iterations/neb0_image09_iter211_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 06:20:25
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 0.473 0.215 0.494- 6 1.63 5 1.65
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.676- 5 1.64 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.296 0.445- 11 1.49 12 1.49 1 1.63 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.334 0.096 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.49
12 0.705 0.299 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.317 0.912 0.431- 18 0.74
16 0.474 0.674 0.331- 8 1.49
17 0.615 0.666 0.535- 8 1.49
18 0.283 0.858 0.469- 15 0.74
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)
0.472560250 0.215466690 0.493580480
0.569942400 0.452075780 0.402937510
0.322664310 0.348782180 0.676312490
0.375880800 0.578878940 0.543159490
0.332918090 0.214990680 0.581975520
0.605951110 0.296494590 0.445136320
0.300083930 0.512440090 0.673077010
0.511129720 0.596824130 0.453025410
0.334404040 0.096486270 0.671270010
0.218749290 0.211733580 0.486501870
0.659232200 0.228859180 0.324113930
0.705468010 0.298944000 0.556402660
0.155058200 0.542716010 0.659146880
0.357717830 0.568109020 0.798609770
0.316691950 0.911585950 0.430764600
0.473927080 0.673947580 0.331227300
0.615075850 0.666475990 0.534609650
0.282631030 0.857707300 0.469206720
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)
0.47256025 0.21546669 0.49358048
0.56994240 0.45207578 0.40293751
0.32266431 0.34878218 0.67631249
0.37588080 0.57887894 0.54315949
0.33291809 0.21499068 0.58197552
0.60595111 0.29649459 0.44513632
0.30008393 0.51244009 0.67307701
0.51112972 0.59682413 0.45302541
0.33440404 0.09648627 0.67127001
0.21874929 0.21173358 0.48650187
0.65923220 0.22885918 0.32411393
0.70546801 0.29894400 0.55640266
0.15505820 0.54271601 0.65914688
0.35771783 0.56810902 0.79860977
0.31669195 0.91158595 0.43076460
0.47392708 0.67394758 0.33122730
0.61507585 0.66647599 0.53460965
0.28263103 0.85770730 0.46920672
position of ions in cartesian coordinates (Angst):
4.72560250 2.15466690 4.93580480
5.69942400 4.52075780 4.02937510
3.22664310 3.48782180 6.76312490
3.75880800 5.78878940 5.43159490
3.32918090 2.14990680 5.81975520
6.05951110 2.96494590 4.45136320
3.00083930 5.12440090 6.73077010
5.11129720 5.96824130 4.53025410
3.34404040 0.96486270 6.71270010
2.18749290 2.11733580 4.86501870
6.59232200 2.28859180 3.24113930
7.05468010 2.98944000 5.56402660
1.55058200 5.42716010 6.59146880
3.57717830 5.68109020 7.98609770
3.16691950 9.11585950 4.30764600
4.73927080 6.73947580 3.31227300
6.15075850 6.66475990 5.34609650
2.82631030 8.57707300 4.69206720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740499E+03 (-0.1428113E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2857.38398518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04413007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01973998
eigenvalues EBANDS = -267.25442964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04994656 eV
energy without entropy = 374.03020659 energy(sigma->0) = 374.04336657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707718E+03 (-0.3581618E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2857.38398518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04413007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148573
eigenvalues EBANDS = -638.00797630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27814566 eV
energy without entropy = 3.27665994 energy(sigma->0) = 3.27765042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000963E+03 (-0.9977031E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2857.38398518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04413007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01421866
eigenvalues EBANDS = -738.11696318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81810829 eV
energy without entropy = -96.83232695 energy(sigma->0) = -96.82284784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4449244E+01 (-0.4438770E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2857.38398518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04413007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01737879
eigenvalues EBANDS = -742.56936779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26735277 eV
energy without entropy = -101.28473156 energy(sigma->0) = -101.27314570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8653758E-01 (-0.8649713E-01)
number of electron 49.9999941 magnetization
augmentation part 2.7021625 magnetization
Broyden mixing:
rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2857.38398518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04413007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01704221
eigenvalues EBANDS = -742.65556878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35389035 eV
energy without entropy = -101.37093255 energy(sigma->0) = -101.35957108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681088E+01 (-0.3102493E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1322140 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2959.39343607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89111823
PAW double counting = 3154.76702339 -3093.15928345
entropy T*S EENTRO = 0.01675214
eigenvalues EBANDS = -637.32980124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67280247 eV
energy without entropy = -92.68955461 energy(sigma->0) = -92.67838651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688816E+00 (-0.1727575E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0468293 magnetization
Broyden mixing:
rms(total) = 0.47940E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1129 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -2985.65324208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07063122
PAW double counting = 4865.65404016 -4804.16939155
entropy T*S EENTRO = 0.01471313
eigenvalues EBANDS = -612.25549626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80392083 eV
energy without entropy = -91.81863395 energy(sigma->0) = -91.80882520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3758827E+00 (-0.5447178E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0653405 magnetization
Broyden mixing:
rms(total) = 0.16257E+00 rms(broyden)= 0.16256E+00
rms(prec ) = 0.22123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1947 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3001.24386455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37820394
PAW double counting = 5634.55222129 -5573.07983061
entropy T*S EENTRO = 0.01351706
eigenvalues EBANDS = -597.58310978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42803811 eV
energy without entropy = -91.44155517 energy(sigma->0) = -91.43254380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8065045E-01 (-0.1318783E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0677077 magnetization
Broyden mixing:
rms(total) = 0.42313E-01 rms(broyden)= 0.42292E-01
rms(prec ) = 0.84927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
2.4302 1.0971 1.0971 1.6818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3016.89620458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38025894
PAW double counting = 5935.29659597 -5873.87637648
entropy T*S EENTRO = 0.01342044
eigenvalues EBANDS = -582.79990649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34738766 eV
energy without entropy = -91.36080810 energy(sigma->0) = -91.35186114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8143160E-02 (-0.4390951E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0571399 magnetization
Broyden mixing:
rms(total) = 0.29836E-01 rms(broyden)= 0.29824E-01
rms(prec ) = 0.52691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
2.4724 2.4724 0.9435 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3026.67055083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76514684
PAW double counting = 5947.95388466 -5886.54922111
entropy T*S EENTRO = 0.01368163
eigenvalues EBANDS = -573.38701024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33924450 eV
energy without entropy = -91.35292613 energy(sigma->0) = -91.34380504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4284030E-02 (-0.1156906E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0636570 magnetization
Broyden mixing:
rms(total) = 0.12930E-01 rms(broyden)= 0.12923E-01
rms(prec ) = 0.28923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
2.8016 1.9425 1.9425 0.9478 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3027.95305309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68124662
PAW double counting = 5871.38014805 -5809.93115062
entropy T*S EENTRO = 0.01364767
eigenvalues EBANDS = -572.06919172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34352853 eV
energy without entropy = -91.35717620 energy(sigma->0) = -91.34807775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3341254E-02 (-0.2931814E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0646952 magnetization
Broyden mixing:
rms(total) = 0.11369E-01 rms(broyden)= 0.11368E-01
rms(prec ) = 0.19389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
3.4837 2.5386 2.0242 1.1459 1.1459 0.9807 0.9807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3030.87429634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77341287
PAW double counting = 5885.45229623 -5823.99783578
entropy T*S EENTRO = 0.01358071
eigenvalues EBANDS = -569.24885201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34686978 eV
energy without entropy = -91.36045049 energy(sigma->0) = -91.35139669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.3434087E-02 (-0.1310328E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0624870 magnetization
Broyden mixing:
rms(total) = 0.41537E-02 rms(broyden)= 0.41509E-02
rms(prec ) = 0.87693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
4.3053 2.5319 2.1660 0.9492 1.2554 1.0725 1.1657 1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3032.42190401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78805786
PAW double counting = 5885.79473671 -5824.34117309
entropy T*S EENTRO = 0.01362332
eigenvalues EBANDS = -567.71846921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35030387 eV
energy without entropy = -91.36392719 energy(sigma->0) = -91.35484498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3010185E-02 (-0.6337283E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0615683 magnetization
Broyden mixing:
rms(total) = 0.38219E-02 rms(broyden)= 0.38197E-02
rms(prec ) = 0.60953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
5.4249 2.6698 2.2807 1.4859 0.9231 1.1049 1.1049 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.09501938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79822001
PAW double counting = 5892.42884256 -5830.97715111
entropy T*S EENTRO = 0.01367829
eigenvalues EBANDS = -567.05670897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35331406 eV
energy without entropy = -91.36699235 energy(sigma->0) = -91.35787349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1647270E-02 (-0.1386456E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0613438 magnetization
Broyden mixing:
rms(total) = 0.33533E-02 rms(broyden)= 0.33530E-02
rms(prec ) = 0.47524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
6.2143 2.8273 2.3651 1.9848 1.1582 1.1582 0.9481 0.9481 1.0897 1.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.25184292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79891595
PAW double counting = 5892.98421787 -5831.53340386
entropy T*S EENTRO = 0.01365210
eigenvalues EBANDS = -566.90132501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35496133 eV
energy without entropy = -91.36861343 energy(sigma->0) = -91.35951203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1360875E-02 (-0.3331891E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0626932 magnetization
Broyden mixing:
rms(total) = 0.17639E-02 rms(broyden)= 0.17616E-02
rms(prec ) = 0.25285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
6.9066 3.2324 2.5356 1.9985 1.3228 1.1513 1.1513 0.9450 0.9450 1.0401
1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.11204482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78473118
PAW double counting = 5886.78780039 -5825.33424507
entropy T*S EENTRO = 0.01363371
eigenvalues EBANDS = -567.03102213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35632220 eV
energy without entropy = -91.36995591 energy(sigma->0) = -91.36086677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4179101E-03 (-0.4879946E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0625477 magnetization
Broyden mixing:
rms(total) = 0.11849E-02 rms(broyden)= 0.11847E-02
rms(prec ) = 0.15266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0696
7.1156 3.7181 2.6610 2.3863 1.7471 1.0842 1.0842 1.0873 1.0873 0.9201
0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.14184174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78632974
PAW double counting = 5887.67728350 -5826.22444437
entropy T*S EENTRO = 0.01365379
eigenvalues EBANDS = -567.00254557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35674011 eV
energy without entropy = -91.37039390 energy(sigma->0) = -91.36129137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2555122E-03 (-0.4325606E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0623745 magnetization
Broyden mixing:
rms(total) = 0.80470E-03 rms(broyden)= 0.80437E-03
rms(prec ) = 0.99434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0602
7.3350 4.2092 2.6575 2.4006 1.8471 1.0024 1.0024 1.1639 1.1639 1.0832
1.0832 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.11219122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78499370
PAW double counting = 5887.71388077 -5826.26097156
entropy T*S EENTRO = 0.01365994
eigenvalues EBANDS = -567.03119180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35699562 eV
energy without entropy = -91.37065556 energy(sigma->0) = -91.36154894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3928058E-04 (-0.5908765E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0622352 magnetization
Broyden mixing:
rms(total) = 0.31153E-03 rms(broyden)= 0.31127E-03
rms(prec ) = 0.42976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0362
7.5609 4.2940 2.6452 2.4609 1.8007 1.0873 1.0873 1.4269 1.1587 1.1587
0.9759 0.9759 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.12653688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78612432
PAW double counting = 5888.68876937 -5827.23625974
entropy T*S EENTRO = 0.01365246
eigenvalues EBANDS = -567.01760898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35703490 eV
energy without entropy = -91.37068737 energy(sigma->0) = -91.36158572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3119862E-04 (-0.7924552E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0622659 magnetization
Broyden mixing:
rms(total) = 0.30684E-03 rms(broyden)= 0.30653E-03
rms(prec ) = 0.39851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0352
7.8147 4.6053 2.7293 2.4721 1.7804 1.7804 1.0449 1.0449 1.1746 1.1746
1.1066 1.1066 0.9274 0.9274 0.8393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.12002851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78583568
PAW double counting = 5888.65617604 -5827.20360703
entropy T*S EENTRO = 0.01364654
eigenvalues EBANDS = -567.02391338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35706610 eV
energy without entropy = -91.37071265 energy(sigma->0) = -91.36161495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1103056E-04 (-0.1675232E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0622566 magnetization
Broyden mixing:
rms(total) = 0.24179E-03 rms(broyden)= 0.24177E-03
rms(prec ) = 0.30822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.9409 4.7997 2.7501 2.7501 2.0729 1.8666 1.1296 1.1296 1.0995 1.0995
1.0986 1.0986 0.9228 0.9228 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.11993568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78588313
PAW double counting = 5888.76515658 -5827.31265423
entropy T*S EENTRO = 0.01364957
eigenvalues EBANDS = -567.02400105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35707713 eV
energy without entropy = -91.37072671 energy(sigma->0) = -91.36162699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.5242077E-05 (-0.1431983E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0622566 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.89967335
-Hartree energ DENC = -3033.12080137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78591828
PAW double counting = 5888.83053781 -5827.37808022
entropy T*S EENTRO = 0.01365261
eigenvalues EBANDS = -567.02313404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35708238 eV
energy without entropy = -91.37073499 energy(sigma->0) = -91.36163325
--------------------------------------------------------------------------------------------------------
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 -79.6988 2 -79.6673 3 -79.7675 4 -79.7870 5 -93.1690
6 -93.1221 7 -93.2343 8 -93.1068 9 -39.7055 10 -39.6782
11 -39.6616 12 -39.6185 13 -39.7489 14 -39.7489 15 -40.4636
16 -39.5986 17 -39.6103 18 -40.4664
E-fermi : -5.7049 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.8212 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.039 -0.018 0.000 0.049 0.023 -0.000
-16.765 20.572 0.050 0.023 -0.000 -0.063 -0.029 0.001
-0.039 0.050 -10.248 0.013 -0.038 12.659 -0.017 0.050
-0.018 0.023 0.013 -10.254 0.064 -0.017 12.667 -0.086
0.000 -0.000 -0.038 0.064 -10.349 0.050 -0.086 12.793
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0.023 -0.029 -0.017 12.667 -0.086 0.023 -15.567 0.115
-0.000 0.001 0.050 -0.086 12.793 -0.068 0.115 -15.737
total augmentation occupancy for first ion, spin component: 1
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0.000 -0.000 0.051 -0.087 0.415 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 120.70106 1224.91361 -279.71712 -34.37395 -36.41157 -736.73995
Hartree 818.86979 1675.80476 538.44051 -32.03922 -23.92662 -474.90303
E(xc) -204.54866 -203.94955 -204.77998 0.04661 -0.09981 -0.66561
Local -1518.38063 -3458.50293 -847.76303 68.83470 56.79784 1185.61007
n-local 14.91043 13.93555 15.16516 -0.28911 0.50598 0.93079
augment 7.62886 6.97805 7.95224 -0.00843 0.03925 0.81149
Kinetic 750.38156 730.26092 759.99721 -1.97560 3.18873 24.59568
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9045204 -3.0265239 -3.1719538 0.1949913 0.0938157 -0.3605626
in kB -4.6535568 -4.8490280 -5.0820325 0.3124106 0.1503093 -0.5776852
external PRESSURE = -4.8615391 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.183E+03 0.574E+02 0.333E+02 -.199E+03 -.648E+02 -.454E+00 0.159E+02 0.760E+01 0.774E-04 -.257E-03 -.783E-04
-.128E+03 -.439E+02 0.163E+03 0.133E+03 0.452E+02 -.181E+03 -.456E+01 -.160E+01 0.184E+02 0.112E-03 0.219E-03 -.325E-03
0.826E+02 0.564E+02 -.188E+03 -.802E+02 -.616E+02 0.208E+03 -.244E+01 0.548E+01 -.192E+02 -.347E-04 -.144E-04 0.579E-03
0.886E+02 -.157E+03 0.143E+02 -.101E+03 0.166E+03 -.220E+02 0.121E+02 -.959E+01 0.789E+01 -.388E-05 0.212E-03 0.528E-04
0.112E+03 0.140E+03 -.165E+02 -.115E+03 -.142E+03 0.165E+02 0.302E+01 0.214E+01 -.221E+00 0.679E-04 0.245E-03 0.237E-03
-.166E+03 0.788E+02 0.409E+02 0.170E+03 -.802E+02 -.408E+02 -.303E+01 0.166E+01 -.226E+00 -.956E-04 -.128E-04 -.289E-04
0.106E+03 -.903E+02 -.131E+03 -.108E+03 0.922E+02 0.134E+03 0.178E+01 -.203E+01 -.221E+01 0.138E-03 -.275E-03 0.394E-04
-.767E+02 -.155E+03 0.590E+02 0.783E+02 0.158E+03 -.597E+02 -.131E+01 -.273E+01 0.466E+00 -.819E-04 0.258E-06 0.154E-04
0.909E+01 0.410E+02 -.308E+02 -.905E+01 -.435E+02 0.327E+02 -.344E-01 0.258E+01 -.194E+01 -.198E-04 -.449E-04 0.411E-04
0.451E+02 0.153E+02 0.270E+02 -.476E+02 -.154E+02 -.290E+02 0.242E+01 0.787E-01 0.204E+01 -.307E-04 0.102E-05 0.603E-05
-.291E+02 0.257E+02 0.397E+02 0.302E+02 -.272E+02 -.423E+02 -.115E+01 0.146E+01 0.262E+01 0.242E-04 -.259E-04 -.615E-04
-.453E+02 0.868E+01 -.282E+02 0.474E+02 -.865E+01 0.305E+02 -.209E+01 -.475E-01 -.233E+01 0.357E-04 0.120E-04 0.367E-04
0.506E+02 -.167E+02 -.870E+01 -.537E+02 0.173E+02 0.841E+01 0.311E+01 -.652E+00 0.305E+00 -.169E-04 -.834E-05 0.422E-04
-.629E+01 -.237E+02 -.485E+02 0.750E+01 0.248E+02 0.512E+02 -.123E+01 -.119E+01 -.268E+01 0.181E-04 0.149E-04 0.462E-04
0.218E+00 -.132E+02 0.199E+02 0.224E+01 0.171E+02 -.227E+02 -.235E+01 -.370E+01 0.267E+01 0.375E-04 -.221E-04 0.268E-04
0.318E+01 -.321E+02 0.428E+02 -.394E+01 0.337E+02 -.453E+02 0.806E+00 -.165E+01 0.262E+01 0.169E-04 0.427E-04 -.382E-04
-.390E+02 -.330E+02 -.184E+02 0.411E+02 0.344E+02 0.201E+02 -.218E+01 -.146E+01 -.170E+01 -.171E-04 0.214E-04 0.691E-05
0.217E+02 0.722E+01 -.398E+01 -.242E+02 -.111E+02 0.675E+01 0.236E+01 0.374E+01 -.265E+01 0.613E-04 0.167E-04 0.154E-04
-----------------------------------------------------------------------------------------------
-.474E+01 -.845E+01 -.114E+02 -.533E-13 0.853E-13 -.169E-13 0.472E+01 0.843E+01 0.114E+02 0.288E-03 0.126E-03 0.614E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72560 2.15467 4.93580 -0.362776 -0.097230 0.196128
5.69942 4.52076 4.02938 0.024683 -0.256478 0.064034
3.22664 3.48782 6.76312 -0.031848 0.332352 0.093199
3.75881 5.78879 5.43159 -0.246520 -0.081956 0.197070
3.32918 2.14991 5.81976 0.221681 -0.121801 -0.211751
6.05951 2.96495 4.45136 0.154853 0.243120 -0.113608
3.00084 5.12440 6.73077 0.041211 -0.116978 -0.034363
5.11130 5.96824 4.53025 0.224190 0.187925 -0.222575
3.34404 0.96486 6.71270 0.008245 0.010597 0.010698
2.18749 2.11734 4.86502 -0.014710 -0.007096 -0.003524
6.59232 2.28859 3.24114 -0.005205 0.005921 0.021480
7.05468 2.98944 5.56403 -0.020651 -0.009447 -0.022747
1.55058 5.42716 6.59147 0.023146 -0.013300 0.016752
3.57718 5.68109 7.98610 -0.023104 -0.038026 -0.027026
3.16692 9.11586 4.30765 0.105096 0.179086 -0.134571
4.73927 6.73948 3.31227 0.042918 -0.031258 0.077197
6.15076 6.66476 5.34610 -0.029430 -0.022729 -0.027278
2.82631 8.57707 4.69207 -0.111778 -0.162702 0.120887
-----------------------------------------------------------------------------------
total drift: -0.015722 -0.019964 0.017235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3570823757 eV
energy without entropy= -91.3707349899 energy(sigma->0) = -91.36163325
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.971 0.005 4.212
3 1.237 2.970 0.005 4.212
4 1.235 2.979 0.005 4.219
5 0.673 0.954 0.304 1.930
6 0.671 0.955 0.307 1.933
7 0.672 0.951 0.301 1.925
8 0.672 0.959 0.311 1.942
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.593
User time (sec): 157.877
System time (sec): 0.716
Elapsed time (sec): 158.704
Maximum memory used (kb): 884620.
Average memory used (kb): N/A
Minor page faults: 148059
Major page faults: 0
Voluntary context switches: 2249