iterations/neb0_image03_iter56_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 2024.09.29 23:05:13
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 0.468 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.63 8 1.66
3 0.331 0.373 0.664- 7 1.64 5 1.64
4 0.315 0.619 0.585- 18 0.98 7 1.64
5 0.330 0.239 0.569- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.591 0.331 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.273 0.519 0.707- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.527 0.641 0.390- 16 1.48 15 1.48 17 1.49 2 1.66
9 0.328 0.120 0.659- 5 1.49
10 0.213 0.240 0.476- 5 1.50
11 0.659 0.265 0.320- 6 1.49
12 0.685 0.351 0.550- 6 1.50
13 0.124 0.515 0.720- 7 1.49
14 0.339 0.561 0.834- 7 1.49
15 0.390 0.694 0.375- 8 1.48
16 0.604 0.691 0.274- 8 1.48
17 0.590 0.691 0.516- 8 1.49
18 0.311 0.717 0.591- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468272060 0.230278830 0.479739610
0.531350130 0.475791290 0.386251660
0.331152250 0.372611570 0.664058470
0.314890920 0.619069180 0.584649910
0.330211940 0.238848300 0.569043100
0.590950020 0.331389160 0.434489600
0.272749400 0.519379430 0.707416770
0.527486190 0.641324070 0.390056680
0.328385550 0.120496410 0.659416050
0.212604480 0.240242310 0.476493010
0.659129550 0.265065270 0.319759750
0.684875390 0.350655660 0.549842660
0.124337370 0.514995880 0.720092850
0.338775840 0.560559850 0.834005630
0.389509430 0.693880460 0.374993180
0.604411010 0.690741980 0.273817510
0.589882270 0.690515590 0.516019590
0.311112320 0.716672710 0.590911950
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)
0.46827206 0.23027883 0.47973961
0.53135013 0.47579129 0.38625166
0.33115225 0.37261157 0.66405847
0.31489092 0.61906918 0.58464991
0.33021194 0.23884830 0.56904310
0.59095002 0.33138916 0.43448960
0.27274940 0.51937943 0.70741677
0.52748619 0.64132407 0.39005668
0.32838555 0.12049641 0.65941605
0.21260448 0.24024231 0.47649301
0.65912955 0.26506527 0.31975975
0.68487539 0.35065566 0.54984266
0.12433737 0.51499588 0.72009285
0.33877584 0.56055985 0.83400563
0.38950943 0.69388046 0.37499318
0.60441101 0.69074198 0.27381751
0.58988227 0.69051559 0.51601959
0.31111232 0.71667271 0.59091195
position of ions in cartesian coordinates (Angst):
4.68272060 2.30278830 4.79739610
5.31350130 4.75791290 3.86251660
3.31152250 3.72611570 6.64058470
3.14890920 6.19069180 5.84649910
3.30211940 2.38848300 5.69043100
5.90950020 3.31389160 4.34489600
2.72749400 5.19379430 7.07416770
5.27486190 6.41324070 3.90056680
3.28385550 1.20496410 6.59416050
2.12604480 2.40242310 4.76493010
6.59129550 2.65065270 3.19759750
6.84875390 3.50655660 5.49842660
1.24337370 5.14995880 7.20092850
3.38775840 5.60559850 8.34005630
3.89509430 6.93880460 3.74993180
6.04411010 6.90741980 2.73817510
5.89882270 6.90515590 5.16019590
3.11112320 7.16672710 5.90911950
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4054 (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) : 0.3677406E+03 (-0.1431917E+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 = 984.50087547
-Hartree energ DENC = -2778.36140936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03524269
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00733675
eigenvalues EBANDS = -271.15163880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.74055124 eV
energy without entropy = 367.74788799 energy(sigma->0) = 367.74299683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638481E+03 (-0.3505867E+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 = 984.50087547
-Hartree energ DENC = -2778.36140936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03524269
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144991
eigenvalues EBANDS = -635.00853268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89244403 eV
energy without entropy = 3.89099411 energy(sigma->0) = 3.89196072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9923040E+02 (-0.9889874E+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 = 984.50087547
-Hartree energ DENC = -2778.36140936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03524269
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02056420
eigenvalues EBANDS = -734.25804593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.33795494 eV
energy without entropy = -95.35851914 energy(sigma->0) = -95.34480967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4714849E+01 (-0.4704480E+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 = 984.50087547
-Hartree energ DENC = -2778.36140936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03524269
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02728251
eigenvalues EBANDS = -738.97961314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05280383 eV
energy without entropy = -100.08008635 energy(sigma->0) = -100.06189800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9234438E-01 (-0.9230538E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6706652 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2778.36140936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03524269
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02674970
eigenvalues EBANDS = -739.07142471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14514822 eV
energy without entropy = -100.17189792 energy(sigma->0) = -100.15406478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8583208E+01 (-0.3063844E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1136958 magnetization
Broyden mixing:
rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2881.44503040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71810578
PAW double counting = 3105.82919792 -3044.24435491
entropy T*S EENTRO = 0.02662523
eigenvalues EBANDS = -632.58251031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56194002 eV
energy without entropy = -91.58856525 energy(sigma->0) = -91.57081510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8455028E+00 (-0.1854538E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0240541 magnetization
Broyden mixing:
rms(total) = 0.48354E+00 rms(broyden)= 0.48347E+00
rms(prec ) = 0.59333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.1446 1.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2908.54515089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83018413
PAW double counting = 4736.98211864 -4675.52186996
entropy T*S EENTRO = 0.02633580
eigenvalues EBANDS = -606.62408164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71643727 eV
energy without entropy = -90.74277306 energy(sigma->0) = -90.72521587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4053434E+00 (-0.5760205E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0478078 magnetization
Broyden mixing:
rms(total) = 0.16487E+00 rms(broyden)= 0.16486E+00
rms(prec ) = 0.23062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1943 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2923.91700261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06962643
PAW double counting = 5457.69288552 -5396.23310143
entropy T*S EENTRO = 0.02525249
eigenvalues EBANDS = -592.08478097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31109390 eV
energy without entropy = -90.33634639 energy(sigma->0) = -90.31951140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9483351E-01 (-0.1428255E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0509268 magnetization
Broyden mixing:
rms(total) = 0.43594E-01 rms(broyden)= 0.43568E-01
rms(prec ) = 0.90694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.3712 1.1103 1.1103 1.4771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2940.32686113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09504654
PAW double counting = 5755.30384938 -5693.89910247
entropy T*S EENTRO = 0.02485170
eigenvalues EBANDS = -576.55007107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21626039 eV
energy without entropy = -90.24111209 energy(sigma->0) = -90.22454429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8077813E-02 (-0.4894251E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0396935 magnetization
Broyden mixing:
rms(total) = 0.33128E-01 rms(broyden)= 0.33113E-01
rms(prec ) = 0.57479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
2.3669 2.3669 0.9274 1.1368 1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2949.74194080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47908926
PAW double counting = 5790.00644396 -5728.61506486
entropy T*S EENTRO = 0.02452839
eigenvalues EBANDS = -567.49726519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20818258 eV
energy without entropy = -90.23271097 energy(sigma->0) = -90.21635871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3894332E-02 (-0.8227592E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0437230 magnetization
Broyden mixing:
rms(total) = 0.12068E-01 rms(broyden)= 0.12064E-01
rms(prec ) = 0.31374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
2.6949 2.1863 0.9693 1.2461 1.1890 1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2951.15414092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42438737
PAW double counting = 5729.39773787 -5667.96610972
entropy T*S EENTRO = 0.02495513
eigenvalues EBANDS = -566.07493331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21207691 eV
energy without entropy = -90.23703204 energy(sigma->0) = -90.22039529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3123652E-02 (-0.5275781E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0465734 magnetization
Broyden mixing:
rms(total) = 0.13229E-01 rms(broyden)= 0.13223E-01
rms(prec ) = 0.23657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.6701 2.6701 0.9692 1.1656 1.1656 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2953.66343824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49544984
PAW double counting = 5730.27364523 -5668.83152840
entropy T*S EENTRO = 0.02498528
eigenvalues EBANDS = -563.65034093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21520056 eV
energy without entropy = -90.24018584 energy(sigma->0) = -90.22352899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3092457E-02 (-0.1770520E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0444937 magnetization
Broyden mixing:
rms(total) = 0.73432E-02 rms(broyden)= 0.73406E-02
rms(prec ) = 0.14908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
3.7225 2.3679 2.3141 0.9363 1.0945 1.0945 1.0246 1.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2954.62460143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49267163
PAW double counting = 5719.71949105 -5658.27610324
entropy T*S EENTRO = 0.02440571
eigenvalues EBANDS = -562.69018341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21829302 eV
energy without entropy = -90.24269873 energy(sigma->0) = -90.22642826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3471957E-02 (-0.1214746E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0435060 magnetization
Broyden mixing:
rms(total) = 0.56449E-02 rms(broyden)= 0.56433E-02
rms(prec ) = 0.91175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
4.4855 2.4414 2.4414 1.1579 1.1579 1.0857 0.8855 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.17460037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53204939
PAW double counting = 5730.20221220 -5668.75817394
entropy T*S EENTRO = 0.02402847
eigenvalues EBANDS = -561.18330738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22176498 eV
energy without entropy = -90.24579344 energy(sigma->0) = -90.22977447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2393565E-02 (-0.3292131E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0432271 magnetization
Broyden mixing:
rms(total) = 0.37628E-02 rms(broyden)= 0.37621E-02
rms(prec ) = 0.59352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
5.3496 2.6933 2.1452 1.6790 1.1502 1.1502 0.9097 1.0174 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.48520110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53244073
PAW double counting = 5728.98136087 -5667.53905403
entropy T*S EENTRO = 0.02396541
eigenvalues EBANDS = -560.87369708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22415854 eV
energy without entropy = -90.24812395 energy(sigma->0) = -90.23214701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1702063E-02 (-0.6848028E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0451803 magnetization
Broyden mixing:
rms(total) = 0.37372E-02 rms(broyden)= 0.37340E-02
rms(prec ) = 0.51156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8674
6.0749 2.8650 2.5467 1.7791 1.0106 1.0106 1.1312 1.1312 1.1114 0.9564
0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.31482495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51254395
PAW double counting = 5723.74775205 -5662.30155509
entropy T*S EENTRO = 0.02402875
eigenvalues EBANDS = -561.02983196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22586061 eV
energy without entropy = -90.24988935 energy(sigma->0) = -90.23387019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6128514E-03 (-0.1462662E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0444793 magnetization
Broyden mixing:
rms(total) = 0.19800E-02 rms(broyden)= 0.19794E-02
rms(prec ) = 0.25644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8359
6.2290 2.8999 2.4283 1.8389 1.0787 1.0787 1.2375 1.2375 1.1321 1.1321
0.8882 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.50406887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52098145
PAW double counting = 5728.33366452 -5666.88995226
entropy T*S EENTRO = 0.02385941
eigenvalues EBANDS = -560.84698437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22647346 eV
energy without entropy = -90.25033287 energy(sigma->0) = -90.23442659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3733176E-03 (-0.1120733E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0441379 magnetization
Broyden mixing:
rms(total) = 0.86535E-03 rms(broyden)= 0.86387E-03
rms(prec ) = 0.12340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
7.1156 3.8326 2.5972 2.1929 1.4329 1.0545 1.0545 1.1037 1.1037 0.9226
0.9226 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.46130029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51820892
PAW double counting = 5729.28659079 -5667.84258429
entropy T*S EENTRO = 0.02370524
eigenvalues EBANDS = -560.88749381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22684677 eV
energy without entropy = -90.25055201 energy(sigma->0) = -90.23474852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1404359E-03 (-0.1072132E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0441518 magnetization
Broyden mixing:
rms(total) = 0.71125E-03 rms(broyden)= 0.71115E-03
rms(prec ) = 0.94766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9277
7.2498 3.9915 2.5561 2.2790 1.6805 1.1278 1.1278 1.0540 1.0540 1.1050
1.1050 0.9333 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.45144843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51746764
PAW double counting = 5729.48384881 -5668.03981169
entropy T*S EENTRO = 0.02367970
eigenvalues EBANDS = -560.89674990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22698721 eV
energy without entropy = -90.25066691 energy(sigma->0) = -90.23488044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6856518E-04 (-0.1324640E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0442507 magnetization
Broyden mixing:
rms(total) = 0.41038E-03 rms(broyden)= 0.41011E-03
rms(prec ) = 0.55702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
7.5894 4.2542 2.6438 2.6438 1.9051 1.1157 1.1157 1.0080 1.0080 1.2811
1.1640 1.1640 0.9632 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.42915731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51646958
PAW double counting = 5728.77422431 -5667.32985807
entropy T*S EENTRO = 0.02368602
eigenvalues EBANDS = -560.91844699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22705578 eV
energy without entropy = -90.25074180 energy(sigma->0) = -90.23495112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4679751E-04 (-0.8394057E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0442748 magnetization
Broyden mixing:
rms(total) = 0.29369E-03 rms(broyden)= 0.29347E-03
rms(prec ) = 0.38608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9894
7.8309 4.5510 2.7591 2.7591 2.0476 1.6322 1.0992 1.0992 1.0323 1.0323
1.1378 1.1378 0.9437 0.9437 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.42494982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51660489
PAW double counting = 5728.53930702 -5667.09500369
entropy T*S EENTRO = 0.02365903
eigenvalues EBANDS = -560.92274666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22710257 eV
energy without entropy = -90.25076160 energy(sigma->0) = -90.23498891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9214210E-05 (-0.2633022E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0442748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 984.50087547
-Hartree energ DENC = -2956.42809667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51672004
PAW double counting = 5728.51119244 -5667.06692988
entropy T*S EENTRO = 0.02362445
eigenvalues EBANDS = -560.91964883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22711179 eV
energy without entropy = -90.25073623 energy(sigma->0) = -90.23498660
--------------------------------------------------------------------------------------------------------
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 -79.6129 2 -79.5327 3 -79.7083 4 -79.7511 5 -93.1472
6 -93.0464 7 -93.0088 8 -92.5144 9 -39.6838 10 -39.6809
11 -39.5651 12 -39.5674 13 -39.5464 14 -39.5823 15 -39.4534
16 -39.3754 17 -39.5607 18 -44.0492
E-fermi : -5.6877 XC(G=0): -2.6308 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3260 2.00000
2 -23.9652 2.00000
3 -23.6011 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.665 -16.743 -0.050 -0.021 0.008 0.063 0.027 -0.011
-16.743 20.544 0.064 0.027 -0.011 -0.081 -0.034 0.014
-0.050 0.064 -10.243 0.012 -0.037 12.652 -0.016 0.050
-0.021 0.027 0.012 -10.239 0.060 -0.016 12.647 -0.080
0.008 -0.011 -0.037 0.060 -10.323 0.050 -0.080 12.759
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0.027 -0.034 -0.016 12.647 -0.080 0.022 -15.540 0.108
-0.011 0.014 0.050 -0.080 12.759 -0.067 0.108 -15.690
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.175 0.073 -0.029 0.071 0.030 -0.012
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0.175 0.165 2.275 -0.025 0.072 0.289 -0.017 0.051
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-0.012 -0.005 0.051 -0.083 0.398 0.015 -0.023 0.073
------------------------ 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 -77.98322 1186.62034 -124.13835 -69.28696 -59.22890 -652.00375
Hartree 712.04110 1549.27619 695.11756 -50.58075 -40.45419 -467.97640
E(xc) -204.52026 -203.29766 -204.51400 -0.02299 -0.02637 -0.41067
Local -1228.94785 -3270.44293 -1167.44106 117.61602 99.76730 1106.88448
n-local 16.71541 16.14260 16.44018 -0.45866 -0.26656 0.21291
augment 8.12523 5.51442 8.17537 0.15007 -0.01558 0.49761
Kinetic 764.13506 705.19937 767.16334 3.23911 -0.66846 11.55636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9014806 -3.4546141 -1.6638936 0.6558503 -0.8927679 -1.2394627
in kB -4.6486864 -5.5349045 -2.6658526 1.0507884 -1.4303724 -1.9858390
external PRESSURE = -4.2831478 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.198E+03 0.634E+02 0.459E+02 -.218E+03 -.722E+02 -.346E+01 0.208E+02 0.880E+01 -.310E-03 -.396E-03 0.218E-03
-.488E+02 -.402E+02 0.139E+03 0.379E+02 0.371E+02 -.149E+03 0.109E+02 0.325E+01 0.107E+02 0.119E-03 0.106E-02 0.293E-03
0.330E+02 0.628E+02 -.153E+03 -.209E+02 -.658E+02 0.163E+03 -.122E+02 0.282E+01 -.103E+02 -.721E-03 0.131E-02 0.482E-03
0.618E+02 -.136E+03 0.300E+02 -.522E+02 0.116E+03 -.576E+02 -.958E+01 0.203E+02 0.274E+02 -.648E-03 -.740E-04 0.108E-03
0.117E+03 0.139E+03 -.993E+01 -.119E+03 -.141E+03 0.993E+01 0.231E+01 0.223E+01 0.210E-02 -.231E-03 0.151E-03 0.352E-03
-.169E+03 0.618E+02 0.323E+02 0.172E+03 -.623E+02 -.324E+02 -.358E+01 0.463E+00 0.905E-01 0.495E-03 -.894E-03 0.401E-03
0.101E+03 -.513E+02 -.155E+03 -.103E+03 0.534E+02 0.158E+03 0.148E+01 -.239E+01 -.191E+01 -.135E-03 0.121E-02 -.284E-03
-.428E+02 -.144E+03 0.529E+02 0.433E+02 0.148E+03 -.538E+02 -.611E+00 -.476E+01 0.874E+00 -.474E-03 0.151E-02 0.160E-03
0.101E+02 0.420E+02 -.287E+02 -.101E+02 -.445E+02 0.306E+02 0.194E-01 0.249E+01 -.194E+01 -.695E-04 -.121E-03 0.772E-04
0.451E+02 0.155E+02 0.268E+02 -.475E+02 -.155E+02 -.286E+02 0.244E+01 -.262E-01 0.195E+01 -.927E-04 0.575E-04 0.469E-04
-.330E+02 0.241E+02 0.368E+02 0.344E+02 -.254E+02 -.392E+02 -.144E+01 0.141E+01 0.244E+01 0.942E-04 -.871E-04 -.873E-04
-.447E+02 0.274E+01 -.290E+02 0.465E+02 -.235E+01 0.313E+02 -.193E+01 -.389E+00 -.237E+01 0.141E-03 0.510E-04 0.150E-03
0.497E+02 -.453E+01 -.175E+02 -.529E+02 0.438E+01 0.178E+02 0.314E+01 0.766E-01 -.248E+00 0.512E-04 0.125E-03 0.495E-04
-.908E+01 -.168E+02 -.481E+02 0.105E+02 0.176E+02 0.509E+02 -.143E+01 -.875E+00 -.270E+01 -.886E-04 0.108E-03 -.206E-04
0.260E+02 -.304E+02 0.261E+02 -.289E+02 0.314E+02 -.266E+02 0.296E+01 -.107E+01 0.296E+00 -.115E-03 0.421E-04 0.124E-03
-.236E+02 -.243E+02 0.343E+02 0.255E+02 0.254E+02 -.370E+02 -.161E+01 -.106E+01 0.249E+01 -.124E-05 0.114E-03 -.868E-04
-.301E+02 -.289E+02 -.238E+02 0.314E+02 0.300E+02 0.265E+02 -.130E+01 -.101E+01 -.263E+01 -.975E-04 0.806E-04 0.108E-03
0.129E+02 -.104E+03 -.823E+01 -.132E+02 0.111E+03 0.857E+01 0.222E+00 -.804E+01 -.271E+00 -.154E-04 -.828E-03 0.270E-04
-----------------------------------------------------------------------------------------------
0.137E+02 -.343E+02 -.327E+02 0.107E-13 0.853E-13 0.231E-13 -.137E+02 0.343E+02 0.327E+02 -.210E-02 0.341E-02 0.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68272 2.30279 4.79740 0.016176 0.177703 0.045899
5.31350 4.75791 3.86252 -0.044884 0.091520 0.002733
3.31152 3.72612 6.64058 -0.092010 -0.083766 0.045318
3.14891 6.19069 5.84650 0.030805 0.781415 -0.208117
3.30212 2.38848 5.69043 0.036794 -0.042182 -0.002746
5.90950 3.31389 4.34490 0.003186 -0.062876 -0.009759
2.72749 5.19379 7.07417 -0.108128 -0.232974 0.292089
5.27486 6.41324 3.90057 -0.042493 -0.148379 -0.077161
3.28386 1.20496 6.59416 -0.034567 -0.024783 -0.052962
2.12604 2.40242 4.76493 0.080574 0.015695 0.088803
6.59130 2.65065 3.19760 -0.025830 0.045570 0.046834
6.84875 3.50656 5.49843 -0.102806 0.004381 -0.088302
1.24337 5.14996 7.20093 -0.005488 -0.072910 0.070942
3.38776 5.60560 8.34006 -0.028028 -0.033888 0.086924
3.89509 6.93880 3.74993 0.062443 -0.000882 -0.176116
6.04411 6.90742 2.73818 0.272352 0.056969 -0.173902
5.89882 6.90516 5.16020 0.031906 0.062217 0.035373
3.11112 7.16673 5.90912 -0.050003 -0.532831 0.074149
-----------------------------------------------------------------------------------
total drift: 0.004098 -0.004993 -0.009415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2271117868 eV
energy without entropy= -90.2507362326 energy(sigma->0) = -90.23498660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.005 4.208
2 1.232 2.976 0.005 4.212
3 1.233 2.982 0.005 4.219
4 1.244 2.959 0.010 4.212
5 0.671 0.954 0.305 1.930
6 0.670 0.952 0.305 1.927
7 0.674 0.970 0.310 1.954
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 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.094
User time (sec): 158.854
System time (sec): 1.240
Elapsed time (sec): 160.366
Maximum memory used (kb): 888972.
Average memory used (kb): N/A
Minor page faults: 176366
Major page faults: 0
Voluntary context switches: 3734