iterations/neb0_image07_iter175_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 04:39:03
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 0.240 0.494- 6 1.64 5 1.64
2 0.599 0.464 0.419- 6 1.64 8 1.65
3 0.304 0.348 0.682- 5 1.65 7 1.65
4 0.353 0.543 0.507- 7 1.65 8 1.65
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.617 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.510 0.655- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.495 0.591 0.437- 16 1.49 17 1.49 2 1.65 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.665 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.49
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.584 0.757- 7 1.48
15 0.347 0.902 0.496- 18 0.75
16 0.460 0.648 0.305- 8 1.49
17 0.561 0.691 0.526- 8 1.49
18 0.317 0.842 0.531- 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)
0.471367600 0.240432390 0.493647260
0.599451770 0.464215140 0.418947880
0.304215220 0.347997580 0.682462750
0.353244650 0.543480100 0.506628640
0.332398000 0.222354450 0.579243440
0.616540140 0.304071700 0.451323230
0.290734420 0.510289770 0.655239360
0.495410930 0.590932990 0.437403970
0.344940140 0.100218720 0.662678160
0.222051910 0.213032520 0.479048810
0.664649480 0.236583130 0.328049090
0.712732370 0.282491870 0.563545470
0.147711860 0.548778160 0.657051890
0.368758550 0.584188900 0.757256760
0.347385710 0.901808170 0.496405070
0.460248710 0.647898630 0.304720200
0.561058030 0.691351550 0.526209110
0.317186500 0.842392040 0.531196690
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)
0.47136760 0.24043239 0.49364726
0.59945177 0.46421514 0.41894788
0.30421522 0.34799758 0.68246275
0.35324465 0.54348010 0.50662864
0.33239800 0.22235445 0.57924344
0.61654014 0.30407170 0.45132323
0.29073442 0.51028977 0.65523936
0.49541093 0.59093299 0.43740397
0.34494014 0.10021872 0.66267816
0.22205191 0.21303252 0.47904881
0.66464948 0.23658313 0.32804909
0.71273237 0.28249187 0.56354547
0.14771186 0.54877816 0.65705189
0.36875855 0.58418890 0.75725676
0.34738571 0.90180817 0.49640507
0.46024871 0.64789863 0.30472020
0.56105803 0.69135155 0.52620911
0.31718650 0.84239204 0.53119669
position of ions in cartesian coordinates (Angst):
4.71367600 2.40432390 4.93647260
5.99451770 4.64215140 4.18947880
3.04215220 3.47997580 6.82462750
3.53244650 5.43480100 5.06628640
3.32398000 2.22354450 5.79243440
6.16540140 3.04071700 4.51323230
2.90734420 5.10289770 6.55239360
4.95410930 5.90932990 4.37403970
3.44940140 1.00218720 6.62678160
2.22051910 2.13032520 4.79048810
6.64649480 2.36583130 3.28049090
7.12732370 2.82491870 5.63545470
1.47711860 5.48778160 6.57051890
3.68758550 5.84188900 7.57256760
3.47385710 9.01808170 4.96405070
4.60248710 6.47898630 3.04720200
5.61058030 6.91351550 5.26209110
3.17186500 8.42392040 5.31196690
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
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) : 0.3711293E+03 (-0.1432062E+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 = 1107.54922228
-Hartree energ DENC = -2899.31354001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16108000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00065535
eigenvalues EBANDS = -269.99295008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.12928554 eV
energy without entropy = 371.12863019 energy(sigma->0) = 371.12906709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679267E+03 (-0.3553036E+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 = 1107.54922228
-Hartree energ DENC = -2899.31354001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16108000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00693784
eigenvalues EBANDS = -637.92589971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20261840 eV
energy without entropy = 3.19568056 energy(sigma->0) = 3.20030579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9947579E+02 (-0.9915299E+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 = 1107.54922228
-Hartree energ DENC = -2899.31354001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16108000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449454
eigenvalues EBANDS = -737.40924885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.27317404 eV
energy without entropy = -96.28766858 energy(sigma->0) = -96.27800556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4750554E+01 (-0.4738762E+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 = 1107.54922228
-Hartree energ DENC = -2899.31354001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16108000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01760437
eigenvalues EBANDS = -742.16291240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02372776 eV
energy without entropy = -101.04133214 energy(sigma->0) = -101.02959589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9873823E-01 (-0.9866941E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6883666 magnetization
Broyden mixing:
rms(total) = 0.22591E+01 rms(broyden)= 0.22582E+01
rms(prec ) = 0.27600E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -2899.31354001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16108000
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735111
eigenvalues EBANDS = -742.26139737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12246599 eV
energy without entropy = -101.13981711 energy(sigma->0) = -101.12824970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8569191E+01 (-0.3045660E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1223109 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3000.34623876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94927670
PAW double counting = 3146.05870722 -3084.42842370
entropy T*S EENTRO = 0.02095586
eigenvalues EBANDS = -637.99192584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55327504 eV
energy without entropy = -92.57423091 energy(sigma->0) = -92.56026033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8494044E+00 (-0.1720915E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0363508 magnetization
Broyden mixing:
rms(total) = 0.47809E+00 rms(broyden)= 0.47803E+00
rms(prec ) = 0.58150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1135 1.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3026.69731148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11129043
PAW double counting = 4850.31652325 -4788.80644385
entropy T*S EENTRO = 0.01827088
eigenvalues EBANDS = -612.83057334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70387064 eV
energy without entropy = -91.72214152 energy(sigma->0) = -91.70996094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3696246E+00 (-0.5251353E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0554502 magnetization
Broyden mixing:
rms(total) = 0.16354E+00 rms(broyden)= 0.16353E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2006 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3042.16188885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39260964
PAW double counting = 5608.92772773 -5547.42718246
entropy T*S EENTRO = 0.01589719
eigenvalues EBANDS = -598.26578278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33424605 eV
energy without entropy = -91.35014325 energy(sigma->0) = -91.33954512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8100831E-01 (-0.1310394E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0581130 magnetization
Broyden mixing:
rms(total) = 0.41939E-01 rms(broyden)= 0.41918E-01
rms(prec ) = 0.84540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
2.4301 1.1003 1.1003 1.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3057.89260722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38921747
PAW double counting = 5908.87550813 -5847.42821736
entropy T*S EENTRO = 0.01560039
eigenvalues EBANDS = -583.39711262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25323774 eV
energy without entropy = -91.26883813 energy(sigma->0) = -91.25843787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 746
total energy-change (2. order) : 0.8332010E-02 (-0.4313161E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0474631 magnetization
Broyden mixing:
rms(total) = 0.29795E-01 rms(broyden)= 0.29784E-01
rms(prec ) = 0.52790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.4925 2.4925 0.9566 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3067.58074892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76765345
PAW double counting = 5923.53306618 -5862.10068921
entropy T*S EENTRO = 0.01617886
eigenvalues EBANDS = -574.06473957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24490573 eV
energy without entropy = -91.26108459 energy(sigma->0) = -91.25029868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4216699E-02 (-0.1205500E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0543985 magnetization
Broyden mixing:
rms(total) = 0.13721E-01 rms(broyden)= 0.13713E-01
rms(prec ) = 0.29339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
2.7843 1.9014 1.9014 0.9599 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3069.00876773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68465218
PAW double counting = 5845.10398779 -5783.62539162
entropy T*S EENTRO = 0.01628316
eigenvalues EBANDS = -572.60425969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24912243 eV
energy without entropy = -91.26540559 energy(sigma->0) = -91.25455015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2933446E-02 (-0.2700409E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0541414 magnetization
Broyden mixing:
rms(total) = 0.95835E-02 rms(broyden)= 0.95827E-02
rms(prec ) = 0.18452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
3.6144 2.5413 2.0496 1.1559 1.1559 0.9652 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3071.99846018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78826073
PAW double counting = 5864.35029072 -5802.87106225
entropy T*S EENTRO = 0.01625839
eigenvalues EBANDS = -569.72171677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25205587 eV
energy without entropy = -91.26831427 energy(sigma->0) = -91.25747534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3778662E-02 (-0.1329658E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0527334 magnetization
Broyden mixing:
rms(total) = 0.48080E-02 rms(broyden)= 0.48060E-02
rms(prec ) = 0.91829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7715
3.9137 2.5233 2.0681 0.9321 1.1781 1.1781 1.1891 1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3073.63143328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79702839
PAW double counting = 5858.55726360 -5797.07541421
entropy T*S EENTRO = 0.01631705
eigenvalues EBANDS = -568.10396957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25583454 eV
energy without entropy = -91.27215159 energy(sigma->0) = -91.26127355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.3076352E-02 (-0.5747702E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0531199 magnetization
Broyden mixing:
rms(total) = 0.32956E-02 rms(broyden)= 0.32938E-02
rms(prec ) = 0.58625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
5.2023 2.4926 2.4926 0.9050 1.2015 1.2015 1.1479 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.05933407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79715325
PAW double counting = 5863.23104283 -5801.74983649
entropy T*S EENTRO = 0.01644893
eigenvalues EBANDS = -567.67875881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25891089 eV
energy without entropy = -91.27535981 energy(sigma->0) = -91.26439386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1502013E-02 (-0.2560836E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0520655 magnetization
Broyden mixing:
rms(total) = 0.31368E-02 rms(broyden)= 0.31357E-02
rms(prec ) = 0.46243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
5.7592 2.7022 2.2760 1.7931 0.9150 0.9150 1.1098 1.1098 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.45812583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81003364
PAW double counting = 5869.16020670 -5807.68256554
entropy T*S EENTRO = 0.01644468
eigenvalues EBANDS = -567.29078003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26041290 eV
energy without entropy = -91.27685758 energy(sigma->0) = -91.26589446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1077581E-02 (-0.1614352E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0524184 magnetization
Broyden mixing:
rms(total) = 0.12646E-02 rms(broyden)= 0.12634E-02
rms(prec ) = 0.22595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
6.7682 3.1440 2.5210 2.0208 1.1654 1.1654 1.1663 0.9450 0.9450 1.0179
1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.36639439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79901986
PAW double counting = 5864.53926379 -5803.06017486
entropy T*S EENTRO = 0.01640483
eigenvalues EBANDS = -567.37398319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26149048 eV
energy without entropy = -91.27789531 energy(sigma->0) = -91.26695876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6972483E-03 (-0.7350668E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0528514 magnetization
Broyden mixing:
rms(total) = 0.11773E-02 rms(broyden)= 0.11769E-02
rms(prec ) = 0.16208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
6.9977 3.4060 2.4009 2.4009 1.4943 1.1105 1.1105 1.1119 1.1119 0.9281
1.0286 1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.31944705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79470052
PAW double counting = 5863.39321115 -5801.91318245
entropy T*S EENTRO = 0.01640648
eigenvalues EBANDS = -567.41824986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26218773 eV
energy without entropy = -91.27859421 energy(sigma->0) = -91.26765656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2869425E-03 (-0.4361856E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0528530 magnetization
Broyden mixing:
rms(total) = 0.88927E-03 rms(broyden)= 0.88873E-03
rms(prec ) = 0.11566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
7.2598 4.0318 2.5538 2.5538 1.7677 1.0453 1.0453 1.1573 1.1573 1.0740
1.0740 0.9017 0.9017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.28674085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79303933
PAW double counting = 5863.00601963 -5801.52574597
entropy T*S EENTRO = 0.01642529
eigenvalues EBANDS = -567.44984558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26247467 eV
energy without entropy = -91.27889996 energy(sigma->0) = -91.26794977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8218677E-04 (-0.9743809E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0527154 magnetization
Broyden mixing:
rms(total) = 0.41925E-03 rms(broyden)= 0.41913E-03
rms(prec ) = 0.55305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.5868 4.2870 2.6945 2.3275 1.9688 1.0729 1.0729 1.1419 1.1419 1.0700
1.0700 0.9483 0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.30481276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79450488
PAW double counting = 5863.55762388 -5802.07762285
entropy T*S EENTRO = 0.01641200
eigenvalues EBANDS = -567.43303549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26255686 eV
energy without entropy = -91.27896886 energy(sigma->0) = -91.26802753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2264170E-04 (-0.9504506E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0525653 magnetization
Broyden mixing:
rms(total) = 0.27413E-03 rms(broyden)= 0.27353E-03
rms(prec ) = 0.37617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.8232 4.4886 2.6620 2.4875 1.6625 1.6625 1.0557 1.0557 1.1798 1.1798
1.1248 1.1248 0.9176 0.9176 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.31948651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79563241
PAW double counting = 5863.97010263 -5802.49031419
entropy T*S EENTRO = 0.01640797
eigenvalues EBANDS = -567.41929530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26257950 eV
energy without entropy = -91.27898747 energy(sigma->0) = -91.26804883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2487302E-04 (-0.2824650E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0526034 magnetization
Broyden mixing:
rms(total) = 0.80637E-04 rms(broyden)= 0.80587E-04
rms(prec ) = 0.12436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0214
7.9474 4.7833 2.7775 2.5757 2.0881 1.8241 1.0583 1.0583 1.1400 1.1400
1.0952 1.0952 0.9885 0.9885 0.9377 0.8441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.30258274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79468951
PAW double counting = 5863.87518425 -5802.39525964
entropy T*S EENTRO = 0.01641419
eigenvalues EBANDS = -567.43542343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26260437 eV
energy without entropy = -91.27901856 energy(sigma->0) = -91.26807577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7908129E-05 (-0.1568261E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0526034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.54922228
-Hartree energ DENC = -3074.30408536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79478492
PAW double counting = 5863.91163964 -5802.43173309
entropy T*S EENTRO = 0.01641433
eigenvalues EBANDS = -567.43400619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26261228 eV
energy without entropy = -91.27902661 energy(sigma->0) = -91.26808373
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6918 2 -79.7342 3 -79.6991 4 -79.7861 5 -93.1215
6 -93.1654 7 -93.1829 8 -93.1940 9 -39.6461 10 -39.6048
11 -39.6722 12 -39.6594 13 -39.8056 14 -39.8047 15 -40.5614
16 -39.7355 17 -39.6520 18 -40.5637
E-fermi : -5.7348 XC(G=0): -2.5782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3719 2.00000
2 -23.8428 2.00000
3 -23.7653 2.00000
4 -23.2623 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
13.684 -16.767 -0.022 -0.021 -0.004 0.028 0.027 0.005
-16.767 20.574 0.028 0.027 0.005 -0.036 -0.034 -0.006
-0.022 0.028 -10.237 0.012 -0.039 12.644 -0.016 0.053
-0.021 0.027 0.012 -10.249 0.062 -0.016 12.660 -0.083
-0.004 0.005 -0.039 0.062 -10.356 0.053 -0.083 12.803
0.028 -0.036 12.644 -0.016 0.053 -15.536 0.022 -0.071
0.027 -0.034 -0.016 12.660 -0.083 0.022 -15.557 0.112
0.005 -0.006 0.053 -0.083 12.803 -0.071 0.112 -15.749
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.079 0.072 0.011 0.032 0.029 0.004
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0.004 0.002 0.054 -0.084 0.430 0.015 -0.024 0.083
------------------------ 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 343.36366 1107.11679 -342.93336 -61.16196 -132.08300 -712.33577
Hartree 993.44088 1591.55288 489.31511 -46.82876 -86.86930 -462.09739
E(xc) -204.40765 -204.03660 -204.79602 0.06815 -0.17074 -0.63938
Local -1911.44274 -3260.72482 -735.99083 110.13072 212.82737 1150.30768
n-local 15.10513 14.92264 15.46298 -1.32296 0.68289 0.89804
augment 7.34990 7.04321 7.84638 0.10331 0.08761 0.75938
Kinetic 745.65758 734.42315 760.59473 -0.69717 5.65197 23.03111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4001803 -2.1696846 -2.9679504 0.2913323 0.1267988 -0.0763230
in kB -5.4476918 -3.4762195 -4.7551828 0.4667660 0.2031541 -0.1222830
external PRESSURE = -4.5596980 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.173E+03 0.624E+02 0.308E+02 -.182E+03 -.711E+02 0.158E+01 0.906E+01 0.876E+01 0.112E-03 -.136E-03 -.639E-04
-.188E+03 -.707E+02 0.112E+03 0.204E+03 0.775E+02 -.121E+03 -.165E+02 -.661E+01 0.999E+01 0.121E-03 0.174E-03 -.168E-03
0.990E+02 0.629E+02 -.215E+03 -.102E+03 -.702E+02 0.239E+03 0.260E+01 0.736E+01 -.245E+02 -.250E-03 -.121E-04 0.231E-03
0.125E+03 -.119E+03 0.801E+02 -.141E+03 0.117E+03 -.957E+02 0.152E+02 0.230E+01 0.155E+02 0.927E-05 0.216E-03 -.128E-04
0.102E+03 0.151E+03 -.128E+02 -.104E+03 -.154E+03 0.126E+02 0.237E+01 0.275E+01 0.612E-01 -.324E-03 0.109E-03 0.426E-03
-.166E+03 0.936E+02 0.351E+02 0.169E+03 -.956E+02 -.353E+02 -.285E+01 0.177E+01 0.229E+00 0.280E-03 -.114E-03 -.403E-04
0.997E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.747E+00 -.233E+01 -.171E+01 -.424E-04 -.291E-03 0.328E-03
-.504E+02 -.161E+03 0.733E+02 0.508E+02 0.165E+03 -.736E+02 -.352E+00 -.368E+01 0.370E+00 -.782E-06 0.284E-03 -.606E-04
0.523E+01 0.425E+02 -.292E+02 -.500E+01 -.451E+02 0.310E+02 -.282E+00 0.265E+01 -.181E+01 -.285E-04 -.630E-04 0.305E-04
0.435E+02 0.194E+02 0.292E+02 -.458E+02 -.197E+02 -.312E+02 0.231E+01 0.197E+00 0.212E+01 -.330E-04 -.127E-04 0.164E-04
-.276E+02 0.269E+02 0.402E+02 0.286E+02 -.284E+02 -.429E+02 -.104E+01 0.145E+01 0.266E+01 0.338E-04 -.292E-04 -.445E-04
-.426E+02 0.148E+02 -.289E+02 0.446E+02 -.151E+02 0.312E+02 -.202E+01 0.482E+00 -.235E+01 0.389E-04 0.120E-05 0.235E-04
0.491E+02 -.202E+02 -.124E+02 -.523E+02 0.211E+02 0.124E+02 0.312E+01 -.834E+00 -.455E-01 -.860E-07 -.221E-05 0.516E-04
-.117E+02 -.301E+02 -.454E+02 0.135E+02 0.317E+02 0.478E+02 -.169E+01 -.161E+01 -.221E+01 -.420E-05 0.356E-04 0.419E-04
-.164E+01 -.159E+02 0.131E+02 0.365E+01 0.198E+02 -.154E+02 -.202E+01 -.398E+01 0.232E+01 0.145E-04 -.315E-04 0.479E-04
0.502E+01 -.286E+02 0.470E+02 -.571E+01 0.298E+02 -.498E+02 0.782E+00 -.124E+01 0.286E+01 0.163E-04 0.436E-04 -.352E-04
-.282E+02 -.408E+02 -.187E+02 0.296E+02 0.428E+02 0.205E+02 -.138E+01 -.212E+01 -.187E+01 -.381E-04 0.417E-04 0.287E-05
0.174E+02 0.405E+01 -.936E+01 -.194E+02 -.797E+01 0.117E+02 0.204E+01 0.396E+01 -.234E+01 0.539E-04 0.496E-04 0.160E-04
-----------------------------------------------------------------------------------------------
-.262E+01 -.953E+01 -.803E+01 0.746E-13 0.533E-14 -.888E-13 0.261E+01 0.955E+01 0.803E+01 -.414E-04 0.264E-03 0.790E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71368 2.40432 4.93647 0.045040 -0.072705 0.038122
5.99452 4.64215 4.18948 -0.134952 0.179703 0.049842
3.04215 3.47998 6.82463 0.055197 0.116477 -0.063970
3.53245 5.43480 5.06629 0.039102 0.115683 -0.085663
3.32398 2.22354 5.79243 0.057082 -0.179492 -0.098726
6.16540 3.04072 4.51323 -0.104836 -0.161288 0.034999
2.90734 5.10290 6.55239 0.005667 -0.093066 0.015800
4.95411 5.90933 4.37404 0.089709 0.064280 0.029628
3.44940 1.00219 6.62678 -0.047067 0.022799 0.019734
2.22052 2.13033 4.79049 0.019084 -0.020211 0.091999
6.64649 2.36583 3.28049 -0.034825 -0.001434 -0.019360
7.12732 2.82492 5.63545 -0.032290 0.127625 -0.036952
1.47712 5.48778 6.57052 -0.078112 0.020714 -0.037639
3.68759 5.84189 7.57257 0.049804 0.005801 0.158915
3.47386 9.01808 4.96405 -0.015371 -0.048018 0.006731
4.60249 6.47899 3.04720 0.085345 -0.065363 -0.010857
5.61058 6.91352 5.26209 0.008089 -0.048161 -0.054601
3.17186 8.42392 5.31197 -0.006667 0.036656 -0.038002
-----------------------------------------------------------------------------------
total drift: -0.012590 0.017294 -0.001177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2626122822 eV
energy without entropy= -91.2790266131 energy(sigma->0) = -91.26808373
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.236 2.970 0.005 4.212
3 1.242 2.959 0.006 4.206
4 1.239 2.967 0.005 4.211
5 0.673 0.954 0.304 1.930
6 0.671 0.954 0.308 1.933
7 0.677 0.963 0.302 1.942
8 0.673 0.951 0.300 1.924
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.12
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 159.776
User time (sec): 158.541
System time (sec): 1.236
Elapsed time (sec): 160.016
Maximum memory used (kb): 891352.
Average memory used (kb): N/A
Minor page faults: 154991
Major page faults: 0
Voluntary context switches: 4418