iterations/neb0_image08_iter197_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:41:03
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 0.227 0.493- 5 1.64 6 1.64
2 0.591 0.457 0.414- 6 1.64 8 1.65
3 0.314 0.349 0.678- 7 1.64 5 1.65
4 0.377 0.569 0.537- 8 1.63 7 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.299 0.450- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.512 0.598 0.449- 16 1.48 17 1.49 4 1.63 2 1.65
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.220 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.48
12 0.708 0.290 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.364 0.568 0.794- 7 1.49
15 0.313 0.901 0.472- 18 0.75
16 0.471 0.659 0.321- 8 1.48
17 0.604 0.686 0.528- 8 1.49
18 0.272 0.841 0.454- 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)
0.471162220 0.227376360 0.493342400
0.590565470 0.457094470 0.414217650
0.313624260 0.348656420 0.678042310
0.377121800 0.568661380 0.536797180
0.330152270 0.219701690 0.576546730
0.612692200 0.298839070 0.450036400
0.300139380 0.512112970 0.671919480
0.512245810 0.597582670 0.449424170
0.331195890 0.096612910 0.660105040
0.218393590 0.220281640 0.477770360
0.663686130 0.231060140 0.328173840
0.708347690 0.289533990 0.563661660
0.156687140 0.550882990 0.661316940
0.364301110 0.568194180 0.794053110
0.313340620 0.900575110 0.472263020
0.471159680 0.659236970 0.320851740
0.603677520 0.685527740 0.528288050
0.271593480 0.840587150 0.454247680
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)
0.47116222 0.22737636 0.49334240
0.59056547 0.45709447 0.41421765
0.31362426 0.34865642 0.67804231
0.37712180 0.56866138 0.53679718
0.33015227 0.21970169 0.57654673
0.61269220 0.29883907 0.45003640
0.30013938 0.51211297 0.67191948
0.51224581 0.59758267 0.44942417
0.33119589 0.09661291 0.66010504
0.21839359 0.22028164 0.47777036
0.66368613 0.23106014 0.32817384
0.70834769 0.28953399 0.56366166
0.15668714 0.55088299 0.66131694
0.36430111 0.56819418 0.79405311
0.31334062 0.90057511 0.47226302
0.47115968 0.65923697 0.32085174
0.60367752 0.68552774 0.52828805
0.27159348 0.84058715 0.45424768
position of ions in cartesian coordinates (Angst):
4.71162220 2.27376360 4.93342400
5.90565470 4.57094470 4.14217650
3.13624260 3.48656420 6.78042310
3.77121800 5.68661380 5.36797180
3.30152270 2.19701690 5.76546730
6.12692200 2.98839070 4.50036400
3.00139380 5.12112970 6.71919480
5.12245810 5.97582670 4.49424170
3.31195890 0.96612910 6.60105040
2.18393590 2.20281640 4.77770360
6.63686130 2.31060140 3.28173840
7.08347690 2.89533990 5.63661660
1.56687140 5.50882990 6.61316940
3.64301110 5.68194180 7.94053110
3.13340620 9.00575110 4.72263020
4.71159680 6.59236970 3.20851740
6.03677520 6.85527740 5.28288050
2.71593480 8.40587150 4.54247680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3738355E+03 (-0.1428019E+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 = 1071.79652628
-Hartree energ DENC = -2863.21960562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05245823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00853119
eigenvalues EBANDS = -267.52720087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.83552721 eV
energy without entropy = 373.82699601 energy(sigma->0) = 373.83268348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3703259E+03 (-0.3579765E+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 = 1071.79652628
-Hartree energ DENC = -2863.21960562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05245823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00179088
eigenvalues EBANDS = -637.84634359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.50964417 eV
energy without entropy = 3.50785329 energy(sigma->0) = 3.50904721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1001221E+03 (-0.9981823E+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 = 1071.79652628
-Hartree energ DENC = -2863.21960562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05245823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01434860
eigenvalues EBANDS = -737.98104628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.61250080 eV
energy without entropy = -96.62684940 energy(sigma->0) = -96.61728367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4640886E+01 (-0.4628677E+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 = 1071.79652628
-Hartree energ DENC = -2863.21960562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05245823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765698
eigenvalues EBANDS = -742.62524083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25338697 eV
energy without entropy = -101.27104395 energy(sigma->0) = -101.25927263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9104010E-01 (-0.9098320E-01)
number of electron 50.0000011 magnetization
augmentation part 2.7048007 magnetization
Broyden mixing:
rms(total) = 0.22714E+01 rms(broyden)= 0.22705E+01
rms(prec ) = 0.27750E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -2863.21960562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05245823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01732018
eigenvalues EBANDS = -742.71594413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34442706 eV
energy without entropy = -101.36174725 energy(sigma->0) = -101.35020046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8694125E+01 (-0.3103619E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1367077 magnetization
Broyden mixing:
rms(total) = 0.11888E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -2965.43329160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89706387
PAW double counting = 3157.33465046 -3095.73193926
entropy T*S EENTRO = 0.01944982
eigenvalues EBANDS = -637.16791263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65030186 eV
energy without entropy = -92.66975168 energy(sigma->0) = -92.65678513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8629068E+00 (-0.1739746E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0499971 magnetization
Broyden mixing:
rms(total) = 0.47897E+00 rms(broyden)= 0.47891E+00
rms(prec ) = 0.58243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1176 1.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -2991.96644398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08363139
PAW double counting = 4874.80566036 -4813.33209874
entropy T*S EENTRO = 0.01635691
eigenvalues EBANDS = -611.82617850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78739508 eV
energy without entropy = -91.80375199 energy(sigma->0) = -91.79284739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740770E+00 (-0.5365767E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0685054 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.22154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1953 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3007.52921884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38214283
PAW double counting = 5640.80611827 -5579.34458001
entropy T*S EENTRO = 0.01427822
eigenvalues EBANDS = -597.17373605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41331810 eV
energy without entropy = -91.42759633 energy(sigma->0) = -91.41807751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8130297E-01 (-0.1330010E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0710369 magnetization
Broyden mixing:
rms(total) = 0.41942E-01 rms(broyden)= 0.41922E-01
rms(prec ) = 0.84384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
2.4356 1.0985 1.0985 1.6811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3023.24998913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38599122
PAW double counting = 5940.98433953 -5879.57555987
entropy T*S EENTRO = 0.01407383
eigenvalues EBANDS = -582.32254819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33201513 eV
energy without entropy = -91.34608896 energy(sigma->0) = -91.33670641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8015933E-02 (-0.4493470E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0603666 magnetization
Broyden mixing:
rms(total) = 0.30193E-01 rms(broyden)= 0.30181E-01
rms(prec ) = 0.52569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
2.5048 2.5048 0.9563 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3033.10879970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77486780
PAW double counting = 5952.91366674 -5891.52017533
entropy T*S EENTRO = 0.01441431
eigenvalues EBANDS = -572.82965049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32399920 eV
energy without entropy = -91.33841351 energy(sigma->0) = -91.32880397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4850107E-02 (-0.1392241E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0680830 magnetization
Broyden mixing:
rms(total) = 0.15048E-01 rms(broyden)= 0.15039E-01
rms(prec ) = 0.29688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
2.8303 1.9716 1.9716 0.9462 1.1557 1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3034.23577639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67513155
PAW double counting = 5869.94904711 -5808.50656319
entropy T*S EENTRO = 0.01438042
eigenvalues EBANDS = -571.65674629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32884931 eV
energy without entropy = -91.34322972 energy(sigma->0) = -91.33364278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2795494E-02 (-0.2751948E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0679972 magnetization
Broyden mixing:
rms(total) = 0.10722E-01 rms(broyden)= 0.10721E-01
rms(prec ) = 0.18823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
3.6850 2.5012 2.1293 1.1634 1.1634 0.9420 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3037.21120394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78055949
PAW double counting = 5891.66927120 -5830.22641486
entropy T*S EENTRO = 0.01435681
eigenvalues EBANDS = -568.78989098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33164480 eV
energy without entropy = -91.34600161 energy(sigma->0) = -91.33643040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3662576E-02 (-0.2217402E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0646885 magnetization
Broyden mixing:
rms(total) = 0.50152E-02 rms(broyden)= 0.50099E-02
rms(prec ) = 0.90938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
4.1119 2.3606 2.3606 1.4086 0.9587 1.0898 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.02212961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80688319
PAW double counting = 5894.87195314 -5833.43200994
entropy T*S EENTRO = 0.01441571
eigenvalues EBANDS = -567.00609734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33530738 eV
energy without entropy = -91.34972308 energy(sigma->0) = -91.34011261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3340680E-02 (-0.8470446E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0662203 magnetization
Broyden mixing:
rms(total) = 0.30540E-02 rms(broyden)= 0.30514E-02
rms(prec ) = 0.52449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
5.6071 2.6902 2.3581 1.6664 0.9219 1.0383 1.0383 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.26445754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79390459
PAW double counting = 5894.19571279 -5832.75313402
entropy T*S EENTRO = 0.01446570
eigenvalues EBANDS = -566.75681704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33864806 eV
energy without entropy = -91.35311375 energy(sigma->0) = -91.34346996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1176023E-02 (-0.1901769E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0654799 magnetization
Broyden mixing:
rms(total) = 0.24718E-02 rms(broyden)= 0.24711E-02
rms(prec ) = 0.38503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
5.8575 2.7222 2.2079 1.9122 1.1370 1.1370 0.9519 0.9519 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.52528038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80118005
PAW double counting = 5897.56401796 -5836.12440061
entropy T*S EENTRO = 0.01446415
eigenvalues EBANDS = -566.50148272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33982408 eV
energy without entropy = -91.35428823 energy(sigma->0) = -91.34464546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9135692E-03 (-0.1563312E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0658026 magnetization
Broyden mixing:
rms(total) = 0.10252E-02 rms(broyden)= 0.10232E-02
rms(prec ) = 0.20518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
6.7916 3.2163 2.5546 1.9875 1.2868 1.1658 1.1658 0.9400 0.9400 1.0215
1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.44043819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79274915
PAW double counting = 5893.53457401 -5832.09300867
entropy T*S EENTRO = 0.01443580
eigenvalues EBANDS = -566.58072723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34073765 eV
energy without entropy = -91.35517345 energy(sigma->0) = -91.34554958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6763563E-03 (-0.6359866E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0657795 magnetization
Broyden mixing:
rms(total) = 0.13075E-02 rms(broyden)= 0.13074E-02
rms(prec ) = 0.17290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
7.0105 3.4835 2.5462 2.1430 1.7680 0.9973 0.9973 1.1434 1.1434 0.9460
0.9460 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.45193275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79258397
PAW double counting = 5894.08980357 -5832.64852004
entropy T*S EENTRO = 0.01443793
eigenvalues EBANDS = -566.56946416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34141400 eV
energy without entropy = -91.35585193 energy(sigma->0) = -91.34622665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2088280E-03 (-0.2275608E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0657777 magnetization
Broyden mixing:
rms(total) = 0.64658E-03 rms(broyden)= 0.64635E-03
rms(prec ) = 0.85715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1205
7.4713 4.3455 2.6332 2.6332 1.8005 1.0653 1.0653 1.3524 1.1663 1.1663
0.9621 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.41583078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79092253
PAW double counting = 5892.95810977 -5831.51647841
entropy T*S EENTRO = 0.01444922
eigenvalues EBANDS = -566.60447264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34162283 eV
energy without entropy = -91.35607205 energy(sigma->0) = -91.34643924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1171945E-03 (-0.2821165E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0656117 magnetization
Broyden mixing:
rms(total) = 0.61448E-03 rms(broyden)= 0.61390E-03
rms(prec ) = 0.78034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0698
7.6856 4.4829 2.5738 2.5738 1.7260 1.7260 1.0836 1.0836 1.1586 1.1586
0.9717 0.9717 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.41222043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79121465
PAW double counting = 5893.31145958 -5831.87011912
entropy T*S EENTRO = 0.01445808
eigenvalues EBANDS = -566.60821027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34174003 eV
energy without entropy = -91.35619810 energy(sigma->0) = -91.34655939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1073691E-04 (-0.2160221E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0656193 magnetization
Broyden mixing:
rms(total) = 0.34349E-03 rms(broyden)= 0.34346E-03
rms(prec ) = 0.43894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0570
7.7390 4.6394 2.6338 2.6338 1.9416 1.1677 1.1677 1.3170 1.3170 1.1902
1.1902 1.1186 0.9289 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.41871496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79157477
PAW double counting = 5893.58541638 -5832.14409376
entropy T*S EENTRO = 0.01445149
eigenvalues EBANDS = -566.60206217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34175076 eV
energy without entropy = -91.35620225 energy(sigma->0) = -91.34656793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1554783E-04 (-0.8362388E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0655973 magnetization
Broyden mixing:
rms(total) = 0.32872E-03 rms(broyden)= 0.32822E-03
rms(prec ) = 0.41791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0471
7.9085 4.8328 2.9081 2.5322 1.9655 1.1828 1.1828 1.4972 1.4972 1.1997
1.1997 1.2106 0.9493 0.9493 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.42377912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79190344
PAW double counting = 5893.48753031 -5832.04627341
entropy T*S EENTRO = 0.01444511
eigenvalues EBANDS = -566.59727012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34176631 eV
energy without entropy = -91.35621142 energy(sigma->0) = -91.34658135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3449813E-05 (-0.1184727E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0655973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.79652628
-Hartree energ DENC = -3039.42323659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79183912
PAW double counting = 5893.43831369 -5831.99707505
entropy T*S EENTRO = 0.01444845
eigenvalues EBANDS = -566.59773687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34176976 eV
energy without entropy = -91.35621822 energy(sigma->0) = -91.34658591
--------------------------------------------------------------------------------------------------------
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 -79.7061 2 -79.6714 3 -79.7277 4 -79.7334 5 -93.1644
6 -93.1243 7 -93.2083 8 -93.1315 9 -39.7081 10 -39.6509
11 -39.6765 12 -39.6199 13 -39.7287 14 -39.7379 15 -40.4428
16 -39.6617 17 -39.6343 18 -40.4430
E-fermi : -5.6966 XC(G=0): -2.6049 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.7994 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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--------------------------------------------------------------------------------------------------------
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
13.685 -16.768 -0.030 -0.020 0.000 0.038 0.025 -0.001
-16.768 20.576 0.039 0.025 -0.001 -0.049 -0.032 0.001
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-0.020 0.025 0.011 -10.251 0.062 -0.015 12.662 -0.082
0.000 -0.001 -0.038 0.062 -10.358 0.050 -0.082 12.806
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.051 -0.084 0.428 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 242.14792 1167.61829 -337.97173 -21.72428 -42.42771 -727.63851
Hartree 913.44483 1630.40205 495.56969 -24.45394 -33.08514 -473.17316
E(xc) -204.45043 -203.98439 -204.83659 0.10693 0.00507 -0.60458
Local -1731.25220 -3356.58398 -748.94220 50.00740 75.71562 1177.68506
n-local 14.39592 14.15916 15.14976 -0.76148 0.13467 0.82263
augment 7.59475 7.04741 8.03015 -0.01145 -0.00533 0.76888
Kinetic 747.34462 731.26327 761.94616 -3.33265 -0.41692 22.12747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2415445 -2.5451305 -3.5217114 -0.1694656 -0.0797305 -0.0121882
in kB -5.1935292 -4.0777505 -5.6424062 -0.2715139 -0.1277424 -0.0195276
external PRESSURE = -4.9712286 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.176E+03 0.632E+02 0.300E+02 -.189E+03 -.713E+02 -.916E-01 0.124E+02 0.807E+01 0.289E-04 0.149E-03 0.231E-03
-.160E+03 -.532E+02 0.137E+03 0.170E+03 0.572E+02 -.151E+03 -.107E+02 -.377E+01 0.141E+02 0.286E-03 0.181E-03 -.455E-03
0.952E+02 0.640E+02 -.193E+03 -.955E+02 -.713E+02 0.214E+03 0.270E+00 0.720E+01 -.206E+02 -.147E-03 -.416E-04 0.216E-03
0.916E+02 -.146E+03 0.251E+02 -.104E+03 0.151E+03 -.336E+02 0.121E+02 -.523E+01 0.892E+01 -.206E-03 0.217E-03 -.961E-04
0.113E+03 0.142E+03 -.869E+01 -.115E+03 -.144E+03 0.823E+01 0.245E+01 0.231E+01 0.460E+00 -.693E-03 0.927E-05 0.544E-03
-.162E+03 0.913E+02 0.373E+02 0.165E+03 -.924E+02 -.372E+02 -.333E+01 0.110E+01 -.532E-01 0.565E-03 0.116E-02 -.418E-03
0.101E+03 -.101E+03 -.131E+03 -.102E+03 0.102E+03 0.134E+03 0.163E+01 -.128E+01 -.261E+01 0.255E-03 0.163E-03 -.305E-03
-.660E+02 -.159E+03 0.672E+02 0.668E+02 0.162E+03 -.680E+02 -.617E+00 -.311E+01 0.718E+00 -.805E-04 -.697E-03 0.417E-04
0.923E+01 0.420E+02 -.284E+02 -.922E+01 -.446E+02 0.302E+02 -.268E-01 0.264E+01 -.180E+01 -.362E-04 -.427E-04 0.486E-04
0.442E+02 0.150E+02 0.291E+02 -.465E+02 -.150E+02 -.312E+02 0.236E+01 -.100E-01 0.209E+01 -.437E-04 0.348E-05 0.283E-04
-.282E+02 0.265E+02 0.398E+02 0.292E+02 -.280E+02 -.425E+02 -.110E+01 0.146E+01 0.264E+01 0.287E-04 0.306E-04 -.622E-04
-.437E+02 0.123E+02 -.296E+02 0.457E+02 -.125E+02 0.320E+02 -.203E+01 0.189E+00 -.241E+01 0.321E-04 0.599E-04 0.167E-04
0.494E+02 -.192E+02 -.973E+01 -.524E+02 0.201E+02 0.950E+01 0.306E+01 -.827E+00 0.227E+00 0.223E-04 0.260E-05 0.286E-04
-.836E+01 -.243E+02 -.482E+02 0.971E+01 0.255E+02 0.508E+02 -.137E+01 -.119E+01 -.261E+01 0.108E-04 0.249E-04 0.149E-04
-.177E+01 -.161E+02 0.144E+01 0.451E+01 0.201E+02 -.258E+00 -.278E+01 -.399E+01 -.120E+01 0.212E-04 -.328E-04 0.217E-04
0.533E+01 -.294E+02 0.455E+02 -.621E+01 0.307E+02 -.483E+02 0.894E+00 -.133E+01 0.279E+01 0.201E-04 -.106E-04 -.168E-04
-.347E+02 -.371E+02 -.169E+02 0.366E+02 0.389E+02 0.185E+02 -.192E+01 -.185E+01 -.166E+01 -.378E-04 -.186E-04 -.627E-05
0.240E+02 0.644E+01 0.124E+02 -.268E+02 -.104E+02 -.136E+02 0.279E+01 0.401E+01 0.120E+01 0.614E-04 0.669E-05 0.321E-04
-----------------------------------------------------------------------------------------------
-.161E+01 -.875E+01 -.833E+01 0.355E-14 0.165E-12 0.160E-13 0.162E+01 0.875E+01 0.834E+01 0.868E-04 0.116E-02 -.135E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71162 2.27376 4.93342 0.081981 -0.021043 -0.046356
5.90565 4.57094 4.14218 -0.074872 0.200200 -0.005642
3.13624 3.48656 6.78042 0.003646 -0.136703 0.014045
3.77122 5.68661 5.36797 -0.351362 -0.072006 0.352698
3.30152 2.19702 5.76547 -0.011756 0.010850 0.000822
6.12692 2.98839 4.50036 -0.057346 -0.092043 0.060971
3.00139 5.12113 6.71919 0.144626 0.233181 -0.265661
5.12246 5.97583 4.49424 0.225922 -0.045910 -0.064905
3.31196 0.96613 6.60105 -0.016696 0.051843 -0.015618
2.18394 2.20282 4.77770 0.023498 -0.032644 0.032814
6.63686 2.31060 3.28174 -0.014410 -0.017536 0.010702
7.08348 2.89534 5.63662 0.029814 -0.045690 0.020458
1.56687 5.50883 6.61317 0.058843 -0.014600 -0.005891
3.64301 5.68194 7.94053 -0.018447 -0.021971 -0.023521
3.13341 9.00575 4.72263 -0.035074 -0.036016 -0.016208
4.71160 6.59237 3.20852 0.007516 0.032962 0.000983
6.03678 6.85528 5.28288 -0.022521 -0.039518 -0.057125
2.71593 8.40587 4.54248 0.026636 0.046643 0.007433
-----------------------------------------------------------------------------------
total drift: 0.010983 0.005507 0.006671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3417697619 eV
energy without entropy= -91.3562182162 energy(sigma->0) = -91.34658591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.218
2 1.235 2.977 0.005 4.217
3 1.238 2.969 0.005 4.213
4 1.234 2.977 0.005 4.216
5 0.672 0.954 0.305 1.931
6 0.671 0.956 0.309 1.937
7 0.672 0.952 0.301 1.925
8 0.672 0.956 0.309 1.936
9 0.152 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 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
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 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.837
User time (sec): 158.057
System time (sec): 0.780
Elapsed time (sec): 159.021
Maximum memory used (kb): 881692.
Average memory used (kb): N/A
Minor page faults: 151195
Major page faults: 0
Voluntary context switches: 2166