./iterations/neb0_image01_iter274_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 09:17:32
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.553 0.479 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.687- 5 1.65 7 1.65
4 0.274 0.629 0.618- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.594 0.340 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.644- 5 1.49
10 0.207 0.256 0.485- 5 1.49
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.494 0.744- 7 1.49
14 0.320 0.549 0.860- 7 1.49
15 0.410 0.684 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.677 0.618- 4 0.97
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)
0.461587110 0.260304640 0.480408790
0.552618690 0.479024230 0.349946710
0.322370780 0.367633460 0.686889860
0.274300340 0.628935790 0.617667650
0.327035940 0.248050900 0.573599730
0.594419570 0.339676970 0.426557410
0.253806740 0.510716900 0.731672350
0.540947470 0.642990420 0.358498990
0.333734150 0.117309450 0.644305160
0.207227000 0.256440230 0.484853590
0.660973790 0.251693670 0.327057570
0.682914740 0.372419330 0.542499270
0.106397290 0.493518410 0.744340630
0.319500940 0.549316170 0.860121420
0.409530780 0.684145190 0.302390030
0.652558040 0.705038050 0.281260980
0.550911490 0.688764550 0.501433420
0.359251040 0.676539280 0.617554330
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)
0.46158711 0.26030464 0.48040879
0.55261869 0.47902423 0.34994671
0.32237078 0.36763346 0.68688986
0.27430034 0.62893579 0.61766765
0.32703594 0.24805090 0.57359973
0.59441957 0.33967697 0.42655741
0.25380674 0.51071690 0.73167235
0.54094747 0.64299042 0.35849899
0.33373415 0.11730945 0.64430516
0.20722700 0.25644023 0.48485359
0.66097379 0.25169367 0.32705757
0.68291474 0.37241933 0.54249927
0.10639729 0.49351841 0.74434063
0.31950094 0.54931617 0.86012142
0.40953078 0.68414519 0.30239003
0.65255804 0.70503805 0.28126098
0.55091149 0.68876455 0.50143342
0.35925104 0.67653928 0.61755433
position of ions in cartesian coordinates (Angst):
4.61587110 2.60304640 4.80408790
5.52618690 4.79024230 3.49946710
3.22370780 3.67633460 6.86889860
2.74300340 6.28935790 6.17667650
3.27035940 2.48050900 5.73599730
5.94419570 3.39676970 4.26557410
2.53806740 5.10716900 7.31672350
5.40947470 6.42990420 3.58498990
3.33734150 1.17309450 6.44305160
2.07227000 2.56440230 4.84853590
6.60973790 2.51693670 3.27057570
6.82914740 3.72419330 5.42499270
1.06397290 4.93518410 7.44340630
3.19500940 5.49316170 8.60121420
4.09530780 6.84145190 3.02390030
6.52558040 7.05038050 2.81260980
5.50911490 6.88764550 5.01433420
3.59251040 6.76539280 6.17554330
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3622122E+03 (-0.1432524E+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 = 837.40717010
-Hartree energ DENC = -2632.97719312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80034264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00972133
eigenvalues EBANDS = -274.75264542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.21221353 eV
energy without entropy = 362.20249219 energy(sigma->0) = 362.20897308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3589013E+03 (-0.3466465E+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 = 837.40717010
-Hartree energ DENC = -2632.97719312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80034264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145317
eigenvalues EBANDS = -633.64566986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31092092 eV
energy without entropy = 3.30946775 energy(sigma->0) = 3.31043653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9896053E+02 (-0.9861767E+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 = 837.40717010
-Hartree energ DENC = -2632.97719312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80034264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02098139
eigenvalues EBANDS = -732.62573191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64961291 eV
energy without entropy = -95.67059429 energy(sigma->0) = -95.65660670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4537346E+01 (-0.4525168E+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 = 837.40717010
-Hartree energ DENC = -2632.97719312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80034264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03170595
eigenvalues EBANDS = -737.17380214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18695857 eV
energy without entropy = -100.21866453 energy(sigma->0) = -100.19752722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8829312E-01 (-0.8825088E-01)
number of electron 50.0000164 magnetization
augmentation part 2.6684421 magnetization
Broyden mixing:
rms(total) = 0.22137E+01 rms(broyden)= 0.22127E+01
rms(prec ) = 0.27241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2632.97719312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80034264
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03126460
eigenvalues EBANDS = -737.26165391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27525169 eV
energy without entropy = -100.30651629 energy(sigma->0) = -100.28567323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8587607E+01 (-0.3095804E+01)
number of electron 50.0000140 magnetization
augmentation part 2.1040216 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
1.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2735.77836714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55350800
PAW double counting = 3094.75714735 -3033.15933746
entropy T*S EENTRO = 0.01975735
eigenvalues EBANDS = -631.12267399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68764459 eV
energy without entropy = -91.70740194 energy(sigma->0) = -91.69423038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7963897E+00 (-0.1841929E+00)
number of electron 50.0000137 magnetization
augmentation part 2.0175347 magnetization
Broyden mixing:
rms(total) = 0.48317E+00 rms(broyden)= 0.48310E+00
rms(prec ) = 0.58894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
1.1444 1.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2761.61246537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61777073
PAW double counting = 4698.82517701 -4637.32928534
entropy T*S EENTRO = 0.01879766
eigenvalues EBANDS = -606.45357088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89125490 eV
energy without entropy = -90.91005255 energy(sigma->0) = -90.89752078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765878E+00 (-0.5518811E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0413821 magnetization
Broyden mixing:
rms(total) = 0.16881E+00 rms(broyden)= 0.16879E+00
rms(prec ) = 0.22895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2083 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2776.36638842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84356400
PAW double counting = 5398.83154153 -5337.33340261
entropy T*S EENTRO = 0.01836638
eigenvalues EBANDS = -592.55066924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51466708 eV
energy without entropy = -90.53303345 energy(sigma->0) = -90.52078920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8526233E-01 (-0.1357871E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0441768 magnetization
Broyden mixing:
rms(total) = 0.42655E-01 rms(broyden)= 0.42632E-01
rms(prec ) = 0.84328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.3759 1.1051 1.1051 1.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2792.42982517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88439139
PAW double counting = 5708.68953278 -5647.24729968
entropy T*S EENTRO = 0.01796646
eigenvalues EBANDS = -577.38649182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42940475 eV
energy without entropy = -90.44737121 energy(sigma->0) = -90.43539357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5081918E-02 (-0.4490351E-02)
number of electron 50.0000138 magnetization
augmentation part 2.0332937 magnetization
Broyden mixing:
rms(total) = 0.31464E-01 rms(broyden)= 0.31451E-01
rms(prec ) = 0.53545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2804 2.2804 0.9080 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2801.03602095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24850234
PAW double counting = 5743.62933887 -5682.19994815
entropy T*S EENTRO = 0.01778763
eigenvalues EBANDS = -569.12630386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42432283 eV
energy without entropy = -90.44211046 energy(sigma->0) = -90.43025204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3753779E-02 (-0.6402291E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0353607 magnetization
Broyden mixing:
rms(total) = 0.14260E-01 rms(broyden)= 0.14259E-01
rms(prec ) = 0.32616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.6761 1.9413 1.0532 1.1349 1.2333 1.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2802.02780043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20253922
PAW double counting = 5692.67146137 -5631.21016452
entropy T*S EENTRO = 0.01750345
eigenvalues EBANDS = -568.12393700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42807661 eV
energy without entropy = -90.44558006 energy(sigma->0) = -90.43391109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3573519E-02 (-0.7310852E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0401682 magnetization
Broyden mixing:
rms(total) = 0.13180E-01 rms(broyden)= 0.13169E-01
rms(prec ) = 0.23294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.6108 2.6108 0.9541 1.1228 1.1228 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2804.35852671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26892205
PAW double counting = 5689.37966741 -5627.90433860
entropy T*S EENTRO = 0.01715262
eigenvalues EBANDS = -565.87684820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43165013 eV
energy without entropy = -90.44880275 energy(sigma->0) = -90.43736767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2629172E-02 (-0.1658916E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0386567 magnetization
Broyden mixing:
rms(total) = 0.75672E-02 rms(broyden)= 0.75659E-02
rms(prec ) = 0.14576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
3.3275 2.5821 2.0268 0.9269 1.0858 1.0858 1.0862 1.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2805.27075457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25795263
PAW double counting = 5670.98092257 -5609.50382747
entropy T*S EENTRO = 0.01720590
eigenvalues EBANDS = -564.95809965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43427930 eV
energy without entropy = -90.45148520 energy(sigma->0) = -90.44001460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3037808E-02 (-0.1303593E-03)
number of electron 50.0000138 magnetization
augmentation part 2.0374175 magnetization
Broyden mixing:
rms(total) = 0.58492E-02 rms(broyden)= 0.58463E-02
rms(prec ) = 0.92072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
4.4164 2.4625 2.3659 1.1328 1.1328 1.0492 0.8998 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2806.66039342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29094163
PAW double counting = 5680.32664320 -5618.84993814
entropy T*S EENTRO = 0.01712330
eigenvalues EBANDS = -563.60401498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43731711 eV
energy without entropy = -90.45444041 energy(sigma->0) = -90.44302488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2016912E-02 (-0.3769483E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0363120 magnetization
Broyden mixing:
rms(total) = 0.45450E-02 rms(broyden)= 0.45438E-02
rms(prec ) = 0.67131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
5.2018 2.6553 2.3641 1.4847 1.0710 1.0710 1.0727 1.0727 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.19524093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30637808
PAW double counting = 5685.93891086 -5624.46556944
entropy T*S EENTRO = 0.01703300
eigenvalues EBANDS = -563.08316689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43933402 eV
energy without entropy = -90.45636703 energy(sigma->0) = -90.44501169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1497915E-02 (-0.8223175E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0383071 magnetization
Broyden mixing:
rms(total) = 0.35922E-02 rms(broyden)= 0.35879E-02
rms(prec ) = 0.49518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8870
6.0778 3.0314 2.5844 1.8414 1.0211 1.0211 1.1366 1.1366 1.0961 0.9348
0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.11118605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29049957
PAW double counting = 5680.38700389 -5618.90910665
entropy T*S EENTRO = 0.01698119
eigenvalues EBANDS = -563.15734517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44083194 eV
energy without entropy = -90.45781313 energy(sigma->0) = -90.44649233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7051909E-03 (-0.1363008E-04)
number of electron 50.0000138 magnetization
augmentation part 2.0382721 magnetization
Broyden mixing:
rms(total) = 0.24439E-02 rms(broyden)= 0.24436E-02
rms(prec ) = 0.31064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
6.4874 3.0601 2.4927 2.1169 1.0265 1.0265 1.1367 1.1367 0.9870 0.9870
0.8755 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.16658407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29007665
PAW double counting = 5682.18344427 -5620.70572862
entropy T*S EENTRO = 0.01701654
eigenvalues EBANDS = -563.10208320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44153713 eV
energy without entropy = -90.45855367 energy(sigma->0) = -90.44720931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2297496E-03 (-0.8605474E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0380080 magnetization
Broyden mixing:
rms(total) = 0.91671E-03 rms(broyden)= 0.91526E-03
rms(prec ) = 0.12694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9316
6.9056 3.4217 2.4757 2.4757 1.6152 1.0460 1.0460 1.1553 1.1553 1.0258
1.0258 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.13055579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28784993
PAW double counting = 5682.43629710 -5620.95838663
entropy T*S EENTRO = 0.01702060
eigenvalues EBANDS = -563.13631338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44176688 eV
energy without entropy = -90.45878748 energy(sigma->0) = -90.44744041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1804378E-03 (-0.3458721E-05)
number of electron 50.0000138 magnetization
augmentation part 2.0376472 magnetization
Broyden mixing:
rms(total) = 0.57041E-03 rms(broyden)= 0.56972E-03
rms(prec ) = 0.74890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.2941 4.0586 2.6810 2.2286 1.7711 1.0251 1.0251 1.1053 1.1053 1.0873
1.0873 0.9674 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.15028994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28935934
PAW double counting = 5684.10258515 -5622.62523170
entropy T*S EENTRO = 0.01701420
eigenvalues EBANDS = -563.11770567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44194732 eV
energy without entropy = -90.45896152 energy(sigma->0) = -90.44761872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2762495E-04 (-0.4477357E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0375863 magnetization
Broyden mixing:
rms(total) = 0.70019E-03 rms(broyden)= 0.70010E-03
rms(prec ) = 0.86821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.5098 4.1031 2.5287 2.1236 2.1236 1.0571 1.0571 1.2141 1.2141 1.4062
1.1371 1.1371 0.8790 0.8790 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.15634462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28987538
PAW double counting = 5684.28521987 -5622.80798082
entropy T*S EENTRO = 0.01701981
eigenvalues EBANDS = -563.11208585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44197494 eV
energy without entropy = -90.45899475 energy(sigma->0) = -90.44764821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4224529E-04 (-0.8321664E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0376218 magnetization
Broyden mixing:
rms(total) = 0.46418E-03 rms(broyden)= 0.46405E-03
rms(prec ) = 0.59290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.6529 4.6036 2.8267 2.7153 2.0788 1.4997 1.0346 1.0346 1.1098 1.1098
1.1127 1.1127 0.9100 0.9100 0.8958 0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.14151196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28935555
PAW double counting = 5683.01852194 -5621.54133812
entropy T*S EENTRO = 0.01701921
eigenvalues EBANDS = -563.12638510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44201719 eV
energy without entropy = -90.45903639 energy(sigma->0) = -90.44769026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7938690E-05 (-0.4691162E-06)
number of electron 50.0000138 magnetization
augmentation part 2.0376218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40717010
-Hartree energ DENC = -2807.13446797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28896147
PAW double counting = 5682.88068649 -5621.40338024
entropy T*S EENTRO = 0.01701237
eigenvalues EBANDS = -563.13315854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44202513 eV
energy without entropy = -90.45903750 energy(sigma->0) = -90.44769592
--------------------------------------------------------------------------------------------------------
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 -79.6879 2 -79.6913 3 -79.6411 4 -79.6377 5 -93.1292
6 -93.1222 7 -92.9863 8 -92.8600 9 -39.6478 10 -39.6364
11 -39.6467 12 -39.6350 13 -39.6175 14 -39.6078 15 -39.7721
16 -39.7716 17 -39.9104 18 -43.8933
E-fermi : -5.8236 XC(G=0): -2.6602 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1935 2.00000
2 -24.0008 2.00000
3 -23.6549 2.00000
4 -23.3314 2.00000
5 -14.0927 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.042 0.024 -0.001 -0.053 -0.031 0.001
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-0.019 0.024 0.018 -10.257 0.067 -0.025 12.671 -0.090
0.001 -0.001 -0.041 0.067 -10.341 0.055 -0.090 12.783
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.113 0.064 -0.001 0.046 0.026 -0.000
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-0.000 -0.000 0.057 -0.092 0.409 0.016 -0.026 0.077
------------------------ 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 -27.87950 854.31191 10.97273 -21.11063 -96.20218 -591.77469
Hartree 707.21410 1308.79119 791.13564 -38.01345 -55.30899 -424.94607
E(xc) -204.02286 -203.48097 -204.24367 0.12233 -0.08552 -0.31698
Local -1254.62343 -2720.72483 -1394.99401 68.50808 147.24365 1004.31058
n-local 17.04091 16.70210 15.70964 0.36635 -0.42442 -0.18182
augment 6.91927 6.63628 8.11439 -0.64106 0.24574 0.43673
Kinetic 744.27080 727.00650 762.17706 -9.27780 4.26903 12.33359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5476431 -3.2247682 -3.5951546 -0.0461821 -0.2626973 -0.1386479
in kB -5.6839534 -5.1666505 -5.7600753 -0.0739919 -0.4208876 -0.2221386
external PRESSURE = -5.5368931 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
-----------------------------------------------------------------------------------------------
-.263E+02 0.159E+03 0.565E+02 0.265E+02 -.173E+03 -.643E+02 -.263E+00 0.135E+02 0.784E+01 -.309E-03 -.105E-02 0.952E-04
-.484E+02 -.332E+02 0.143E+03 0.425E+02 0.276E+02 -.160E+03 0.591E+01 0.553E+01 0.171E+02 0.481E-03 0.309E-03 -.115E-02
0.120E+02 0.657E+02 -.148E+03 0.305E+00 -.701E+02 0.161E+03 -.123E+02 0.426E+01 -.137E+02 -.435E-03 -.217E-03 0.142E-03
0.997E+02 -.156E+03 0.406E+02 -.131E+03 0.159E+03 -.625E+02 0.312E+02 -.384E+01 0.220E+02 -.126E-02 0.861E-03 -.171E-03
0.104E+03 0.136E+03 0.925E+00 -.107E+03 -.139E+03 -.125E+01 0.277E+01 0.258E+01 0.348E+00 -.427E-03 -.939E-03 -.199E-03
-.156E+03 0.656E+02 0.164E+02 0.160E+03 -.666E+02 -.159E+02 -.365E+01 0.104E+01 -.539E+00 0.404E-03 -.685E-04 -.126E-03
0.888E+02 -.379E+02 -.140E+03 -.903E+02 0.395E+02 0.142E+03 0.147E+01 -.161E+01 -.231E+01 -.509E-03 0.152E-02 -.344E-03
-.235E+02 -.145E+03 0.395E+02 0.232E+02 0.148E+03 -.398E+02 0.390E+00 -.299E+01 0.274E+00 0.227E-04 0.226E-03 -.179E-03
0.674E+01 0.449E+02 -.218E+02 -.661E+01 -.477E+02 0.233E+02 -.145E+00 0.280E+01 -.151E+01 -.692E-04 -.151E-03 0.315E-04
0.443E+02 0.138E+02 0.267E+02 -.468E+02 -.136E+02 -.285E+02 0.251E+01 -.167E+00 0.188E+01 -.853E-04 -.807E-04 0.475E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.325E+02 -.332E+02 -.143E+01 0.190E+01 0.216E+01 0.868E-04 -.129E-03 -.872E-04
-.419E+02 -.832E+00 -.301E+02 0.438E+02 0.148E+01 0.325E+02 -.185E+01 -.671E+00 -.242E+01 0.159E-03 -.168E-04 0.120E-03
0.487E+02 0.311E+00 -.170E+02 -.518E+02 -.655E+00 0.173E+02 0.314E+01 0.352E+00 -.274E+00 -.659E-04 0.617E-04 -.252E-06
-.890E+01 -.152E+02 -.457E+02 0.102E+02 0.160E+02 0.484E+02 -.137E+01 -.797E+00 -.270E+01 -.719E-05 0.105E-03 0.749E-04
0.279E+02 -.242E+02 0.247E+02 -.307E+02 0.251E+02 -.259E+02 0.281E+01 -.856E+00 0.119E+01 -.224E-04 0.768E-04 -.496E-04
-.298E+02 -.260E+02 0.231E+02 0.321E+02 0.273E+02 -.246E+02 -.233E+01 -.129E+01 0.162E+01 0.224E-04 0.816E-04 -.569E-04
-.164E+02 -.288E+02 -.245E+02 0.167E+02 0.298E+02 0.272E+02 -.275E+00 -.918E+00 -.279E+01 0.192E-05 0.133E-03 0.780E-04
-.688E+02 -.641E+02 -.415E+01 0.758E+02 0.682E+02 0.390E+01 -.706E+01 -.416E+01 0.199E+00 -.810E-03 -.272E-03 0.282E-04
-----------------------------------------------------------------------------------------------
-.195E+02 -.146E+02 -.284E+02 -.568E-13 -.284E-13 -.258E-13 0.195E+02 0.146E+02 0.284E+02 -.282E-02 0.453E-03 -.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61587 2.60305 4.80409 -0.047384 0.001678 0.030835
5.52619 4.79024 3.49947 0.042036 -0.079200 0.061029
3.22371 3.67633 6.86890 -0.010353 -0.095760 -0.110116
2.74300 6.28936 6.17668 0.083665 0.046619 0.059535
3.27036 2.48051 5.73600 0.029531 0.059462 0.024269
5.94420 3.39677 4.26557 -0.021516 0.052421 -0.010768
2.53807 5.10717 7.31672 -0.023350 -0.010267 0.073388
5.40947 6.42990 3.58499 0.027200 -0.000785 -0.002362
3.33734 1.17309 6.44305 -0.008026 0.034350 0.007578
2.07227 2.56440 4.84854 0.046862 0.013094 0.041501
6.60974 2.51694 3.27058 -0.000129 0.014992 0.032201
6.82915 3.72419 5.42499 -0.033248 -0.018708 -0.046474
1.06397 4.93518 7.44341 0.071070 0.006883 -0.017534
3.19501 5.49316 8.60121 -0.046417 -0.024113 -0.055038
4.09531 6.84145 3.02390 -0.006241 0.042706 -0.007118
6.52558 7.05038 2.81261 -0.025797 0.005996 0.019002
5.50911 6.88765 5.01433 -0.012803 -0.008345 -0.046605
3.59251 6.76539 6.17554 -0.065100 -0.041022 -0.053322
-----------------------------------------------------------------------------------
total drift: -0.022642 0.013920 0.013024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4420251257 eV
energy without entropy= -90.4590374974 energy(sigma->0) = -90.44769592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.218
2 1.234 2.973 0.005 4.212
3 1.237 2.969 0.005 4.211
4 1.246 2.941 0.011 4.198
5 0.670 0.952 0.304 1.927
6 0.670 0.955 0.308 1.932
7 0.675 0.959 0.297 1.931
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.762
User time (sec): 158.890
System time (sec): 0.872
Elapsed time (sec): 159.918
Maximum memory used (kb): 888764.
Average memory used (kb): N/A
Minor page faults: 172361
Major page faults: 0
Voluntary context switches: 2557