./iterations/neb0_image05_iter123_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 02:13:00
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 0.227 0.488- 5 1.63 6 1.66
2 0.535 0.484 0.431- 6 1.63 8 1.69
3 0.322 0.358 0.669- 7 1.62 5 1.66
4 0.327 0.595 0.536- 18 0.98 7 1.69 8 2.18
5 0.331 0.224 0.572- 9 1.49 10 1.50 1 1.63 3 1.66
6 0.593 0.333 0.449- 11 1.49 12 1.49 2 1.63 1 1.66
7 0.284 0.515 0.678- 13 1.48 14 1.48 3 1.62 4 1.69
8 0.509 0.651 0.429- 16 1.49 17 1.50 15 1.56 2 1.69 4 2.18
9 0.329 0.104 0.661- 5 1.49
10 0.213 0.225 0.479- 5 1.50
11 0.650 0.278 0.323- 6 1.49
12 0.695 0.329 0.557- 6 1.49
13 0.138 0.534 0.688- 7 1.48
14 0.360 0.578 0.789- 7 1.48
15 0.414 0.775 0.445- 8 1.56
16 0.524 0.674 0.282- 8 1.49
17 0.613 0.697 0.526- 8 1.50
18 0.301 0.690 0.528- 4 0.98
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)
0.471297950 0.227266040 0.488433210
0.534605450 0.483820790 0.431404850
0.322491050 0.357950340 0.669346100
0.327489990 0.595464540 0.535605860
0.330956270 0.224191830 0.571938070
0.592968700 0.333091360 0.448952760
0.284249300 0.515324040 0.678408770
0.508844420 0.651244250 0.428614660
0.329256310 0.104316580 0.660632900
0.213177850 0.225182090 0.479008220
0.650138140 0.278017190 0.323117720
0.694904230 0.328907510 0.557405720
0.137894510 0.534395030 0.688461240
0.360064210 0.577758010 0.789261910
0.414463050 0.774582250 0.444626520
0.523846220 0.673927660 0.281649240
0.612753700 0.697153730 0.526093350
0.300684720 0.689924660 0.528096900
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)
0.47129795 0.22726604 0.48843321
0.53460545 0.48382079 0.43140485
0.32249105 0.35795034 0.66934610
0.32748999 0.59546454 0.53560586
0.33095627 0.22419183 0.57193807
0.59296870 0.33309136 0.44895276
0.28424930 0.51532404 0.67840877
0.50884442 0.65124425 0.42861466
0.32925631 0.10431658 0.66063290
0.21317785 0.22518209 0.47900822
0.65013814 0.27801719 0.32311772
0.69490423 0.32890751 0.55740572
0.13789451 0.53439503 0.68846124
0.36006421 0.57775801 0.78926191
0.41446305 0.77458225 0.44462652
0.52384622 0.67392766 0.28164924
0.61275370 0.69715373 0.52609335
0.30068472 0.68992466 0.52809690
position of ions in cartesian coordinates (Angst):
4.71297950 2.27266040 4.88433210
5.34605450 4.83820790 4.31404850
3.22491050 3.57950340 6.69346100
3.27489990 5.95464540 5.35605860
3.30956270 2.24191830 5.71938070
5.92968700 3.33091360 4.48952760
2.84249300 5.15324040 6.78408770
5.08844420 6.51244250 4.28614660
3.29256310 1.04316580 6.60632900
2.13177850 2.25182090 4.79008220
6.50138140 2.78017190 3.23117720
6.94904230 3.28907510 5.57405720
1.37894510 5.34395030 6.88461240
3.60064210 5.77758010 7.89261910
4.14463050 7.74582250 4.44626520
5.23846220 6.73927660 2.81649240
6.12753700 6.97153730 5.26093350
3.00684720 6.89924660 5.28096900
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1349
Maximum index for augmentation-charges 4059 (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) : 0.3723463E+03 (-0.1430185E+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 = 1118.73221833
-Hartree energ DENC = -2912.29202013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46519352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00065005
eigenvalues EBANDS = -267.28321696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.34634270 eV
energy without entropy = 372.34699275 energy(sigma->0) = 372.34655938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3675272E+03 (-0.3550519E+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 = 1118.73221833
-Hartree energ DENC = -2912.29202013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46519352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00337797
eigenvalues EBANDS = -634.81447227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.81911541 eV
energy without entropy = 4.81573744 energy(sigma->0) = 4.81798942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9888678E+02 (-0.9850505E+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 = 1118.73221833
-Hartree energ DENC = -2912.29202013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46519352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01187326
eigenvalues EBANDS = -733.70974278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.06765982 eV
energy without entropy = -94.07953307 energy(sigma->0) = -94.07161757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4813395E+01 (-0.4800316E+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 = 1118.73221833
-Hartree energ DENC = -2912.29202013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46519352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159752
eigenvalues EBANDS = -738.52286230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88105507 eV
energy without entropy = -98.89265259 energy(sigma->0) = -98.88492091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1027481E+00 (-0.1026896E+00)
number of electron 49.9999996 magnetization
augmentation part 2.6616545 magnetization
Broyden mixing:
rms(total) = 0.21899E+01 rms(broyden)= 0.21889E+01
rms(prec ) = 0.26944E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -2912.29202013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46519352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159716
eigenvalues EBANDS = -738.62561000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.98380313 eV
energy without entropy = -98.99540029 energy(sigma->0) = -98.98766885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8376318E+01 (-0.2887012E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1131332 magnetization
Broyden mixing:
rms(total) = 0.11242E+01 rms(broyden)= 0.11239E+01
rms(prec ) = 0.12645E+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 = 1118.73221833
-Hartree energ DENC = -3011.51528028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98911159
PAW double counting = 3060.99309803 -2999.33070723
entropy T*S EENTRO = 0.01834142
eigenvalues EBANDS = -636.12941819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60748514 eV
energy without entropy = -90.62582656 energy(sigma->0) = -90.61359894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8731345E+00 (-0.1792283E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0261303 magnetization
Broyden mixing:
rms(total) = 0.46961E+00 rms(broyden)= 0.46955E+00
rms(prec ) = 0.57887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.1334 1.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3037.65924177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08075304
PAW double counting = 4611.75318801 -4550.19843685
entropy T*S EENTRO = 0.01748383
eigenvalues EBANDS = -611.09546645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.73435067 eV
energy without entropy = -89.75183450 energy(sigma->0) = -89.74017861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3917919E+00 (-0.6122084E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0462979 magnetization
Broyden mixing:
rms(total) = 0.15734E+00 rms(broyden)= 0.15733E+00
rms(prec ) = 0.22114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
2.1549 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3052.57469665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30747129
PAW double counting = 5295.61349586 -5234.05361116
entropy T*S EENTRO = 0.01322660
eigenvalues EBANDS = -597.01581420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34255875 eV
energy without entropy = -89.35578535 energy(sigma->0) = -89.34696761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8372875E-01 (-0.1313337E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0508082 magnetization
Broyden mixing:
rms(total) = 0.44438E-01 rms(broyden)= 0.44414E-01
rms(prec ) = 0.92381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.3772 1.1530 1.1530 1.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3067.64350210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24142604
PAW double counting = 5549.06720274 -5487.55103604
entropy T*S EENTRO = 0.01312666
eigenvalues EBANDS = -582.75341682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25882999 eV
energy without entropy = -89.27195665 energy(sigma->0) = -89.26320555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.1135143E-01 (-0.4613607E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0396105 magnetization
Broyden mixing:
rms(total) = 0.32493E-01 rms(broyden)= 0.32480E-01
rms(prec ) = 0.59646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.3748 2.3748 0.9125 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3076.66870596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61962520
PAW double counting = 5602.05213979 -5540.55351278
entropy T*S EENTRO = 0.01434487
eigenvalues EBANDS = -574.07873919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24747856 eV
energy without entropy = -89.26182343 energy(sigma->0) = -89.25226019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2050928E-02 (-0.8774267E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0438010 magnetization
Broyden mixing:
rms(total) = 0.12041E-01 rms(broyden)= 0.12037E-01
rms(prec ) = 0.32761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
2.7434 2.1612 0.9568 1.2368 1.1794 1.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3078.66824867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57757852
PAW double counting = 5540.79002704 -5479.25232220
entropy T*S EENTRO = 0.01456519
eigenvalues EBANDS = -572.07849889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24952949 eV
energy without entropy = -89.26409469 energy(sigma->0) = -89.25438456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.2520453E-02 (-0.3642297E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0449813 magnetization
Broyden mixing:
rms(total) = 0.11473E-01 rms(broyden)= 0.11471E-01
rms(prec ) = 0.22688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
2.7274 2.7274 0.9555 1.3077 1.2094 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3081.33773850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65544476
PAW double counting = 5543.04136920 -5481.49520264
entropy T*S EENTRO = 0.01480634
eigenvalues EBANDS = -569.49809862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25204994 eV
energy without entropy = -89.26685628 energy(sigma->0) = -89.25698539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.4973413E-02 (-0.1183739E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0446157 magnetization
Broyden mixing:
rms(total) = 0.65053E-02 rms(broyden)= 0.65040E-02
rms(prec ) = 0.12735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
4.1727 2.5033 2.1540 1.1320 1.1320 0.9198 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3082.62574161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64725951
PAW double counting = 5529.36143449 -5467.80858522
entropy T*S EENTRO = 0.01554541
eigenvalues EBANDS = -568.21430546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25702336 eV
energy without entropy = -89.27256877 energy(sigma->0) = -89.26220516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2884708E-02 (-0.1106722E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0431845 magnetization
Broyden mixing:
rms(total) = 0.44694E-02 rms(broyden)= 0.44673E-02
rms(prec ) = 0.78011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
4.8387 2.5819 2.2973 1.1620 1.1620 0.9067 1.0810 1.0285 1.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3083.91783100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68424215
PAW double counting = 5540.05409398 -5478.50337080
entropy T*S EENTRO = 0.01597032
eigenvalues EBANDS = -566.96038222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25990807 eV
energy without entropy = -89.27587839 energy(sigma->0) = -89.26523151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2515441E-02 (-0.3854433E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0431958 magnetization
Broyden mixing:
rms(total) = 0.25107E-02 rms(broyden)= 0.25096E-02
rms(prec ) = 0.45142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
5.7710 2.6851 2.3006 1.6571 1.1132 1.1132 1.0961 1.0961 0.9056 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.12004068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68041118
PAW double counting = 5539.39559096 -5477.84594417
entropy T*S EENTRO = 0.01607413
eigenvalues EBANDS = -566.75588445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26242351 eV
energy without entropy = -89.27849764 energy(sigma->0) = -89.26778155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1572295E-02 (-0.2144879E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0438124 magnetization
Broyden mixing:
rms(total) = 0.25935E-02 rms(broyden)= 0.25926E-02
rms(prec ) = 0.37309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
6.5266 3.1083 2.4533 2.0957 1.1490 1.1490 0.9244 1.0261 1.0261 1.0632
1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.11320765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67180817
PAW double counting = 5538.00677534 -5476.45663795
entropy T*S EENTRO = 0.01618619
eigenvalues EBANDS = -566.75628943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26399580 eV
energy without entropy = -89.28018199 energy(sigma->0) = -89.26939120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.8369023E-03 (-0.1466910E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0438209 magnetization
Broyden mixing:
rms(total) = 0.99633E-03 rms(broyden)= 0.99470E-03
rms(prec ) = 0.16165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
6.7334 3.1064 2.2715 2.2715 1.0712 1.0712 1.1349 1.1349 1.2156 1.0586
0.9489 0.7714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.14080453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67016907
PAW double counting = 5539.16624874 -5477.61651221
entropy T*S EENTRO = 0.01642232
eigenvalues EBANDS = -566.72772561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26483270 eV
energy without entropy = -89.28125502 energy(sigma->0) = -89.27030681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2438571E-03 (-0.3365869E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0436959 magnetization
Broyden mixing:
rms(total) = 0.87213E-03 rms(broyden)= 0.87172E-03
rms(prec ) = 0.13185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9683
7.2803 3.6028 2.6025 2.2059 1.5909 1.0400 1.0400 1.1401 1.1401 1.0626
1.0626 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.11032627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66929391
PAW double counting = 5539.35211534 -5477.80228615
entropy T*S EENTRO = 0.01648650
eigenvalues EBANDS = -566.75772941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26507656 eV
energy without entropy = -89.28156306 energy(sigma->0) = -89.27057206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1981214E-03 (-0.2321092E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0436880 magnetization
Broyden mixing:
rms(total) = 0.44774E-03 rms(broyden)= 0.44737E-03
rms(prec ) = 0.71688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
7.4985 3.9873 2.5522 2.2336 1.0757 1.0757 1.4321 1.2428 1.2428 1.1781
1.1781 0.9193 0.9193 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.10917268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66942315
PAW double counting = 5539.75772523 -5478.20779199
entropy T*S EENTRO = 0.01655383
eigenvalues EBANDS = -566.75938173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26527468 eV
energy without entropy = -89.28182851 energy(sigma->0) = -89.27079262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5635226E-04 (-0.9675014E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0437300 magnetization
Broyden mixing:
rms(total) = 0.37811E-03 rms(broyden)= 0.37781E-03
rms(prec ) = 0.59196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
7.9660 4.6434 2.7314 2.7314 1.9310 1.6617 1.0613 1.0613 1.1299 1.1299
1.0836 1.0836 0.9078 0.9078 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.09959819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66879192
PAW double counting = 5539.38194969 -5477.83199221
entropy T*S EENTRO = 0.01659777
eigenvalues EBANDS = -566.76844953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26533104 eV
energy without entropy = -89.28192880 energy(sigma->0) = -89.27086362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.4420687E-04 (-0.1006309E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0437047 magnetization
Broyden mixing:
rms(total) = 0.30395E-03 rms(broyden)= 0.30359E-03
rms(prec ) = 0.46927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
8.0956 4.7417 2.8501 2.6022 1.9625 1.6050 1.0641 1.0641 1.0888 1.0888
1.0980 1.0980 0.9059 0.9059 0.8336 0.6060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.10432109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66919593
PAW double counting = 5539.34016285 -5477.79033667
entropy T*S EENTRO = 0.01669463
eigenvalues EBANDS = -566.76414041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26537524 eV
energy without entropy = -89.28206987 energy(sigma->0) = -89.27094012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9930804E-06 (-0.2209243E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0437047 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.73221833
-Hartree energ DENC = -3084.10626235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66928742
PAW double counting = 5539.38978841 -5477.83996864
entropy T*S EENTRO = 0.01671231
eigenvalues EBANDS = -566.76230291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26537624 eV
energy without entropy = -89.28208854 energy(sigma->0) = -89.27094700
--------------------------------------------------------------------------------------------------------
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 -79.4870 2 -79.0908 3 -80.0423 4 -80.7807 5 -93.2142
6 -92.8063 7 -93.5987 8 -92.7994 9 -39.7292 10 -39.6913
11 -39.3088 12 -39.3163 13 -40.1261 14 -40.1178 15 -38.8669
16 -39.1013 17 -39.2382 18 -44.5161
E-fermi : -5.1817 XC(G=0): -2.5869 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1818 2.00000
2 -24.2116 2.00000
3 -23.5792 2.00000
4 -22.9464 2.00000
5 -14.3352 2.00000
6 -13.3719 2.00000
7 -13.0108 2.00000
8 -11.8032 2.00000
9 -10.6549 2.00000
10 -10.2440 2.00000
11 -9.6575 2.00000
12 -9.2837 2.00000
13 -9.2019 2.00000
14 -8.6974 2.00000
15 -8.6193 2.00000
16 -8.3254 2.00000
17 -8.1430 2.00000
18 -7.5820 2.00000
19 -7.2992 2.00000
20 -7.0594 2.00000
21 -6.7103 2.00000
22 -6.4098 2.00000
23 -6.1287 2.00000
24 -5.5711 2.01891
25 -5.3386 1.97202
26 -0.0883 -0.00000
27 -0.0448 -0.00000
28 0.1897 0.00000
29 0.6530 0.00000
30 0.9090 0.00000
31 1.1920 0.00000
32 1.2919 0.00000
33 1.4456 0.00000
34 1.5513 0.00000
35 1.6732 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1824 2.00000
2 -24.2119 2.00000
3 -23.5798 2.00000
4 -22.9468 2.00000
5 -14.3353 2.00000
6 -13.3724 2.00000
7 -13.0110 2.00000
8 -11.8040 2.00000
9 -10.6544 2.00000
10 -10.2444 2.00000
11 -9.6581 2.00000
12 -9.2839 2.00000
13 -9.2041 2.00000
14 -8.6961 2.00000
15 -8.6200 2.00000
16 -8.3262 2.00000
17 -8.1437 2.00000
18 -7.5825 2.00000
19 -7.2999 2.00000
20 -7.0609 2.00000
21 -6.7109 2.00000
22 -6.4118 2.00000
23 -6.1300 2.00000
24 -5.5720 2.01864
25 -5.3395 1.97428
26 -0.0954 -0.00000
27 0.0921 -0.00000
28 0.2658 0.00000
29 0.6506 0.00000
30 0.7571 0.00000
31 1.0209 0.00000
32 1.2077 0.00000
33 1.3738 0.00000
34 1.5424 0.00000
35 1.7227 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1823 2.00000
2 -24.2121 2.00000
3 -23.5797 2.00000
4 -22.9468 2.00000
5 -14.3344 2.00000
6 -13.3727 2.00000
7 -13.0134 2.00000
8 -11.8030 2.00000
9 -10.6518 2.00000
10 -10.2390 2.00000
11 -9.6603 2.00000
12 -9.2980 2.00000
13 -9.2033 2.00000
14 -8.6956 2.00000
15 -8.6201 2.00000
16 -8.3239 2.00000
17 -8.1431 2.00000
18 -7.5814 2.00000
19 -7.2942 2.00000
20 -7.0558 2.00000
21 -6.7066 2.00000
22 -6.4090 2.00000
23 -6.1344 2.00000
24 -5.5757 2.01760
25 -5.3457 1.98994
26 -0.0554 -0.00000
27 0.0059 -0.00000
28 0.2341 0.00000
29 0.6675 0.00000
30 0.8554 0.00000
31 1.0536 0.00000
32 1.2106 0.00000
33 1.3746 0.00000
34 1.5657 0.00000
35 1.7305 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1824 2.00000
2 -24.2120 2.00000
3 -23.5797 2.00000
4 -22.9468 2.00000
5 -14.3354 2.00000
6 -13.3722 2.00000
7 -13.0110 2.00000
8 -11.8038 2.00000
9 -10.6550 2.00000
10 -10.2444 2.00000
11 -9.6583 2.00000
12 -9.2846 2.00000
13 -9.2026 2.00000
14 -8.6979 2.00000
15 -8.6198 2.00000
16 -8.3249 2.00000
17 -8.1438 2.00000
18 -7.5833 2.00000
19 -7.3007 2.00000
20 -7.0581 2.00000
21 -6.7114 2.00000
22 -6.4113 2.00000
23 -6.1291 2.00000
24 -5.5722 2.01858
25 -5.3392 1.97362
26 -0.1013 -0.00000
27 0.0330 -0.00000
28 0.2360 0.00000
29 0.6075 0.00000
30 0.7789 0.00000
31 1.1919 0.00000
32 1.3350 0.00000
33 1.3745 0.00000
34 1.4913 0.00000
35 1.7334 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1824 2.00000
2 -24.2120 2.00000
3 -23.5797 2.00000
4 -22.9468 2.00000
5 -14.3344 2.00000
6 -13.3728 2.00000
7 -13.0135 2.00000
8 -11.8032 2.00000
9 -10.6508 2.00000
10 -10.2389 2.00000
11 -9.6603 2.00000
12 -9.2979 2.00000
13 -9.2049 2.00000
14 -8.6936 2.00000
15 -8.6206 2.00000
16 -8.3243 2.00000
17 -8.1431 2.00000
18 -7.5809 2.00000
19 -7.2938 2.00000
20 -7.0568 2.00000
21 -6.7064 2.00000
22 -6.4102 2.00000
23 -6.1353 2.00000
24 -5.5756 2.01763
25 -5.3459 1.99047
26 -0.0284 -0.00000
27 0.1065 -0.00000
28 0.2917 0.00000
29 0.6180 0.00000
30 0.8678 0.00000
31 1.0116 0.00000
32 1.1442 0.00000
33 1.3025 0.00000
34 1.4348 0.00000
35 1.6301 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1823 2.00000
2 -24.2120 2.00000
3 -23.5796 2.00000
4 -22.9469 2.00000
5 -14.3344 2.00000
6 -13.3726 2.00000
7 -13.0135 2.00000
8 -11.8031 2.00000
9 -10.6514 2.00000
10 -10.2389 2.00000
11 -9.6605 2.00000
12 -9.2985 2.00000
13 -9.2035 2.00000
14 -8.6954 2.00000
15 -8.6202 2.00000
16 -8.3230 2.00000
17 -8.1432 2.00000
18 -7.5817 2.00000
19 -7.2946 2.00000
20 -7.0542 2.00000
21 -6.7067 2.00000
22 -6.4099 2.00000
23 -6.1342 2.00000
24 -5.5759 2.01754
25 -5.3457 1.99003
26 -0.0693 -0.00000
27 0.0119 -0.00000
28 0.3098 0.00000
29 0.6921 0.00000
30 0.8876 0.00000
31 1.0321 0.00000
32 1.3181 0.00000
33 1.3382 0.00000
34 1.4777 0.00000
35 1.5450 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1824 2.00000
2 -24.2120 2.00000
3 -23.5798 2.00000
4 -22.9467 2.00000
5 -14.3354 2.00000
6 -13.3723 2.00000
7 -13.0110 2.00000
8 -11.8040 2.00000
9 -10.6541 2.00000
10 -10.2443 2.00000
11 -9.6583 2.00000
12 -9.2844 2.00000
13 -9.2042 2.00000
14 -8.6959 2.00000
15 -8.6201 2.00000
16 -8.3253 2.00000
17 -8.1440 2.00000
18 -7.5827 2.00000
19 -7.3003 2.00000
20 -7.0593 2.00000
21 -6.7113 2.00000
22 -6.4124 2.00000
23 -6.1295 2.00000
24 -5.5723 2.01856
25 -5.3395 1.97439
26 -0.1338 -0.00000
27 0.1297 -0.00000
28 0.3650 0.00000
29 0.6229 0.00000
30 0.8551 0.00000
31 0.9818 0.00000
32 1.2393 0.00000
33 1.3550 0.00000
34 1.5276 0.00000
35 1.5793 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.1819 2.00000
2 -24.2116 2.00000
3 -23.5793 2.00000
4 -22.9464 2.00000
5 -14.3341 2.00000
6 -13.3724 2.00000
7 -13.0132 2.00000
8 -11.8029 2.00000
9 -10.6503 2.00000
10 -10.2384 2.00000
11 -9.6602 2.00000
12 -9.2980 2.00000
13 -9.2049 2.00000
14 -8.6932 2.00000
15 -8.6201 2.00000
16 -8.3229 2.00000
17 -8.1429 2.00000
18 -7.5807 2.00000
19 -7.2937 2.00000
20 -7.0548 2.00000
21 -6.7062 2.00000
22 -6.4105 2.00000
23 -6.1343 2.00000
24 -5.5753 2.01770
25 -5.3458 1.99010
26 -0.0818 -0.00000
27 0.1295 -0.00000
28 0.3422 0.00000
29 0.6631 0.00000
30 0.9386 0.00000
31 1.1195 0.00000
32 1.2100 0.00000
33 1.3245 0.00000
34 1.4522 0.00000
35 1.5695 0.00000
--------------------------------------------------------------------------------------------------------
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
13.646 -16.718 -0.046 -0.023 0.014 0.058 0.029 -0.018
-16.718 20.511 0.058 0.030 -0.018 -0.074 -0.038 0.023
-0.046 0.058 -10.219 0.014 -0.043 12.618 -0.018 0.058
-0.023 0.030 0.014 -10.207 0.057 -0.018 12.602 -0.076
0.014 -0.018 -0.043 0.057 -10.299 0.058 -0.076 12.725
0.058 -0.074 12.618 -0.018 0.058 -15.498 0.025 -0.078
0.029 -0.038 -0.018 12.602 -0.076 0.025 -15.477 0.102
-0.018 0.023 0.058 -0.076 12.725 -0.078 0.102 -15.641
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.160 0.081 -0.051 0.065 0.033 -0.020
0.569 0.140 0.150 0.076 -0.047 0.030 0.015 -0.009
0.160 0.150 2.281 -0.030 0.081 0.293 -0.020 0.059
0.081 0.076 -0.030 2.283 -0.112 -0.019 0.281 -0.078
-0.051 -0.047 0.081 -0.112 2.442 0.059 -0.078 0.403
0.065 0.030 0.293 -0.019 0.059 0.043 -0.006 0.017
0.033 0.015 -0.020 0.281 -0.078 -0.006 0.040 -0.022
-0.020 -0.009 0.059 -0.078 0.403 0.017 -0.022 0.074
------------------------ 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 93.93328 1353.44336 -328.64649 -96.11307 -115.63234 -659.17645
Hartree 844.44572 1710.82428 528.84401 -53.97150 -77.72466 -461.55938
E(xc) -204.22362 -203.20539 -204.54448 -0.02027 -0.20039 -0.61206
Local -1525.74125 -3604.19871 -797.07882 143.51290 188.50301 1104.63451
n-local 13.63566 15.86387 14.78654 -2.75193 1.01320 2.66394
augment 8.07034 5.66390 8.31827 0.82251 0.10550 0.34516
Kinetic 760.05151 709.64551 768.52827 9.25277 3.85782 12.33695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2953086 -4.4301228 -2.2596404 0.7314265 -0.0778668 -1.3673218
in kB -3.6774914 -7.0978423 -3.6203446 1.1718750 -0.1247564 -2.1906920
external PRESSURE = -4.7985594 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
-----------------------------------------------------------------------------------------------
-.539E+02 0.198E+03 0.715E+02 0.597E+02 -.217E+03 -.810E+02 -.593E+01 0.188E+02 0.958E+01 -.160E-02 -.297E-02 -.623E-03
-.104E+03 -.428E+02 0.110E+03 0.977E+02 0.452E+02 -.114E+03 0.582E+01 -.224E+01 0.387E+01 -.154E-02 0.496E-02 -.158E-02
0.658E+02 0.707E+02 -.187E+03 -.591E+02 -.787E+02 0.204E+03 -.670E+01 0.805E+01 -.168E+02 -.810E-03 0.122E-02 0.746E-03
0.108E+03 -.103E+03 0.414E+02 -.971E+02 0.822E+02 -.607E+02 -.112E+02 0.205E+02 0.194E+02 -.360E-03 0.391E-02 -.131E-02
0.117E+03 0.148E+03 -.106E+02 -.118E+03 -.150E+03 0.975E+01 0.149E+01 0.245E+01 0.797E+00 0.244E-03 -.252E-03 -.978E-04
-.173E+03 0.640E+02 0.482E+02 0.177E+03 -.647E+02 -.486E+02 -.384E+01 0.581E+00 0.299E+00 -.134E-02 -.759E-03 -.158E-03
0.966E+02 -.797E+02 -.145E+03 -.988E+02 0.809E+02 0.148E+03 0.215E+01 -.111E+01 -.333E+01 -.237E-04 0.101E-02 0.925E-04
-.531E+02 -.145E+03 0.607E+02 0.602E+02 0.153E+03 -.643E+02 -.690E+01 -.742E+01 0.359E+01 -.131E-02 0.376E-02 -.118E-02
0.995E+01 0.418E+02 -.285E+02 -.997E+01 -.443E+02 0.303E+02 0.173E-01 0.255E+01 -.188E+01 -.751E-05 -.481E-03 0.895E-05
0.448E+02 0.169E+02 0.274E+02 -.471E+02 -.168E+02 -.292E+02 0.243E+01 -.688E-02 0.193E+01 -.587E-04 -.109E-03 -.143E-03
-.309E+02 0.205E+02 0.418E+02 0.321E+02 -.216E+02 -.445E+02 -.121E+01 0.121E+01 0.267E+01 0.776E-05 -.252E-03 -.396E-03
-.465E+02 0.836E+01 -.270E+02 0.486E+02 -.840E+01 0.294E+02 -.215E+01 0.993E-01 -.228E+01 0.207E-03 0.369E-04 0.233E-03
0.509E+02 -.118E+02 -.174E+02 -.542E+02 0.122E+02 0.177E+02 0.321E+01 -.394E+00 -.202E+00 0.491E-04 0.315E-03 -.101E-04
-.117E+02 -.243E+02 -.482E+02 0.134E+02 0.257E+02 0.508E+02 -.168E+01 -.136E+01 -.244E+01 0.159E-05 0.386E-03 0.143E-03
0.774E+01 -.447E+02 0.121E+02 -.891E+01 0.467E+02 -.121E+02 0.123E+01 -.216E+01 -.782E-01 0.272E-04 0.251E-04 -.161E-03
-.935E+01 -.210E+02 0.466E+02 0.991E+01 0.214E+02 -.497E+02 -.239E+00 -.490E+00 0.299E+01 -.147E-03 0.546E-03 0.647E-04
-.381E+02 -.287E+02 -.205E+02 0.403E+02 0.297E+02 0.223E+02 -.208E+01 -.946E+00 -.200E+01 -.329E-03 0.534E-03 -.255E-03
0.433E+02 -.978E+02 0.699E+01 -.454E+02 0.105E+03 -.781E+01 0.201E+01 -.761E+01 0.855E+00 0.226E-03 0.692E-03 -.318E-03
-----------------------------------------------------------------------------------------------
0.236E+02 -.305E+02 -.170E+02 0.142E-13 0.426E-13 0.728E-13 -.236E+02 0.305E+02 0.170E+02 -.677E-02 0.126E-01 -.495E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71298 2.27266 4.88433 -0.061054 0.071011 0.009507
5.34605 4.83821 4.31405 -0.144875 0.131017 -0.060953
3.22491 3.57950 6.69346 -0.014631 0.030689 -0.052593
3.27490 5.95465 5.35606 -0.145323 -0.077857 0.129920
3.30956 2.24192 5.71938 -0.025137 -0.094687 -0.046353
5.92969 3.33091 4.48953 -0.093193 -0.037733 -0.057412
2.84249 5.15324 6.78409 -0.087664 0.039758 0.091107
5.08844 6.51244 4.28615 0.210401 -0.032046 0.000995
3.29256 1.04317 6.60633 -0.001964 0.090534 -0.052984
2.13178 2.25182 4.79008 0.167047 -0.002763 0.078223
6.50138 2.78017 3.23118 -0.003540 0.151202 -0.065101
6.94904 3.28908 5.57406 0.007278 0.059499 0.061203
1.37895 5.34395 6.88461 -0.160234 0.011469 0.134303
3.60064 5.77758 7.89262 0.004415 -0.030700 0.115604
4.14463 7.74582 4.44627 0.058524 -0.127618 -0.085316
5.23846 6.73928 2.81649 0.313497 -0.054715 -0.048861
6.12754 6.97154 5.26093 0.087418 0.021814 -0.176336
3.00685 6.89925 5.28097 -0.110967 -0.148874 0.025046
-----------------------------------------------------------------------------------
total drift: -0.013947 0.029473 0.007594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2653762351 eV
energy without entropy= -89.2820885447 energy(sigma->0) = -89.27094700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.231 2.975 0.004 4.211
3 1.236 2.977 0.005 4.217
4 1.251 2.946 0.010 4.207
5 0.672 0.952 0.302 1.926
6 0.668 0.953 0.310 1.931
7 0.678 0.962 0.292 1.933
8 0.664 0.898 0.215 1.777
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 9.15 15.64 1.14 25.94
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.816
User time (sec): 157.996
System time (sec): 0.820
Elapsed time (sec): 159.020
Maximum memory used (kb): 892120.
Average memory used (kb): N/A
Minor page faults: 172750
Major page faults: 0
Voluntary context switches: 3109