iterations/neb0_image06_iter222_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 06:51:28
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 0.475 0.229 0.487- 6 1.64 5 1.64
2 0.576 0.478 0.482- 6 1.63 8 1.63
3 0.294 0.352 0.651- 7 1.65 5 1.65
4 0.330 0.577 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.320 0.461- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.490 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.664- 5 1.49
10 0.226 0.193 0.462- 5 1.49
11 0.650 0.302 0.320- 6 1.49
12 0.714 0.291 0.562- 6 1.48
13 0.146 0.547 0.697- 7 1.49
14 0.385 0.575 0.742- 7 1.48
15 0.388 0.811 0.529-
16 0.469 0.649 0.306- 8 1.48
17 0.590 0.717 0.496- 8 1.52
18 0.320 0.782 0.505-
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)
0.474978820 0.228728990 0.487287610
0.576095110 0.478492100 0.482499120
0.293534510 0.351527810 0.650547260
0.329586030 0.576661940 0.502937940
0.330838450 0.215760340 0.564845420
0.608683710 0.320293380 0.461411270
0.284335080 0.515990920 0.650797910
0.489629980 0.612929270 0.448175700
0.334053090 0.104829880 0.664044390
0.225725140 0.192644040 0.461986530
0.650288270 0.301793050 0.319687890
0.713904030 0.291437430 0.561902440
0.145967230 0.547101290 0.696898220
0.384506850 0.575038660 0.741793230
0.388244020 0.811019270 0.528777770
0.469269050 0.649018650 0.305958260
0.589998600 0.717124040 0.496044280
0.320447950 0.782126890 0.505462900
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)
0.47497882 0.22872899 0.48728761
0.57609511 0.47849210 0.48249912
0.29353451 0.35152781 0.65054726
0.32958603 0.57666194 0.50293794
0.33083845 0.21576034 0.56484542
0.60868371 0.32029338 0.46141127
0.28433508 0.51599092 0.65079791
0.48962998 0.61292927 0.44817570
0.33405309 0.10482988 0.66404439
0.22572514 0.19264404 0.46198653
0.65028827 0.30179305 0.31968789
0.71390403 0.29143743 0.56190244
0.14596723 0.54710129 0.69689822
0.38450685 0.57503866 0.74179323
0.38824402 0.81101927 0.52877777
0.46926905 0.64901865 0.30595826
0.58999860 0.71712404 0.49604428
0.32044795 0.78212689 0.50546290
position of ions in cartesian coordinates (Angst):
4.74978820 2.28728990 4.87287610
5.76095110 4.78492100 4.82499120
2.93534510 3.51527810 6.50547260
3.29586030 5.76661940 5.02937940
3.30838450 2.15760340 5.64845420
6.08683710 3.20293380 4.61411270
2.84335080 5.15990920 6.50797910
4.89629980 6.12929270 4.48175700
3.34053090 1.04829880 6.64044390
2.25725140 1.92644040 4.61986530
6.50288270 3.01793050 3.19687890
7.13904030 2.91437430 5.61902440
1.45967230 5.47101290 6.96898220
3.84506850 5.75038660 7.41793230
3.88244020 8.11019270 5.28777770
4.69269050 6.49018650 3.05958260
5.89998600 7.17124040 4.96044280
3.20447950 7.82126890 5.05462900
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4061 (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) : 0.3727828E+03 (-0.1431093E+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 = 1143.61476295
-Hartree energ DENC = -2936.73970843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35469904
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01150104
eigenvalues EBANDS = -267.16026241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.78280810 eV
energy without entropy = 372.79430914 energy(sigma->0) = 372.78664178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3687225E+03 (-0.3564194E+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 = 1143.61476295
-Hartree energ DENC = -2936.73970843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35469904
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169108
eigenvalues EBANDS = -635.89596903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06029360 eV
energy without entropy = 4.05860252 energy(sigma->0) = 4.05972990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9947117E+02 (-0.9911119E+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 = 1143.61476295
-Hartree energ DENC = -2936.73970843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35469904
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01956151
eigenvalues EBANDS = -735.38501107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41087801 eV
energy without entropy = -95.43043952 energy(sigma->0) = -95.41739851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4793838E+01 (-0.4778514E+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 = 1143.61476295
-Hartree energ DENC = -2936.73970843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35469904
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02627903
eigenvalues EBANDS = -740.18556618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20471560 eV
energy without entropy = -100.23099463 energy(sigma->0) = -100.21347528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9989464E-01 (-0.9985420E-01)
number of electron 49.9999985 magnetization
augmentation part 2.6852141 magnetization
Broyden mixing:
rms(total) = 0.22433E+01 rms(broyden)= 0.22424E+01
rms(prec ) = 0.27463E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -2936.73970843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35469904
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02596666
eigenvalues EBANDS = -740.28514845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30461024 eV
energy without entropy = -100.33057690 energy(sigma->0) = -100.31326580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8534756E+01 (-0.3033829E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1166876 magnetization
Broyden mixing:
rms(total) = 0.11744E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
1.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3037.83003536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05411790
PAW double counting = 3120.13291135 -3058.48268013
entropy T*S EENTRO = 0.01716644
eigenvalues EBANDS = -635.91124864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76985430 eV
energy without entropy = -91.78702074 energy(sigma->0) = -91.77557645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8182845E+00 (-0.1757214E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0271049 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1247 1.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3064.07715601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14147870
PAW double counting = 4780.70546635 -4719.16558572
entropy T*S EENTRO = 0.01543603
eigenvalues EBANDS = -610.82112331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95156981 eV
energy without entropy = -90.96700584 energy(sigma->0) = -90.95671515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3749838E+00 (-0.5639912E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0505299 magnetization
Broyden mixing:
rms(total) = 0.16658E+00 rms(broyden)= 0.16657E+00
rms(prec ) = 0.22794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1832 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3079.35189982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36624602
PAW double counting = 5498.57645598 -5437.02982415
entropy T*S EENTRO = 0.01429949
eigenvalues EBANDS = -596.40177765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57658598 eV
energy without entropy = -90.59088547 energy(sigma->0) = -90.58135248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8929706E-01 (-0.1294817E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0507690 magnetization
Broyden mixing:
rms(total) = 0.42877E-01 rms(broyden)= 0.42855E-01
rms(prec ) = 0.87299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.3903 1.0854 1.0854 1.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3095.78961548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37946122
PAW double counting = 5795.55261665 -5734.06263539
entropy T*S EENTRO = 0.01412444
eigenvalues EBANDS = -580.83115451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48728892 eV
energy without entropy = -90.50141335 energy(sigma->0) = -90.49199706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1021820E-01 (-0.3672071E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0421311 magnetization
Broyden mixing:
rms(total) = 0.28776E-01 rms(broyden)= 0.28766E-01
rms(prec ) = 0.54620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
2.5071 2.5071 0.9606 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3104.76628290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73117828
PAW double counting = 5813.95047787 -5752.47133228
entropy T*S EENTRO = 0.01430842
eigenvalues EBANDS = -572.18533425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47707072 eV
energy without entropy = -90.49137914 energy(sigma->0) = -90.48184019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4189061E-02 (-0.1018620E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0484324 magnetization
Broyden mixing:
rms(total) = 0.15667E-01 rms(broyden)= 0.15660E-01
rms(prec ) = 0.31386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
2.6968 1.9279 1.5635 0.9879 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3107.42479828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69233932
PAW double counting = 5731.80252038 -5670.28076988
entropy T*S EENTRO = 0.01441046
eigenvalues EBANDS = -569.53487592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48125978 eV
energy without entropy = -90.49567024 energy(sigma->0) = -90.48606326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2315309E-02 (-0.2887912E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0457839 magnetization
Broyden mixing:
rms(total) = 0.82852E-02 rms(broyden)= 0.82824E-02
rms(prec ) = 0.20013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
3.3478 2.4713 1.9664 1.1136 1.1136 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3110.10509219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79860670
PAW double counting = 5759.34018567 -5697.82299197
entropy T*S EENTRO = 0.01435966
eigenvalues EBANDS = -566.95855710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48357509 eV
energy without entropy = -90.49793475 energy(sigma->0) = -90.48836164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3944085E-02 (-0.1690290E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0468394 magnetization
Broyden mixing:
rms(total) = 0.68467E-02 rms(broyden)= 0.68450E-02
rms(prec ) = 0.11868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
3.5423 2.3948 2.3948 0.9403 1.1254 1.1254 1.1220 1.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3111.75439736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79215484
PAW double counting = 5743.31556180 -5681.78576120
entropy T*S EENTRO = 0.01435919
eigenvalues EBANDS = -565.31935060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48751917 eV
energy without entropy = -90.50187836 energy(sigma->0) = -90.49230557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3310473E-02 (-0.9473576E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0460527 magnetization
Broyden mixing:
rms(total) = 0.37438E-02 rms(broyden)= 0.37404E-02
rms(prec ) = 0.68334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
5.2224 2.6617 2.2445 1.3531 0.9143 1.0958 1.0958 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.59403439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80881787
PAW double counting = 5751.70623024 -5690.18045160
entropy T*S EENTRO = 0.01439764
eigenvalues EBANDS = -564.49570356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49082964 eV
energy without entropy = -90.50522728 energy(sigma->0) = -90.49562886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1915741E-02 (-0.3005991E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0454102 magnetization
Broyden mixing:
rms(total) = 0.36555E-02 rms(broyden)= 0.36546E-02
rms(prec ) = 0.53572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9107
5.9576 2.7525 2.2824 1.8832 1.1055 1.1055 0.9506 0.9506 1.0598 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.91568598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81149967
PAW double counting = 5755.02708375 -5693.50271445
entropy T*S EENTRO = 0.01438187
eigenvalues EBANDS = -564.17722440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49274538 eV
energy without entropy = -90.50712726 energy(sigma->0) = -90.49753934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1552284E-02 (-0.3546206E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0456668 magnetization
Broyden mixing:
rms(total) = 0.17825E-02 rms(broyden)= 0.17801E-02
rms(prec ) = 0.27665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
6.7738 3.2007 2.5758 1.9666 1.2949 1.1365 1.1365 0.9467 0.9039 1.0618
1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.92777957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80506289
PAW double counting = 5753.05235928 -5691.52741889
entropy T*S EENTRO = 0.01435904
eigenvalues EBANDS = -564.16079457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49429767 eV
energy without entropy = -90.50865671 energy(sigma->0) = -90.49908402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7319542E-03 (-0.1077307E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0461142 magnetization
Broyden mixing:
rms(total) = 0.13470E-02 rms(broyden)= 0.13463E-02
rms(prec ) = 0.17372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9927
7.1397 3.4535 2.5513 2.1001 1.5324 1.0048 1.0048 1.1264 1.1264 0.9781
0.9781 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.84169217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79970878
PAW double counting = 5752.01721543 -5690.49145888
entropy T*S EENTRO = 0.01435949
eigenvalues EBANDS = -564.24307642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49502962 eV
energy without entropy = -90.50938911 energy(sigma->0) = -90.49981612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2152913E-03 (-0.1967125E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0460900 magnetization
Broyden mixing:
rms(total) = 0.84417E-03 rms(broyden)= 0.84409E-03
rms(prec ) = 0.10963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0938
7.4946 4.2365 2.6910 2.4982 1.8055 1.0581 1.0581 1.1600 1.1600 1.1051
1.1051 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.82093562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79871078
PAW double counting = 5751.77583512 -5690.25004270
entropy T*S EENTRO = 0.01435884
eigenvalues EBANDS = -564.26308548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49524491 eV
energy without entropy = -90.50960375 energy(sigma->0) = -90.50003119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1513038E-03 (-0.2699551E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0458900 magnetization
Broyden mixing:
rms(total) = 0.24030E-03 rms(broyden)= 0.23957E-03
rms(prec ) = 0.35146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0554
7.5722 4.4612 2.6247 2.4444 1.7380 1.6719 1.0592 1.0592 1.1464 1.1464
0.9951 0.9951 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.81825995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79894647
PAW double counting = 5752.27861281 -5690.75301805
entropy T*S EENTRO = 0.01436269
eigenvalues EBANDS = -564.26595434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49539622 eV
energy without entropy = -90.50975891 energy(sigma->0) = -90.50018378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2147240E-04 (-0.3450512E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0458933 magnetization
Broyden mixing:
rms(total) = 0.23953E-03 rms(broyden)= 0.23944E-03
rms(prec ) = 0.31378E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0801
7.8260 4.6835 2.6314 2.6314 2.1779 1.7177 1.0680 1.0680 1.1718 1.1718
1.1281 1.1281 0.9411 0.9411 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.81911498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79897310
PAW double counting = 5752.40391629 -5690.87829673
entropy T*S EENTRO = 0.01436098
eigenvalues EBANDS = -564.26517050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49541769 eV
energy without entropy = -90.50977867 energy(sigma->0) = -90.50020468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1903436E-04 (-0.2736009E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0459167 magnetization
Broyden mixing:
rms(total) = 0.68707E-04 rms(broyden)= 0.68563E-04
rms(prec ) = 0.94319E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0773
7.9826 4.9607 3.0408 2.6375 2.0931 1.7386 1.0681 1.0681 1.2432 1.2432
1.1478 1.1478 1.0203 1.0203 0.9313 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.81892539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79903910
PAW double counting = 5752.24377901 -5690.71814251
entropy T*S EENTRO = 0.01435932
eigenvalues EBANDS = -564.26546040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49543672 eV
energy without entropy = -90.50979605 energy(sigma->0) = -90.50022316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2616460E-05 (-0.6423384E-07)
number of electron 49.9999987 magnetization
augmentation part 2.0459167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.61476295
-Hartree energ DENC = -3112.81972457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79908940
PAW double counting = 5752.20355010 -5690.67793228
entropy T*S EENTRO = 0.01435964
eigenvalues EBANDS = -564.26469578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49543934 eV
energy without entropy = -90.50979898 energy(sigma->0) = -90.50022589
--------------------------------------------------------------------------------------------------------
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 -79.7415 2 -79.7290 3 -79.6238 4 -79.4872 5 -93.1170
6 -93.1181 7 -93.1064 8 -93.3730 9 -39.6211 10 -39.5902
11 -39.6849 12 -39.7077 13 -39.8247 14 -39.6151 15 -40.5681
16 -39.7487 17 -39.6372 18 -40.6931
E-fermi : -5.6816 XC(G=0): -2.5661 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2902 2.00000
2 -23.7617 2.00000
3 -23.6609 2.00000
4 -23.1051 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
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-16.773 20.582 0.047 0.032 -0.005 -0.059 -0.041 0.007
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-0.025 0.032 0.010 -10.252 0.051 -0.013 12.664 -0.068
0.004 -0.005 -0.047 0.051 -10.363 0.063 -0.068 12.813
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total augmentation occupancy for first ion, spin component: 1
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0.132 0.119 2.276 -0.026 0.097 0.285 -0.015 0.065
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 426.42550 1292.35874 -575.17164 -49.21641 -85.82768 -574.43233
Hartree 1063.37082 1729.05599 320.39437 -41.20288 -59.29914 -382.12383
E(xc) -204.16501 -203.72865 -204.89865 -0.04230 0.04329 -0.43837
Local -2062.17490 -3580.90612 -339.36335 90.10146 145.25098 941.78153
n-local 15.66142 14.08399 15.14446 1.59556 -1.67397 0.35221
augment 7.18826 6.97393 7.99181 -0.18491 0.16640 0.48260
Kinetic 739.64996 734.99377 765.52758 -3.49493 2.10402 15.55810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5108828 0.3647048 -2.8423469 -2.4444158 0.7639002 1.1799037
in kB -10.4315888 0.5843218 -4.5539437 -3.9163875 1.2239036 1.8904149
external PRESSURE = -4.8004036 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
-----------------------------------------------------------------------------------------------
-.478E+02 0.188E+03 0.789E+02 0.495E+02 -.203E+03 -.893E+02 -.165E+01 0.149E+02 0.105E+02 0.634E-04 -.383E-03 -.112E-03
-.185E+03 -.661E+02 0.856E+01 0.197E+03 0.717E+02 0.311E+01 -.117E+02 -.539E+01 -.118E+02 -.140E-03 0.278E-03 -.877E-04
0.123E+03 0.691E+02 -.170E+03 -.129E+03 -.749E+02 0.187E+03 0.585E+01 0.583E+01 -.166E+02 -.120E-03 0.124E-03 0.178E-03
0.148E+03 -.118E+03 0.971E+02 -.165E+03 0.123E+03 -.116E+03 0.175E+02 -.494E+01 0.191E+02 0.330E-03 0.258E-03 0.140E-03
0.990E+02 0.154E+03 -.941E+01 -.102E+03 -.156E+03 0.942E+01 0.238E+01 0.275E+01 0.160E+00 0.363E-04 -.215E-03 -.157E-04
-.171E+03 0.808E+02 0.563E+02 0.174E+03 -.805E+02 -.571E+02 -.274E+01 -.382E+00 0.685E+00 -.922E-05 -.811E-04 -.202E-04
0.988E+02 -.898E+02 -.140E+03 -.976E+02 0.919E+02 0.143E+03 -.871E+00 -.238E+01 -.306E+01 0.309E-04 0.156E-03 0.160E-03
-.542E+02 -.154E+03 0.840E+02 0.586E+02 0.156E+03 -.884E+02 -.497E+01 -.136E+01 0.453E+01 -.349E-04 0.134E-03 -.263E-04
0.756E+01 0.402E+02 -.321E+02 -.741E+01 -.425E+02 0.342E+02 -.395E-01 0.236E+01 -.214E+01 -.457E-05 -.538E-04 0.151E-04
0.406E+02 0.219E+02 0.306E+02 -.428E+02 -.224E+02 -.329E+02 0.224E+01 0.491E+00 0.218E+01 0.573E-05 -.349E-04 -.318E-05
-.272E+02 0.135E+02 0.478E+02 0.281E+02 -.140E+02 -.507E+02 -.868E+00 0.358E+00 0.304E+01 0.100E-04 -.198E-04 -.365E-04
-.449E+02 0.166E+02 -.253E+02 0.472E+02 -.174E+02 0.274E+02 -.228E+01 0.563E+00 -.220E+01 0.143E-04 -.460E-05 0.145E-04
0.458E+02 -.169E+02 -.248E+02 -.487E+02 0.177E+02 0.255E+02 0.293E+01 -.603E+00 -.106E+01 0.113E-04 0.954E-05 0.531E-04
-.171E+02 -.253E+02 -.491E+02 0.194E+02 0.265E+02 0.515E+02 -.218E+01 -.131E+01 -.195E+01 -.126E-04 0.318E-04 0.331E-04
-.129E+02 -.341E+02 -.934E+01 0.164E+02 0.364E+02 0.107E+02 -.410E+01 -.187E+01 -.152E+01 -.404E-05 0.225E-04 0.914E-06
-.133E+01 -.223E+02 0.514E+02 0.801E+00 0.229E+02 -.546E+02 0.429E+00 -.853E+00 0.307E+01 0.860E-05 0.415E-04 -.939E-05
-.347E+02 -.387E+02 -.568E+01 0.359E+02 0.405E+02 0.688E+01 -.209E+01 -.195E+01 -.802E+00 -.606E-04 0.221E-04 -.242E-04
0.309E+02 -.267E+02 0.798E+01 -.346E+02 0.255E+02 -.919E+01 0.431E+01 0.182E+01 0.140E+01 0.536E-04 0.412E-04 0.192E-04
-----------------------------------------------------------------------------------------------
-.218E+01 -.804E+01 -.354E+01 -.213E-13 0.249E-13 -.888E-14 0.218E+01 0.802E+01 0.354E+01 0.178E-03 0.327E-03 0.279E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74979 2.28729 4.87288 0.038428 -0.096256 0.077345
5.76095 4.78492 4.82499 -0.006564 0.134531 -0.172536
2.93535 3.51528 6.50547 0.074570 0.021856 -0.065171
3.29586 5.76662 5.02938 0.984314 -0.081696 -0.206546
3.30838 2.15760 5.64845 -0.235891 0.090234 0.166536
6.08684 3.20293 4.61411 0.007864 -0.080171 -0.117165
2.84335 5.15991 6.50798 0.327650 -0.282923 -0.102844
4.89630 6.12929 4.48176 -0.620842 -0.143003 0.160469
3.34053 1.04830 6.64044 0.110472 -0.010690 -0.069876
2.25725 1.92644 4.61987 0.032920 -0.002740 -0.025069
6.50288 3.01793 3.19688 0.073313 -0.170909 0.059730
7.13904 2.91437 5.61902 0.055259 -0.234090 -0.044497
1.45967 5.47101 6.96898 0.044377 0.183421 -0.354254
3.84507 5.75039 7.41793 0.099934 -0.059354 0.443290
3.88244 8.11019 5.28778 -0.609023 0.416984 -0.161265
4.69269 6.49019 3.05958 -0.103087 -0.257316 -0.169476
5.89999 7.17124 4.96044 -0.846968 -0.118623 0.392352
3.20448 7.82127 5.05463 0.573273 0.690744 0.188975
-----------------------------------------------------------------------------------
total drift: 0.004271 -0.025451 -0.001131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4954393407 eV
energy without entropy= -90.5097989833 energy(sigma->0) = -90.50022589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.217
2 1.237 2.986 0.005 4.227
3 1.236 2.971 0.005 4.211
4 1.246 2.927 0.006 4.178
5 0.671 0.952 0.305 1.928
6 0.674 0.964 0.314 1.952
7 0.673 0.956 0.299 1.928
8 0.669 0.919 0.275 1.863
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.155 0.001 0.000 0.155
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.151 0.001 0.000 0.153
--------------------------------------------------
tot 9.16 15.66 1.21 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.259
User time (sec): 156.456
System time (sec): 0.804
Elapsed time (sec): 157.421
Maximum memory used (kb): 888864.
Average memory used (kb): N/A
Minor page faults: 120182
Major page faults: 0
Voluntary context switches: 2938