iterations/neb0_image01_iter299_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 10:27:19
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 0.461 0.259 0.481- 6 1.63 5 1.64
2 0.550 0.480 0.354- 6 1.64 8 1.64
3 0.323 0.365 0.688- 5 1.64 7 1.64
4 0.278 0.626 0.613- 18 0.97 7 1.66
5 0.327 0.246 0.575- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.592 0.340 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.335 0.116 0.646- 5 1.48
10 0.207 0.255 0.489- 5 1.48
11 0.659 0.253 0.328- 6 1.48
12 0.682 0.371 0.543- 6 1.49
13 0.109 0.492 0.739- 7 1.48
14 0.318 0.552 0.857- 7 1.48
15 0.411 0.689 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.692 0.501- 8 1.50
18 0.359 0.679 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)
0.460585690 0.259254080 0.480780370
0.549719360 0.480147450 0.353816910
0.322878790 0.365238590 0.688130390
0.278183460 0.625526590 0.613402810
0.327399630 0.246071010 0.575395830
0.592317930 0.340066790 0.427696810
0.255286580 0.509291730 0.729132430
0.540690580 0.644248030 0.359158920
0.334861830 0.115834320 0.645856830
0.207234010 0.254609210 0.488643590
0.659347530 0.253385400 0.328027530
0.681618530 0.370936860 0.542615210
0.108517450 0.492188930 0.739247530
0.317623730 0.551953010 0.856899970
0.411231500 0.689209230 0.301552140
0.653552510 0.703812470 0.281968970
0.549979100 0.691558380 0.501212760
0.359057740 0.679185460 0.617518880
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)
0.46058569 0.25925408 0.48078037
0.54971936 0.48014745 0.35381691
0.32287879 0.36523859 0.68813039
0.27818346 0.62552659 0.61340281
0.32739963 0.24607101 0.57539583
0.59231793 0.34006679 0.42769681
0.25528658 0.50929173 0.72913243
0.54069058 0.64424803 0.35915892
0.33486183 0.11583432 0.64585683
0.20723401 0.25460921 0.48864359
0.65934753 0.25338540 0.32802753
0.68161853 0.37093686 0.54261521
0.10851745 0.49218893 0.73924753
0.31762373 0.55195301 0.85689997
0.41123150 0.68920923 0.30155214
0.65355251 0.70381247 0.28196897
0.54997910 0.69155838 0.50121276
0.35905774 0.67918546 0.61751888
position of ions in cartesian coordinates (Angst):
4.60585690 2.59254080 4.80780370
5.49719360 4.80147450 3.53816910
3.22878790 3.65238590 6.88130390
2.78183460 6.25526590 6.13402810
3.27399630 2.46071010 5.75395830
5.92317930 3.40066790 4.27696810
2.55286580 5.09291730 7.29132430
5.40690580 6.44248030 3.59158920
3.34861830 1.15834320 6.45856830
2.07234010 2.54609210 4.88643590
6.59347530 2.53385400 3.28027530
6.81618530 3.70936860 5.42615210
1.08517450 4.92188930 7.39247530
3.17623730 5.51953010 8.56899970
4.11231500 6.89209230 3.01552140
6.53552510 7.03812470 2.81968970
5.49979100 6.91558380 5.01212760
3.59057740 6.79185460 6.17518880
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1353
Maximum index for augmentation-charges 4062 (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) : 0.3636321E+03 (-0.1433433E+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 = 854.30821272
-Hartree energ DENC = -2647.98779627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89904404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01149467
eigenvalues EBANDS = -275.32368176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.63209138 eV
energy without entropy = 363.62059671 energy(sigma->0) = 363.62825983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3604640E+03 (-0.3481553E+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 = 854.30821272
-Hartree energ DENC = -2647.98779627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89904404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146157
eigenvalues EBANDS = -635.77763143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16810863 eV
energy without entropy = 3.16664705 energy(sigma->0) = 3.16762143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9886256E+02 (-0.9852177E+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 = 854.30821272
-Hartree energ DENC = -2647.98779627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89904404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02175912
eigenvalues EBANDS = -734.66048945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69445186 eV
energy without entropy = -95.71621097 energy(sigma->0) = -95.70170489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4563913E+01 (-0.4551502E+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 = 854.30821272
-Hartree energ DENC = -2647.98779627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89904404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03167696
eigenvalues EBANDS = -739.23432054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25836510 eV
energy without entropy = -100.29004206 energy(sigma->0) = -100.26892408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8775731E-01 (-0.8771209E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6716590 magnetization
Broyden mixing:
rms(total) = 0.22284E+01 rms(broyden)= 0.22274E+01
rms(prec ) = 0.27380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2647.98779627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89904404
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03123058
eigenvalues EBANDS = -739.32163146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34612240 eV
energy without entropy = -100.37735298 energy(sigma->0) = -100.35653260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8634472E+01 (-0.3087463E+01)
number of electron 50.0000110 magnetization
augmentation part 2.1098612 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2751.07252193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67162656
PAW double counting = 3114.48114254 -3052.89915205
entropy T*S EENTRO = 0.01940632
eigenvalues EBANDS = -632.85551606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71165069 eV
energy without entropy = -91.73105701 energy(sigma->0) = -91.71811946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8199151E+00 (-0.1850987E+00)
number of electron 50.0000108 magnetization
augmentation part 2.0223936 magnetization
Broyden mixing:
rms(total) = 0.48400E+00 rms(broyden)= 0.48393E+00
rms(prec ) = 0.59001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1403 1.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2777.48455832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77693915
PAW double counting = 4756.84251970 -4695.37599521
entropy T*S EENTRO = 0.01876995
eigenvalues EBANDS = -607.61277475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89173555 eV
energy without entropy = -90.91050551 energy(sigma->0) = -90.89799220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808287E+00 (-0.5586907E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0457678 magnetization
Broyden mixing:
rms(total) = 0.16815E+00 rms(broyden)= 0.16813E+00
rms(prec ) = 0.22840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2076 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2792.43917387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01569856
PAW double counting = 5475.45880128 -5413.99507155
entropy T*S EENTRO = 0.01881110
eigenvalues EBANDS = -593.51333626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51090682 eV
energy without entropy = -90.52971792 energy(sigma->0) = -90.51717719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8557971E-01 (-0.1358878E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0491912 magnetization
Broyden mixing:
rms(total) = 0.42748E-01 rms(broyden)= 0.42725E-01
rms(prec ) = 0.85051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3719 1.1114 1.1114 1.4851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2808.46508916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05074964
PAW double counting = 5789.10904500 -5727.70164643
entropy T*S EENTRO = 0.01864732
eigenvalues EBANDS = -578.38039741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42532711 eV
energy without entropy = -90.44397444 energy(sigma->0) = -90.43154289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5422691E-02 (-0.4566670E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0381281 magnetization
Broyden mixing:
rms(total) = 0.31779E-01 rms(broyden)= 0.31765E-01
rms(prec ) = 0.54145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
2.2784 2.2784 0.9051 1.1154 1.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2817.18035208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41811191
PAW double counting = 5827.01556237 -5765.62203664
entropy T*S EENTRO = 0.01843780
eigenvalues EBANDS = -570.01299169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41990442 eV
energy without entropy = -90.43834222 energy(sigma->0) = -90.42605036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3720143E-02 (-0.6504478E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0400732 magnetization
Broyden mixing:
rms(total) = 0.14519E-01 rms(broyden)= 0.14518E-01
rms(prec ) = 0.33016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6733 1.9704 1.0836 1.0836 1.2256 1.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2818.24128023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37356842
PAW double counting = 5775.80197725 -5714.37615054
entropy T*S EENTRO = 0.01823894
eigenvalues EBANDS = -568.94334232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42362457 eV
energy without entropy = -90.44186351 energy(sigma->0) = -90.42970421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3488290E-02 (-0.7343900E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0449407 magnetization
Broyden mixing:
rms(total) = 0.13148E-01 rms(broyden)= 0.13137E-01
rms(prec ) = 0.23443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.6216 2.6216 0.9578 1.1305 1.1305 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2820.56585082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43830049
PAW double counting = 5771.80947885 -5710.36936029
entropy T*S EENTRO = 0.01802143
eigenvalues EBANDS = -566.70106645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42711286 eV
energy without entropy = -90.44513429 energy(sigma->0) = -90.43312000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.2728360E-02 (-0.1633270E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0435008 magnetization
Broyden mixing:
rms(total) = 0.76389E-02 rms(broyden)= 0.76377E-02
rms(prec ) = 0.14703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
3.3807 2.5569 2.0532 0.9277 1.0869 1.0869 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2821.51145247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42744394
PAW double counting = 5752.80123788 -5691.35903636
entropy T*S EENTRO = 0.01806465
eigenvalues EBANDS = -565.74946278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42984122 eV
energy without entropy = -90.44790587 energy(sigma->0) = -90.43586277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3051840E-02 (-0.1261877E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0422771 magnetization
Broyden mixing:
rms(total) = 0.56471E-02 rms(broyden)= 0.56443E-02
rms(prec ) = 0.90548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
4.4265 2.4801 2.3462 1.1364 1.1364 1.0500 0.9061 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2822.93658014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46223891
PAW double counting = 5762.67198046 -5701.23039852
entropy T*S EENTRO = 0.01800664
eigenvalues EBANDS = -564.36150432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43289306 eV
energy without entropy = -90.45089970 energy(sigma->0) = -90.43889527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2153544E-02 (-0.3761907E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0412060 magnetization
Broyden mixing:
rms(total) = 0.43531E-02 rms(broyden)= 0.43519E-02
rms(prec ) = 0.65076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
5.3028 2.6725 2.3544 1.5448 1.0651 1.0651 1.0773 1.0773 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.45603967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47630344
PAW double counting = 5767.99984595 -5706.56154600
entropy T*S EENTRO = 0.01794088
eigenvalues EBANDS = -563.85491511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43504660 eV
energy without entropy = -90.45298748 energy(sigma->0) = -90.44102689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1536868E-02 (-0.7259064E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0430697 magnetization
Broyden mixing:
rms(total) = 0.33411E-02 rms(broyden)= 0.33371E-02
rms(prec ) = 0.46465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
6.0441 3.0235 2.5985 1.8360 1.0253 1.0253 1.1472 1.1472 1.1282 0.9337
0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.38161979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46085272
PAW double counting = 5762.77841550 -5701.33565464
entropy T*S EENTRO = 0.01790273
eigenvalues EBANDS = -563.91984391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43658347 eV
energy without entropy = -90.45448620 energy(sigma->0) = -90.44255105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7280924E-03 (-0.1368615E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0430781 magnetization
Broyden mixing:
rms(total) = 0.21337E-02 rms(broyden)= 0.21334E-02
rms(prec ) = 0.27257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
6.6211 3.1491 2.5127 2.1784 1.0409 1.0409 1.1385 1.1385 1.1278 0.8882
0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.43521766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46052271
PAW double counting = 5764.88214718 -5703.43951669
entropy T*S EENTRO = 0.01792554
eigenvalues EBANDS = -563.86653655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43731156 eV
energy without entropy = -90.45523710 energy(sigma->0) = -90.44328674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2455196E-03 (-0.8420586E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0427869 magnetization
Broyden mixing:
rms(total) = 0.81876E-03 rms(broyden)= 0.81723E-03
rms(prec ) = 0.11271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
6.9251 3.4099 2.4749 2.4749 1.5766 1.0453 1.0453 1.1585 1.1585 1.0334
1.0334 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.39690431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45822733
PAW double counting = 5765.12712578 -5703.68440732
entropy T*S EENTRO = 0.01792687
eigenvalues EBANDS = -563.90288935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43755708 eV
energy without entropy = -90.45548395 energy(sigma->0) = -90.44353270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1459004E-03 (-0.2298668E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0425099 magnetization
Broyden mixing:
rms(total) = 0.47018E-03 rms(broyden)= 0.46968E-03
rms(prec ) = 0.64024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
7.3516 4.1298 2.6854 2.2523 1.8089 1.0394 1.0394 1.1308 1.1308 1.0835
1.0835 0.9604 0.8560 0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.40969095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45935694
PAW double counting = 5766.25040281 -5704.80815364
entropy T*S EENTRO = 0.01791948
eigenvalues EBANDS = -563.89090154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43770298 eV
energy without entropy = -90.45562246 energy(sigma->0) = -90.44367614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3457114E-04 (-0.3808499E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0424481 magnetization
Broyden mixing:
rms(total) = 0.54907E-03 rms(broyden)= 0.54901E-03
rms(prec ) = 0.68702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.5389 4.2395 2.5169 2.3044 2.3044 1.5744 1.0540 1.0540 1.1871 1.1871
1.0910 1.0910 0.8979 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.41641010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45997327
PAW double counting = 5766.53875569 -5705.09663709
entropy T*S EENTRO = 0.01792112
eigenvalues EBANDS = -563.88470436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43773755 eV
energy without entropy = -90.45565867 energy(sigma->0) = -90.44371126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4157938E-04 (-0.6835089E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0424748 magnetization
Broyden mixing:
rms(total) = 0.28274E-03 rms(broyden)= 0.28264E-03
rms(prec ) = 0.36345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9996
7.7544 4.7292 2.9014 2.6820 2.1229 1.6771 1.0416 1.0416 1.1140 1.1140
1.0968 1.0968 0.9169 0.9169 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.40161666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45941194
PAW double counting = 5765.32248260 -5703.88040032
entropy T*S EENTRO = 0.01792090
eigenvalues EBANDS = -563.89894151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43777913 eV
energy without entropy = -90.45570003 energy(sigma->0) = -90.44375276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5768648E-05 (-0.3937134E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0424748 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.30821272
-Hartree energ DENC = -2823.39346504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45894082
PAW double counting = 5765.17472120 -5703.73247016
entropy T*S EENTRO = 0.01791747
eigenvalues EBANDS = -563.90679311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43778490 eV
energy without entropy = -90.45570237 energy(sigma->0) = -90.44375739
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.7043 3 -79.6734 4 -79.6235 5 -93.1033
6 -93.0879 7 -92.9648 8 -92.8380 9 -39.6783 10 -39.6553
11 -39.6300 12 -39.6328 13 -39.6201 14 -39.6584 15 -39.7554
16 -39.7481 17 -39.8835 18 -43.9141
E-fermi : -5.8269 XC(G=0): -2.6539 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0130 2.00000
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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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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.058 -0.092 0.408 0.017 -0.026 0.076
------------------------ 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 -39.81003 885.81861 8.29757 -11.24622 -102.51987 -595.21776
Hartree 703.79005 1329.56034 790.05688 -33.80241 -60.04791 -429.72749
E(xc) -204.27191 -203.66180 -204.45673 0.14848 -0.09498 -0.30896
Local -1241.42808 -2770.97758 -1391.32919 55.67961 158.60654 1013.51776
n-local 17.12905 17.05821 15.73028 0.30332 -0.32753 -0.12767
augment 7.05665 6.52169 8.13818 -0.70418 0.21978 0.37264
Kinetic 747.44829 725.51682 763.39124 -10.35624 4.24349 11.46639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5529091 -2.6306632 -2.6387121 0.0223643 0.0795265 -0.0250768
in kB -4.0902131 -4.2147889 -4.2276847 0.0358315 0.1274155 -0.0401775
external PRESSURE = -4.1775622 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 0.161E+03 0.595E+02 0.264E+02 -.175E+03 -.678E+02 -.142E+00 0.136E+02 0.827E+01 -.502E-04 -.875E-03 0.167E-03
-.469E+02 -.348E+02 0.141E+03 0.404E+02 0.294E+02 -.157E+03 0.656E+01 0.533E+01 0.159E+02 0.635E-03 0.509E-03 -.216E-03
0.124E+02 0.666E+02 -.153E+03 -.216E+00 -.713E+02 0.167E+03 -.121E+02 0.458E+01 -.143E+02 -.326E-03 -.304E-03 0.215E-03
0.981E+02 -.152E+03 0.435E+02 -.127E+03 0.153E+03 -.674E+02 0.294E+02 -.899E+00 0.240E+02 -.104E-02 0.666E-03 -.101E-03
0.103E+03 0.139E+03 -.176E+00 -.106E+03 -.141E+03 -.124E+00 0.294E+01 0.234E+01 0.255E+00 -.469E-03 -.758E-03 0.333E-04
-.157E+03 0.650E+02 0.185E+02 0.161E+03 -.661E+02 -.179E+02 -.373E+01 0.116E+01 -.654E+00 0.684E-03 -.669E-03 0.309E-03
0.900E+02 -.411E+02 -.139E+03 -.917E+02 0.428E+02 0.141E+03 0.171E+01 -.151E+01 -.253E+01 -.363E-03 0.106E-02 -.249E-03
-.257E+02 -.144E+03 0.424E+02 0.255E+02 0.148E+03 -.425E+02 0.240E+00 -.325E+01 0.179E+00 -.280E-04 0.100E-02 -.303E-04
0.648E+01 0.452E+02 -.220E+02 -.631E+01 -.480E+02 0.236E+02 -.159E+00 0.282E+01 -.153E+01 -.654E-04 -.112E-03 0.187E-04
0.450E+02 0.141E+02 0.264E+02 -.476E+02 -.140E+02 -.283E+02 0.257E+01 -.179E+00 0.187E+01 -.667E-04 -.858E-04 0.626E-04
-.320E+02 0.303E+02 0.315E+02 0.335E+02 -.322E+02 -.337E+02 -.146E+01 0.189E+01 0.217E+01 0.736E-04 -.111E-03 -.201E-04
-.426E+02 -.437E+00 -.300E+02 0.445E+02 0.110E+01 0.325E+02 -.190E+01 -.639E+00 -.244E+01 0.126E-03 -.398E-04 0.819E-04
0.494E+02 -.413E-01 -.165E+02 -.527E+02 -.320E+00 0.167E+02 0.319E+01 0.356E+00 -.221E+00 -.353E-04 0.411E-04 0.685E-05
-.809E+01 -.163E+02 -.461E+02 0.946E+01 0.172E+02 0.489E+02 -.132E+01 -.913E+00 -.275E+01 -.189E-04 0.741E-04 0.446E-04
0.271E+02 -.248E+02 0.251E+02 -.299E+02 0.257E+02 -.263E+02 0.276E+01 -.952E+00 0.122E+01 0.269E-04 0.801E-04 -.872E-05
-.303E+02 -.255E+02 0.233E+02 0.326E+02 0.267E+02 -.249E+02 -.236E+01 -.125E+01 0.162E+01 -.238E-04 0.750E-04 -.773E-05
-.166E+02 -.293E+02 -.243E+02 0.169E+02 0.303E+02 0.271E+02 -.256E+00 -.955E+00 -.280E+01 -.203E-05 0.113E-03 0.189E-04
-.655E+02 -.693E+02 -.799E+01 0.723E+02 0.740E+02 0.811E+01 -.679E+01 -.471E+01 -.150E+00 -.595E-03 -.236E-03 -.280E-05
-----------------------------------------------------------------------------------------------
-.192E+02 -.168E+02 -.282E+02 -.284E-13 0.284E-13 -.266E-13 0.192E+02 0.168E+02 0.281E+02 -.154E-02 0.434E-03 0.322E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60586 2.59254 4.80780 -0.093650 -0.058482 0.044496
5.49719 4.80147 3.53817 -0.008606 -0.017731 -0.037223
3.22879 3.65239 6.88130 0.086882 -0.042387 0.024574
2.78183 6.25527 6.13403 -0.020522 -0.009119 0.031900
3.27400 2.46071 5.75396 0.056844 0.004866 -0.043446
5.92318 3.40067 4.27697 0.080776 0.031149 -0.044592
2.55287 5.09292 7.29132 -0.056757 0.165372 -0.053546
5.40691 6.44248 3.59159 0.022174 0.052304 0.012867
3.34862 1.15834 6.45857 0.009501 -0.051416 0.048215
2.07234 2.54609 4.88644 -0.075177 -0.002086 -0.057618
6.59348 2.53385 3.28028 0.016884 -0.017748 -0.055876
6.81619 3.70937 5.42615 0.017409 0.023145 0.070069
1.08517 4.92189 7.39248 -0.083061 -0.006120 0.001755
3.17624 5.51953 8.56900 0.041400 -0.025266 0.089139
4.11231 6.89209 3.01552 -0.032314 -0.017192 -0.018622
6.53553 7.03812 2.81969 0.006826 -0.012208 0.012324
5.49979 6.91558 5.01213 0.009584 0.015752 0.005279
3.59058 6.79185 6.17519 0.021806 -0.032834 -0.029696
-----------------------------------------------------------------------------------
total drift: 0.011210 0.011783 -0.022145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4377848994 eV
energy without entropy= -90.4557023720 energy(sigma->0) = -90.44375739
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.221
2 1.233 2.977 0.005 4.215
3 1.237 2.974 0.005 4.216
4 1.245 2.944 0.010 4.200
5 0.672 0.961 0.310 1.942
6 0.670 0.962 0.313 1.945
7 0.676 0.966 0.301 1.942
8 0.687 0.978 0.206 1.870
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.15 26.09
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 155.738
User time (sec): 154.946
System time (sec): 0.792
Elapsed time (sec): 155.881
Maximum memory used (kb): 895540.
Average memory used (kb): N/A
Minor page faults: 134279
Major page faults: 0
Voluntary context switches: 2348