489
E(xc) -204.53992 -204.07595 -204.93039 0.10771 0.00010 -0.60851
Local -1723.16342 -3352.93978 -766.24077 47.03200 77.52038 1183.39277
n-local 14.56482 14.29401 15.40581 -0.70831 0.09894 0.78027
augment 7.58250 7.03944 7.99370 -0.02314 0.00510 0.77093
Kinetic 747.74328 731.81535 762.25181 -3.56531 -0.13685 22.36383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9323754 -2.3138922 -2.8334719 -0.1265712 -0.0264851 -0.0414043
in kB -4.6981855 -3.7072657 -4.5397244 -0.2027895 -0.0424339 -0.0663370
external PRESSURE = -4.3150585 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.177E+03 0.631E+02 0.293E+02 -.190E+03 -.711E+02 0.960E-01 0.127E+02 0.796E+01 0.480E-04 -.276E-03 0.523E-04
-.159E+03 -.517E+02 0.140E+03 0.169E+03 0.550E+02 -.154E+03 -.106E+02 -.332E+01 0.147E+02 0.148E-03 0.189E-03 -.292E-03
0.949E+02 0.641E+02 -.195E+03 -.954E+02 -.712E+02 0.216E+03 0.475E+00 0.713E+01 -.213E+02 -.135E-03 -.508E-04 0.451E-03
0.893E+02 -.147E+03 0.251E+02 -.101E+03 0.152E+03 -.343E+02 0.116E+02 -.542E+01 0.923E+01 -.115E-03 0.270E-03 0.359E-04
0.113E+03 0.142E+03 -.697E+01 -.115E+03 -.144E+03 0.678E+01 0.258E+01 0.233E+01 0.181E+00 -.221E-03 0.102E-03 0.393E-03
-.163E+03 0.896E+02 0.372E+02 0.166E+03 -.911E+02 -.370E+02 -.320E+01 0.150E+01 -.124E+00 0.147E-03 0.307E-03 -.132E-03
0.102E+03 -.985E+02 -.132E+03 -.103E+03 0.100E+03 0.134E+03 0.144E+01 -.183E+01 -.226E+01 0.155E-03 -.104E-03 -.461E-04
-.645E+02 -.159E+03 0.651E+02 0.657E+02 0.162E+03 -.661E+02 -.127E+01 -.310E+01 0.102E+01 -.136E-03 -.158E-03 0.586E-04
0.929E+01 0.424E+02 -.282E+02 -.928E+01 -.451E+02 0.301E+02 -.289E-01 0.267E+01 -.181E+01 -.202E-04 -.559E-04 0.499E-04
0.442E+02 0.149E+02 0.292E+02 -.466E+02 -.149E+02 -.313E+02 0.237E+01 -.154E-01 0.210E+01 -.360E-04 -.813E-05 0.117E-04
-.283E+02 0.266E+02 0.397E+02 0.294E+02 -.281E+02 -.424E+02 -.112E+01 0.147E+01 0.264E+01 0.197E-04 -.243E-04 -.636E-04
-.437E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.319E+02 -.204E+01 0.188E+00 -.240E+01 0.389E-04 0.185E-04 0.461E-04
0.496E+02 -.192E+02 -.988E+01 -.527E+02 0.200E+02 0.964E+01 0.308E+01 -.814E+00 0.202E+00 -.760E-05 0.114E-05 0.488E-04
-.810E+01 -.244E+02 -.484E+02 0.947E+01 0.256E+02 0.511E+02 -.134E+01 -.120E+01 -.264E+01 0.143E-04 0.264E-04 0.427E-04
-.197E+01 -.166E+02 0.191E+01 0.474E+01 0.206E+02 -.812E+00 -.282E+01 -.397E+01 -.111E+01 0.388E-04 -.117E-04 0.266E-04
0.546E+01 -.299E+02 0.451E+02 -.640E+01 0.313E+02 -.480E+02 0.919E+00 -.139E+01 0.278E+01 0.966E-05 0.305E-04 -.343E-04
-.350E+02 -.371E+02 -.168E+02 0.370E+02 0.390E+02 0.185E+02 -.197E+01 -.187E+01 -.165E+01 -.360E-04 0.219E-04 0.102E-04
0.243E+02 0.603E+01 0.122E+02 -.271E+02 -.995E+01 -.133E+02 0.284E+01 0.399E+01 0.112E+01 0.606E-04 0.114E-04 0.301E-04
-----------------------------------------------------------------------------------------------
-.984E+00 -.904E+01 -.861E+01 -.995E-13 -.746E-13 0.426E-13 0.100E+01 0.906E+01 0.862E+01 -.281E-04 0.288E-03 0.689E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71122 2.27799 4.93258 -0.028116 -0.036383 -0.010252
5.89627 4.57785 4.13034 0.013561 -0.060427 -0.008706
3.13569 3.48012 6.79331 0.017786 0.050006 -0.025018
3.77287 5.68267 5.38120 -0.017419 0.070095 -0.030133
3.29971 2.20359 5.76583 0.014319 -0.001256 -0.011532
6.12079 2.99332 4.50041 0.051339 0.012457 -0.007065
3.00596 5.12116 6.71728 -0.030875 -0.027312 0.073260
5.12634 5.97706 4.49843 -0.038309 0.021780 0.003156
3.31109 0.97385 6.59361 -0.018371 -0.040688 0.021085
2.18348 2.21298 4.77930 0.003929 -0.024041 0.002880
6.63585 2.31267 3.28624 -0.015157 -0.012741 -0.003475
7.08098 2.90419 5.63460 0.014080 -0.021469 0.022731
1.57195 5.50092 6.61939 0.000653 0.003053 -0.038101
3.63414 5.67940 7.94239 0.028971 0.002437 0.027364
3.14330 8.98167 4.69861 -0.052973 -0.055004 -0.019890
4.70660 6.61554 3.23015 -0.019131 0.029423 -0.057622
6.04665 6.84750 5.27612 0.033783 0.019509 0.047303
2.71798 8.38270 4.53077 0.041929 0.070563 0.014015
-----------------------------------------------------------------------------------
total drift: 0.019214 0.018517 0.002619
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3445274406 eV
energy without entropy= -91.3598480499 energy(sigma->0) = -91.34963431
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.235 2.977 0.005 4.218
3 1.239 2.966 0.005 4.211
4 1.234 2.980 0.005 4.219
5 0.672 0.957 0.306 1.935
6 0.671 0.957 0.309 1.937
7 0.673 0.958 0.306 1.937
8 0.673 0.959 0.310 1.941
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.428
User time (sec): 158.576
System time (sec): 0.852
Elapsed time (sec): 159.592
Maximum memory used (kb): 887228.
Average memory used (kb): N/A
Minor page faults: 176433
Major page faults: 0
Voluntary context switches: 2438