./iterations/neb0_image09_iter231_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 07:16:46
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 0.472 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.404- 8 1.64 6 1.65
3 0.322 0.349 0.676- 5 1.65 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.297 0.557- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.799- 7 1.49
15 0.316 0.914 0.432- 18 0.75
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.858 0.468- 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)
0.472383490 0.215146080 0.493829320
0.570431190 0.451554300 0.404016650
0.322377420 0.349226350 0.676091060
0.375924500 0.579253870 0.543032860
0.333193030 0.214898620 0.581655820
0.606354270 0.296377790 0.445272730
0.300388790 0.512467090 0.672967190
0.511605860 0.597033400 0.452655850
0.334072190 0.096530750 0.671255170
0.218929260 0.211284460 0.486084130
0.659120760 0.228652810 0.324209700
0.705774780 0.297195990 0.556512890
0.155594470 0.543262010 0.659366150
0.358199490 0.567497510 0.798512180
0.316093880 0.914352310 0.432449370
0.474332200 0.673249180 0.331123450
0.614875040 0.666576460 0.534327110
0.280435520 0.857958990 0.467695980
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)
0.47238349 0.21514608 0.49382932
0.57043119 0.45155430 0.40401665
0.32237742 0.34922635 0.67609106
0.37592450 0.57925387 0.54303286
0.33319303 0.21489862 0.58165582
0.60635427 0.29637779 0.44527273
0.30038879 0.51246709 0.67296719
0.51160586 0.59703340 0.45265585
0.33407219 0.09653075 0.67125517
0.21892926 0.21128446 0.48608413
0.65912076 0.22865281 0.32420970
0.70577478 0.29719599 0.55651289
0.15559447 0.54326201 0.65936615
0.35819949 0.56749751 0.79851218
0.31609388 0.91435231 0.43244937
0.47433220 0.67324918 0.33112345
0.61487504 0.66657646 0.53432711
0.28043552 0.85795899 0.46769598
position of ions in cartesian coordinates (Angst):
4.72383490 2.15146080 4.93829320
5.70431190 4.51554300 4.04016650
3.22377420 3.49226350 6.76091060
3.75924500 5.79253870 5.43032860
3.33193030 2.14898620 5.81655820
6.06354270 2.96377790 4.45272730
3.00388790 5.12467090 6.72967190
5.11605860 5.97033400 4.52655850
3.34072190 0.96530750 6.71255170
2.18929260 2.11284460 4.86084130
6.59120760 2.28652810 3.24209700
7.05774780 2.97195990 5.56512890
1.55594470 5.43262010 6.59366150
3.58199490 5.67497510 7.98512180
3.16093880 9.14352310 4.32449370
4.74332200 6.73249180 3.31123450
6.14875040 6.66576460 5.34327110
2.80435520 8.57958990 4.67695980
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4066 (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) : 0.3740086E+03 (-0.1428063E+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 = 1065.67804984
-Hartree energ DENC = -2857.22146847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04475152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02026334
eigenvalues EBANDS = -267.23780305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.00861116 eV
energy without entropy = 373.98834782 energy(sigma->0) = 374.00185671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707144E+03 (-0.3581242E+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 = 1065.67804984
-Hartree energ DENC = -2857.22146847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04475152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147478
eigenvalues EBANDS = -637.93341137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29421429 eV
energy without entropy = 3.29273951 energy(sigma->0) = 3.29372270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000238E+03 (-0.9969457E+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 = 1065.67804984
-Hartree energ DENC = -2857.22146847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04475152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440569
eigenvalues EBANDS = -737.97016656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72960999 eV
energy without entropy = -96.74401569 energy(sigma->0) = -96.73441189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4531380E+01 (-0.4520681E+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 = 1065.67804984
-Hartree energ DENC = -2857.22146847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04475152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01781230
eigenvalues EBANDS = -742.50495290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26098973 eV
energy without entropy = -101.27880203 energy(sigma->0) = -101.26692717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8893494E-01 (-0.8889428E-01)
number of electron 49.9999921 magnetization
augmentation part 2.7013653 magnetization
Broyden mixing:
rms(total) = 0.22695E+01 rms(broyden)= 0.22686E+01
rms(prec ) = 0.27730E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -2857.22146847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04475152
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01746290
eigenvalues EBANDS = -742.59353845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34992468 eV
energy without entropy = -101.36738758 energy(sigma->0) = -101.35574564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8672390E+01 (-0.3098731E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1319562 magnetization
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -2959.23112372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88824218
PAW double counting = 3155.94063534 -3094.33413535
entropy T*S EENTRO = 0.01749745
eigenvalues EBANDS = -637.27185171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67753478 eV
energy without entropy = -92.69503223 energy(sigma->0) = -92.68336727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8676836E+00 (-0.1716190E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0464757 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1136 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -2985.51990540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06732521
PAW double counting = 4869.78139744 -4808.29883193
entropy T*S EENTRO = 0.01527788
eigenvalues EBANDS = -612.16831539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80985117 eV
energy without entropy = -91.82512904 energy(sigma->0) = -91.81494379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756149E+00 (-0.5450950E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0652456 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1937 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3001.11630690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37389999
PAW double counting = 5640.90236930 -5579.43241866
entropy T*S EENTRO = 0.01394743
eigenvalues EBANDS = -597.48892849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43423630 eV
energy without entropy = -91.44818373 energy(sigma->0) = -91.43888544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8073637E-01 (-0.1319036E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0674605 magnetization
Broyden mixing:
rms(total) = 0.42202E-01 rms(broyden)= 0.42181E-01
rms(prec ) = 0.84841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
2.4288 1.0967 1.0967 1.6694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3016.80593274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37714919
PAW double counting = 5941.09458533 -5879.67776773
entropy T*S EENTRO = 0.01390444
eigenvalues EBANDS = -582.66863943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35349992 eV
energy without entropy = -91.36740436 energy(sigma->0) = -91.35813474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8101859E-02 (-0.4380538E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0568789 magnetization
Broyden mixing:
rms(total) = 0.29914E-01 rms(broyden)= 0.29902E-01
rms(prec ) = 0.52799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
2.4719 2.4719 0.9445 1.1553 1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3026.53695364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76059351
PAW double counting = 5953.96228931 -5892.56064061
entropy T*S EENTRO = 0.01423518
eigenvalues EBANDS = -573.29812285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34539806 eV
energy without entropy = -91.35963324 energy(sigma->0) = -91.35014312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4328911E-02 (-0.1161216E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0636451 magnetization
Broyden mixing:
rms(total) = 0.13075E-01 rms(broyden)= 0.13068E-01
rms(prec ) = 0.29065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
2.8003 1.9405 1.9405 0.9485 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3027.82791174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67663855
PAW double counting = 5877.62561559 -5816.17892765
entropy T*S EENTRO = 0.01418693
eigenvalues EBANDS = -571.97252968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34972698 eV
energy without entropy = -91.36391390 energy(sigma->0) = -91.35445595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3277925E-02 (-0.2853684E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0643095 magnetization
Broyden mixing:
rms(total) = 0.10847E-01 rms(broyden)= 0.10846E-01
rms(prec ) = 0.18975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7579
3.4991 2.5304 2.0188 1.1451 1.1451 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3030.82092658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77268441
PAW double counting = 5892.19220783 -5830.74135684
entropy T*S EENTRO = 0.01414771
eigenvalues EBANDS = -569.08296245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35300490 eV
energy without entropy = -91.36715261 energy(sigma->0) = -91.35772080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3458574E-02 (-0.1221769E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0622897 magnetization
Broyden mixing:
rms(total) = 0.42246E-02 rms(broyden)= 0.42224E-02
rms(prec ) = 0.88208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
4.3140 2.5406 2.1609 1.3678 0.9466 1.0598 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3032.33852520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78492922
PAW double counting = 5891.45846455 -5830.00807561
entropy T*S EENTRO = 0.01419593
eigenvalues EBANDS = -567.58065339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35646347 eV
energy without entropy = -91.37065940 energy(sigma->0) = -91.36119545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3234264E-02 (-0.6870528E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0614143 magnetization
Broyden mixing:
rms(total) = 0.37947E-02 rms(broyden)= 0.37920E-02
rms(prec ) = 0.59864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
5.3607 2.6619 2.2545 1.4333 0.9264 1.1130 1.1130 1.0626 1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.01955203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79384834
PAW double counting = 5897.98946228 -5836.54098085
entropy T*S EENTRO = 0.01423905
eigenvalues EBANDS = -566.90991555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35969774 eV
energy without entropy = -91.37393679 energy(sigma->0) = -91.36444409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1325136E-02 (-0.1317267E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0612083 magnetization
Broyden mixing:
rms(total) = 0.32022E-02 rms(broyden)= 0.32018E-02
rms(prec ) = 0.46618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9909
6.2900 2.8607 2.3806 1.9483 1.1705 1.1705 0.9485 0.9485 1.0958 1.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.15544761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79545259
PAW double counting = 5898.42230709 -5836.97449066
entropy T*S EENTRO = 0.01421753
eigenvalues EBANDS = -566.77626285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36102288 eV
energy without entropy = -91.37524040 energy(sigma->0) = -91.36576205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1481275E-02 (-0.3241887E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0623668 magnetization
Broyden mixing:
rms(total) = 0.17294E-02 rms(broyden)= 0.17271E-02
rms(prec ) = 0.24853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0371
6.9121 3.2678 2.5631 2.0120 1.3276 1.1528 1.1528 0.9451 0.9451 1.0650
1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.04579054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78276948
PAW double counting = 5893.03659677 -5831.58636800
entropy T*S EENTRO = 0.01419812
eigenvalues EBANDS = -566.87711100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36250415 eV
energy without entropy = -91.37670227 energy(sigma->0) = -91.36723686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4229965E-03 (-0.6494798E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0623482 magnetization
Broyden mixing:
rms(total) = 0.11653E-02 rms(broyden)= 0.11648E-02
rms(prec ) = 0.15203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
7.0328 3.7006 2.7203 2.3253 1.7490 1.0755 1.0755 1.1011 1.1011 0.9176
0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.05659222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78295381
PAW double counting = 5893.53471103 -5832.08493627
entropy T*S EENTRO = 0.01421571
eigenvalues EBANDS = -566.86648024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36292715 eV
energy without entropy = -91.37714286 energy(sigma->0) = -91.36766572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2398486E-03 (-0.3986929E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0622042 magnetization
Broyden mixing:
rms(total) = 0.89678E-03 rms(broyden)= 0.89649E-03
rms(prec ) = 0.10931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0725
7.3995 4.2767 2.6778 2.4426 1.8308 1.1702 1.1702 1.0962 1.0962 0.9177
0.9177 0.9734 0.9734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.02872369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78189306
PAW double counting = 5893.30287220 -5831.85314404
entropy T*S EENTRO = 0.01421747
eigenvalues EBANDS = -566.89348302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36316699 eV
energy without entropy = -91.37738446 energy(sigma->0) = -91.36790615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3980218E-04 (-0.7163519E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0620258 magnetization
Broyden mixing:
rms(total) = 0.40043E-03 rms(broyden)= 0.40022E-03
rms(prec ) = 0.53429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0462
7.5732 4.3826 2.7428 2.3898 1.8524 1.0552 1.0552 1.2098 1.2098 1.1446
1.1446 0.9630 0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.04070728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78285049
PAW double counting = 5894.31571600 -5832.86637794
entropy T*S EENTRO = 0.01421521
eigenvalues EBANDS = -566.88210430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36320680 eV
energy without entropy = -91.37742201 energy(sigma->0) = -91.36794520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2944733E-04 (-0.6798700E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0620679 magnetization
Broyden mixing:
rms(total) = 0.17969E-03 rms(broyden)= 0.17921E-03
rms(prec ) = 0.24790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.8040 4.5935 2.6283 2.6283 1.9107 1.5149 1.0333 1.0333 1.1734 1.1734
1.1428 1.1428 0.9175 0.9175 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.03496008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78263881
PAW double counting = 5894.26704207 -5832.81762921
entropy T*S EENTRO = 0.01421106
eigenvalues EBANDS = -566.88773993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36323624 eV
energy without entropy = -91.37744731 energy(sigma->0) = -91.36797326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1205621E-04 (-0.2131736E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0620614 magnetization
Broyden mixing:
rms(total) = 0.23730E-03 rms(broyden)= 0.23727E-03
rms(prec ) = 0.30156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
7.9155 4.6960 2.6995 2.6995 1.9307 1.9307 1.0466 1.0466 1.1139 1.1139
0.9340 0.9340 1.0127 1.0127 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.03480069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78266922
PAW double counting = 5894.36732642 -5832.91797954
entropy T*S EENTRO = 0.01421107
eigenvalues EBANDS = -566.88787582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36324830 eV
energy without entropy = -91.37745937 energy(sigma->0) = -91.36798532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4065131E-05 (-0.4714048E-07)
number of electron 49.9999933 magnetization
augmentation part 2.0620614 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.67804984
-Hartree energ DENC = -3033.03427859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78262035
PAW double counting = 5894.45059327 -5833.00125146
entropy T*S EENTRO = 0.01421179
eigenvalues EBANDS = -566.88834876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36325237 eV
energy without entropy = -91.37746416 energy(sigma->0) = -91.36798963
--------------------------------------------------------------------------------------------------------
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 -79.7007 2 -79.7035 3 -79.7452 4 -79.7570 5 -93.1544
6 -93.1358 7 -93.1927 8 -93.1299 9 -39.6859 10 -39.6534
11 -39.6759 12 -39.6335 13 -39.7198 14 -39.7226 15 -40.3971
16 -39.6712 17 -39.6541 18 -40.4005
E-fermi : -5.7121 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.248 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.254 0.064 -0.017 12.667 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.794
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0.024 -0.030 -0.017 12.667 -0.086 0.023 -15.568 0.116
-0.002 0.003 0.050 -0.086 12.794 -0.067 0.116 -15.738
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.136 0.063 -0.005 0.055 0.026 -0.002
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0.136 0.126 2.260 -0.029 0.074 0.276 -0.018 0.051
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-0.002 -0.001 0.051 -0.087 0.415 0.014 -0.024 0.078
------------------------ 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 123.61534 1228.61318 -286.55259 -34.69832 -36.27138 -734.80221
Hartree 821.69127 1677.26487 534.07961 -31.66178 -23.24329 -474.25699
E(xc) -204.54140 -203.93937 -204.79680 0.05673 -0.08870 -0.66725
Local -1524.10523 -3463.24617 -837.17001 68.73679 56.17950 1183.31905
n-local 14.90007 14.03916 15.34392 -0.41660 0.33311 1.01920
augment 7.63151 6.96708 7.95573 0.00160 0.04759 0.79969
Kinetic 750.32051 729.77003 760.47010 -2.02413 3.11506 24.43717
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9548682 -2.9981692 -3.1369749 -0.0057146 0.0718815 -0.1513389
in kB -4.7342228 -4.8035987 -5.0259901 -0.0091559 0.1151669 -0.2424718
external PRESSURE = -4.8546039 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.183E+03 0.577E+02 0.349E+02 -.198E+03 -.654E+02 -.781E+00 0.159E+02 0.774E+01 0.720E-04 0.287E-03 0.250E-03
-.128E+03 -.445E+02 0.161E+03 0.133E+03 0.462E+02 -.179E+03 -.442E+01 -.175E+01 0.180E+02 0.114E-03 0.246E-03 -.396E-03
0.833E+02 0.572E+02 -.188E+03 -.811E+02 -.629E+02 0.207E+03 -.224E+01 0.571E+01 -.191E+02 -.405E-04 0.899E-05 0.642E-03
0.883E+02 -.157E+03 0.151E+02 -.100E+03 0.167E+03 -.228E+02 0.121E+02 -.968E+01 0.788E+01 0.459E-04 0.189E-03 0.806E-04
0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.141E+03 0.175E+02 0.272E+01 0.236E+01 0.920E-01 -.782E-03 0.325E-03 0.847E-03
-.166E+03 0.801E+02 0.406E+02 0.169E+03 -.815E+02 -.406E+02 -.324E+01 0.137E+01 -.679E-01 0.640E-03 0.819E-03 -.369E-03
0.106E+03 -.910E+02 -.131E+03 -.107E+03 0.928E+02 0.133E+03 0.177E+01 -.181E+01 -.227E+01 0.146E-03 -.311E-03 0.508E-04
-.764E+02 -.154E+03 0.598E+02 0.779E+02 0.157E+03 -.604E+02 -.143E+01 -.304E+01 0.558E+00 -.398E-05 -.266E-03 -.550E-04
0.923E+01 0.409E+02 -.309E+02 -.920E+01 -.434E+02 0.328E+02 -.194E-01 0.257E+01 -.194E+01 -.620E-04 -.495E-04 0.772E-04
0.451E+02 0.153E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.242E+01 0.880E-01 0.203E+01 -.804E-04 0.266E-05 0.320E-04
-.290E+02 0.257E+02 0.398E+02 0.301E+02 -.272E+02 -.425E+02 -.114E+01 0.147E+01 0.263E+01 0.635E-04 0.641E-05 -.862E-04
-.453E+02 0.904E+01 -.282E+02 0.474E+02 -.903E+01 0.305E+02 -.210E+01 -.925E-02 -.234E+01 0.661E-04 0.488E-04 0.354E-04
0.506E+02 -.168E+02 -.880E+01 -.537E+02 0.175E+02 0.851E+01 0.311E+01 -.664E+00 0.299E+00 -.576E-05 -.130E-04 0.518E-04
-.642E+01 -.236E+02 -.487E+02 0.765E+01 0.247E+02 0.514E+02 -.124E+01 -.118E+01 -.269E+01 0.116E-04 0.102E-04 0.348E-04
0.474E-01 -.130E+02 0.188E+02 0.225E+01 0.166E+02 -.211E+02 -.236E+01 -.372E+01 0.235E+01 0.245E-04 -.368E-04 0.281E-04
0.321E+01 -.320E+02 0.430E+02 -.402E+01 0.337E+02 -.456E+02 0.825E+00 -.166E+01 0.265E+01 0.211E-04 0.194E-04 -.311E-04
-.390E+02 -.331E+02 -.184E+02 0.412E+02 0.346E+02 0.201E+02 -.219E+01 -.148E+01 -.173E+01 -.315E-04 -.209E-05 0.244E-05
0.220E+02 0.770E+01 -.276E+01 -.243E+02 -.114E+02 0.504E+01 0.237E+01 0.375E+01 -.233E+01 0.518E-04 0.331E-05 0.267E-04
-----------------------------------------------------------------------------------------------
-.416E+01 -.823E+01 -.117E+02 -.462E-13 0.533E-13 0.515E-13 0.413E+01 0.822E+01 0.117E+02 0.250E-03 0.129E-02 0.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72383 2.15146 4.93829 -0.109583 -0.018668 0.072772
5.70431 4.51554 4.04017 -0.007090 -0.065441 0.025239
3.22377 3.49226 6.76091 0.003919 0.091627 0.006367
3.75924 5.79254 5.43033 -0.128402 -0.061909 0.105879
3.33193 2.14899 5.81656 0.051565 -0.036108 -0.066310
6.06354 2.96378 4.45273 0.045111 0.032456 -0.025829
3.00389 5.12467 6.72967 0.027406 -0.021067 -0.048354
5.11606 5.97033 4.52656 0.076048 0.017052 -0.051040
3.34072 0.96531 6.71255 0.012754 0.023679 0.012154
2.18929 2.11284 4.86084 -0.000914 0.002803 0.012049
6.59121 2.28653 3.24210 -0.000872 0.002196 0.001738
7.05775 2.97196 5.56513 -0.010409 0.006214 -0.013778
1.55594 5.43262 6.59366 -0.006032 -0.004197 0.014033
3.58199 5.67498 7.98512 -0.007649 -0.015063 -0.004465
3.16094 9.14352 4.32449 -0.056453 -0.078955 0.038492
4.74332 6.73249 3.31123 0.025972 0.017343 -0.021619
6.14875 6.66576 5.34327 0.031897 0.017147 -0.003355
2.80436 8.57959 4.67696 0.052734 0.090890 -0.053974
-----------------------------------------------------------------------------------
total drift: -0.023328 -0.017057 0.021290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3632523658 eV
energy without entropy= -91.3774641551 energy(sigma->0) = -91.36798963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.974 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.672 0.954 0.304 1.930
6 0.671 0.956 0.307 1.934
7 0.673 0.954 0.304 1.931
8 0.673 0.958 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
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): 157.767
User time (sec): 156.951
System time (sec): 0.816
Elapsed time (sec): 157.946
Maximum memory used (kb): 886472.
Average memory used (kb): N/A
Minor page faults: 164718
Major page faults: 0
Voluntary context switches: 2546