iterations/neb0_image09_iter141_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 03:03:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.565 0.453 0.400- 6 1.64 8 1.65
3 0.326 0.351 0.678- 7 1.64 5 1.65
4 0.372 0.581 0.541- 8 1.64 7 1.64
5 0.334 0.216 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.513 0.672- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.509 0.598 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.337 0.098 0.674- 5 1.48
10 0.218 0.212 0.491- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.306 0.556- 6 1.49
13 0.153 0.540 0.657- 7 1.49
14 0.354 0.572 0.797- 7 1.49
15 0.321 0.891 0.419- 18 0.75
16 0.474 0.677 0.332- 8 1.48
17 0.613 0.665 0.535- 8 1.49
18 0.298 0.853 0.479- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471935600 0.215598170 0.494323860
0.564736880 0.452566200 0.400139200
0.325807350 0.351473300 0.677786700
0.372495570 0.580636400 0.541482500
0.334471370 0.215887070 0.583847980
0.604257800 0.299403070 0.444257690
0.298236530 0.513419010 0.671839080
0.508752960 0.598440770 0.451954690
0.337484880 0.098361440 0.674378650
0.217705150 0.211813270 0.491221320
0.659169250 0.229847660 0.325461900
0.702819360 0.305994230 0.555662470
0.152703640 0.540112830 0.656787430
0.353508660 0.571881540 0.796830120
0.321459100 0.891436780 0.418953920
0.473764070 0.677373730 0.331692050
0.612918070 0.664774580 0.535363730
0.297859880 0.853497940 0.479074590
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)
0.47193560 0.21559817 0.49432386
0.56473688 0.45256620 0.40013920
0.32580735 0.35147330 0.67778670
0.37249557 0.58063640 0.54148250
0.33447137 0.21588707 0.58384798
0.60425780 0.29940307 0.44425769
0.29823653 0.51341901 0.67183908
0.50875296 0.59844077 0.45195469
0.33748488 0.09836144 0.67437865
0.21770515 0.21181327 0.49122132
0.65916925 0.22984766 0.32546190
0.70281936 0.30599423 0.55566247
0.15270364 0.54011283 0.65678743
0.35350866 0.57188154 0.79683012
0.32145910 0.89143678 0.41895392
0.47376407 0.67737373 0.33169205
0.61291807 0.66477458 0.53536373
0.29785988 0.85349794 0.47907459
position of ions in cartesian coordinates (Angst):
4.71935600 2.15598170 4.94323860
5.64736880 4.52566200 4.00139200
3.25807350 3.51473300 6.77786700
3.72495570 5.80636400 5.41482500
3.34471370 2.15887070 5.83847980
6.04257800 2.99403070 4.44257690
2.98236530 5.13419010 6.71839080
5.08752960 5.98440770 4.51954690
3.37484880 0.98361440 6.74378650
2.17705150 2.11813270 4.91221320
6.59169250 2.29847660 3.25461900
7.02819360 3.05994230 5.55662470
1.52703640 5.40112830 6.56787430
3.53508660 5.71881540 7.96830120
3.21459100 8.91436780 4.18953920
4.73764070 6.77373730 3.31692050
6.12918070 6.64774580 5.35363730
2.97859880 8.53497940 4.79074590
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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 : 624
total energy-change (2. order) : 0.3744917E+03 (-0.1428221E+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 = 1073.39258923
-Hartree energ DENC = -2864.66319407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07849789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01985685
eigenvalues EBANDS = -267.06085217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.49171572 eV
energy without entropy = 374.47185887 energy(sigma->0) = 374.48509677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720954E+03 (-0.3598675E+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 = 1073.39258923
-Hartree energ DENC = -2864.66319407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07849789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00378981
eigenvalues EBANDS = -639.14022543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.39627542 eV
energy without entropy = 2.39248561 energy(sigma->0) = 2.39501215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9922912E+02 (-0.9889189E+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 = 1073.39258923
-Hartree energ DENC = -2864.66319407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07849789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01456231
eigenvalues EBANDS = -738.38011305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83283969 eV
energy without entropy = -96.84740200 energy(sigma->0) = -96.83769380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4425927E+01 (-0.4416402E+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 = 1073.39258923
-Hartree energ DENC = -2864.66319407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07849789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01853116
eigenvalues EBANDS = -742.81000911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25876691 eV
energy without entropy = -101.27729807 energy(sigma->0) = -101.26494396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8647269E-01 (-0.8643412E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6994073 magnetization
Broyden mixing:
rms(total) = 0.22705E+01 rms(broyden)= 0.22696E+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 = 1073.39258923
-Hartree energ DENC = -2864.66319407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07849789
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817871
eigenvalues EBANDS = -742.89612935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34523960 eV
energy without entropy = -101.36341831 energy(sigma->0) = -101.35129917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8666768E+01 (-0.3090184E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1305839 magnetization
Broyden mixing:
rms(total) = 0.11912E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -2966.64958186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91716400
PAW double counting = 3157.12533022 -3095.51702916
entropy T*S EENTRO = 0.01728190
eigenvalues EBANDS = -637.59937738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67847184 eV
energy without entropy = -92.69575375 energy(sigma->0) = -92.68423248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8711332E+00 (-0.1714698E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0449356 magnetization
Broyden mixing:
rms(total) = 0.47989E+00 rms(broyden)= 0.47983E+00
rms(prec ) = 0.58386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1120 1.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -2993.02823583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09864199
PAW double counting = 4874.90163044 -4813.41831347
entropy T*S EENTRO = 0.01529170
eigenvalues EBANDS = -612.40409394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80733867 eV
energy without entropy = -91.82263037 energy(sigma->0) = -91.81243590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3775550E+00 (-0.5464025E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0637328 magnetization
Broyden mixing:
rms(total) = 0.16246E+00 rms(broyden)= 0.16245E+00
rms(prec ) = 0.22156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1940 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3008.73593888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40762041
PAW double counting = 5648.29778578 -5586.82660138
entropy T*S EENTRO = 0.01408264
eigenvalues EBANDS = -597.61447269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42978369 eV
energy without entropy = -91.44386633 energy(sigma->0) = -91.43447790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8161491E-01 (-0.1304730E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0659268 magnetization
Broyden mixing:
rms(total) = 0.42417E-01 rms(broyden)= 0.42396E-01
rms(prec ) = 0.85626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.4387 1.0965 1.0965 1.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3024.47486006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40881080
PAW double counting = 5949.16544561 -5887.74696777
entropy T*S EENTRO = 0.01404014
eigenvalues EBANDS = -582.74237792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34816878 eV
energy without entropy = -91.36220891 energy(sigma->0) = -91.35284882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8603220E-02 (-0.4525537E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0553069 magnetization
Broyden mixing:
rms(total) = 0.30169E-01 rms(broyden)= 0.30156E-01
rms(prec ) = 0.53189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
2.4750 2.4750 0.9480 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3034.41925690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79816498
PAW double counting = 5961.76967217 -5900.36625454
entropy T*S EENTRO = 0.01436126
eigenvalues EBANDS = -573.16399296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33956556 eV
energy without entropy = -91.35392681 energy(sigma->0) = -91.34435264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4313535E-02 (-0.1215750E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0622519 magnetization
Broyden mixing:
rms(total) = 0.13477E-01 rms(broyden)= 0.13470E-01
rms(prec ) = 0.29491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6658
2.8189 1.9519 1.9519 0.9506 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3035.62738124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70656409
PAW double counting = 5882.46928770 -5821.01965334
entropy T*S EENTRO = 0.01430567
eigenvalues EBANDS = -571.91474240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34387909 eV
energy without entropy = -91.35818476 energy(sigma->0) = -91.34864765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3132200E-02 (-0.3025142E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0630143 magnetization
Broyden mixing:
rms(total) = 0.11535E-01 rms(broyden)= 0.11534E-01
rms(prec ) = 0.19580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
3.5837 2.5609 1.9989 0.9952 0.9952 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3038.67665187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80356823
PAW double counting = 5897.53330946 -5836.07935690
entropy T*S EENTRO = 0.01425863
eigenvalues EBANDS = -568.96987927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34701129 eV
energy without entropy = -91.36126993 energy(sigma->0) = -91.35176417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3738583E-02 (-0.1460889E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0604911 magnetization
Broyden mixing:
rms(total) = 0.42114E-02 rms(broyden)= 0.42081E-02
rms(prec ) = 0.87001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8698
4.5327 2.5721 2.1516 1.4120 0.9552 1.0139 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.25806321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81838848
PAW double counting = 5898.87096578 -5837.41837722
entropy T*S EENTRO = 0.01430691
eigenvalues EBANDS = -567.40571105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35074987 eV
energy without entropy = -91.36505679 energy(sigma->0) = -91.35551885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3186306E-02 (-0.5582914E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0598774 magnetization
Broyden mixing:
rms(total) = 0.37693E-02 rms(broyden)= 0.37675E-02
rms(prec ) = 0.58744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9194
5.4695 2.6702 2.3232 1.5222 0.9233 1.0998 1.0998 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.91158180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82769802
PAW double counting = 5905.74369291 -5844.29253269
entropy T*S EENTRO = 0.01434064
eigenvalues EBANDS = -566.76329369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35393618 eV
energy without entropy = -91.36827682 energy(sigma->0) = -91.35871639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1700178E-02 (-0.1497097E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0595690 magnetization
Broyden mixing:
rms(total) = 0.33456E-02 rms(broyden)= 0.33453E-02
rms(prec ) = 0.46655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
6.4456 2.9137 2.4305 2.0072 1.1943 1.1943 0.9499 0.9499 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3041.09576664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83042307
PAW double counting = 5906.12019787 -5844.67043835
entropy T*S EENTRO = 0.01431738
eigenvalues EBANDS = -566.58211011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35563636 eV
energy without entropy = -91.36995374 energy(sigma->0) = -91.36040882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1270740E-02 (-0.3475612E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0609183 magnetization
Broyden mixing:
rms(total) = 0.21318E-02 rms(broyden)= 0.21296E-02
rms(prec ) = 0.28522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
6.9006 3.2420 2.5415 1.9895 1.1558 1.1558 1.2158 0.9508 0.9508 1.1142
1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.92214882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81493682
PAW double counting = 5898.84561888 -5837.39285161
entropy T*S EENTRO = 0.01429559
eigenvalues EBANDS = -566.74449839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35690710 eV
energy without entropy = -91.37120269 energy(sigma->0) = -91.36167230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3065044E-03 (-0.8863312E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0606853 magnetization
Broyden mixing:
rms(total) = 0.11982E-02 rms(broyden)= 0.11974E-02
rms(prec ) = 0.15994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0276
7.0533 3.5458 2.6325 2.2735 1.6955 1.1318 1.1318 1.0973 1.0973 0.8933
0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.95704393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81714974
PAW double counting = 5900.93139928 -5839.47954715
entropy T*S EENTRO = 0.01432379
eigenvalues EBANDS = -566.71123578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35721360 eV
energy without entropy = -91.37153740 energy(sigma->0) = -91.36198820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2334608E-03 (-0.3708812E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0606396 magnetization
Broyden mixing:
rms(total) = 0.10620E-02 rms(broyden)= 0.10618E-02
rms(prec ) = 0.13213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0400
7.3306 4.1465 2.6582 2.3910 1.8678 1.1672 1.1672 1.0894 1.0894 0.9155
0.9155 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.91070784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81504464
PAW double counting = 5900.09041457 -5838.63816060
entropy T*S EENTRO = 0.01432014
eigenvalues EBANDS = -566.75609840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35744706 eV
energy without entropy = -91.37176720 energy(sigma->0) = -91.36222044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4941671E-04 (-0.1004413E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0605019 magnetization
Broyden mixing:
rms(total) = 0.41421E-03 rms(broyden)= 0.41397E-03
rms(prec ) = 0.53775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.5787 4.2447 2.6977 2.4258 1.7465 1.2069 1.2069 1.1576 1.1576 1.0658
0.9574 0.9574 1.0040 1.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.92102274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81594060
PAW double counting = 5900.87540770 -5839.42345963
entropy T*S EENTRO = 0.01431475
eigenvalues EBANDS = -566.74641759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35749648 eV
energy without entropy = -91.37181123 energy(sigma->0) = -91.36226806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3670102E-04 (-0.9859722E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0605209 magnetization
Broyden mixing:
rms(total) = 0.29160E-03 rms(broyden)= 0.29120E-03
rms(prec ) = 0.38036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.7588 4.5554 2.6108 2.6108 1.8260 1.5174 0.9676 0.9676 1.1510 1.1510
1.1217 1.1217 0.9326 0.9326 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.91652494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81567200
PAW double counting = 5901.02376969 -5839.57185305
entropy T*S EENTRO = 0.01431016
eigenvalues EBANDS = -566.75064747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35753318 eV
energy without entropy = -91.37184334 energy(sigma->0) = -91.36230323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1189324E-04 (-0.2492963E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0605036 magnetization
Broyden mixing:
rms(total) = 0.29418E-03 rms(broyden)= 0.29415E-03
rms(prec ) = 0.37616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
7.8944 4.6635 2.7455 2.5724 1.8761 1.8761 1.0487 1.0487 1.1179 1.1179
1.0899 1.0899 0.9322 0.9322 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.92080439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81598340
PAW double counting = 5901.32010551 -5839.86829573
entropy T*S EENTRO = 0.01431098
eigenvalues EBANDS = -566.74658526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35754507 eV
energy without entropy = -91.37185605 energy(sigma->0) = -91.36231540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.6347163E-05 (-0.1036254E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0605036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.39258923
-Hartree energ DENC = -3040.92227858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81609014
PAW double counting = 5901.47820399 -5840.02645054
entropy T*S EENTRO = 0.01431339
eigenvalues EBANDS = -566.74517024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35755142 eV
energy without entropy = -91.37186482 energy(sigma->0) = -91.36232255
--------------------------------------------------------------------------------------------------------
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 -79.6966 2 -79.7031 3 -79.7277 4 -79.7490 5 -93.1508
6 -93.1280 7 -93.1641 8 -93.1350 9 -39.6881 10 -39.6644
11 -39.7007 12 -39.6367 13 -39.7022 14 -39.7048 15 -40.4217
16 -39.6841 17 -39.6679 18 -40.4286
E-fermi : -5.7247 XC(G=0): -2.5963 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3231 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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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 -16.764 -0.040 -0.019 0.003 0.050 0.024 -0.004
-16.764 20.570 0.051 0.025 -0.004 -0.064 -0.031 0.005
-0.040 0.051 -10.248 0.013 -0.037 12.660 -0.018 0.050
-0.019 0.025 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.003 -0.004 -0.037 0.065 -10.346 0.050 -0.087 12.790
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0.024 -0.031 -0.018 12.668 -0.087 0.024 -15.569 0.117
-0.004 0.005 0.050 -0.087 12.790 -0.067 0.117 -15.732
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.139 0.067 -0.012 0.056 0.027 -0.005
0.576 0.140 0.130 0.063 -0.010 0.026 0.012 -0.002
0.139 0.130 2.263 -0.030 0.073 0.277 -0.019 0.051
0.067 0.063 -0.030 2.299 -0.126 -0.019 0.291 -0.089
-0.012 -0.010 0.073 -0.126 2.463 0.051 -0.089 0.412
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0.027 0.012 -0.019 0.291 -0.089 -0.006 0.043 -0.025
-0.005 -0.002 0.051 -0.089 0.412 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 92.93579 1231.55965 -251.10499 -55.79567 -53.94242 -735.34757
Hartree 798.70669 1684.48314 557.72823 -44.30547 -34.23050 -474.84722
E(xc) -204.61895 -204.04328 -204.73210 -0.00235 -0.10867 -0.66381
Local -1471.81123 -3475.96841 -892.44561 100.61153 83.84350 1184.47623
n-local 15.17723 14.50232 14.93823 -0.25190 0.32249 0.93434
augment 7.62660 6.96271 7.89166 0.02410 0.06903 0.79779
Kinetic 751.65029 732.22100 757.28292 -0.38300 3.82576 24.41002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8005215 -2.7498071 -2.9085902 -0.1027652 -0.2207961 -0.2402264
in kB -4.4869321 -4.4056787 -4.6600772 -0.1646481 -0.3537545 -0.3848853
external PRESSURE = -4.5175627 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.185E+03 0.581E+02 0.368E+02 -.202E+03 -.661E+02 -.122E+01 0.164E+02 0.790E+01 -.613E-05 0.154E-03 0.146E-03
-.122E+03 -.433E+02 0.168E+03 0.125E+03 0.450E+02 -.187E+03 -.307E+01 -.161E+01 0.191E+02 0.161E-03 0.250E-03 -.564E-03
0.759E+02 0.576E+02 -.191E+03 -.720E+02 -.633E+02 0.211E+03 -.386E+01 0.559E+01 -.194E+02 -.123E-04 0.336E-04 0.739E-03
0.915E+02 -.156E+03 0.165E+02 -.104E+03 0.165E+03 -.246E+02 0.125E+02 -.967E+01 0.810E+01 -.190E-04 0.139E-03 0.760E-04
0.114E+03 0.139E+03 -.210E+02 -.117E+03 -.142E+03 0.209E+02 0.240E+01 0.251E+01 0.218E+00 -.431E-03 0.334E-03 0.639E-03
-.166E+03 0.791E+02 0.406E+02 0.170E+03 -.801E+02 -.404E+02 -.348E+01 0.947E+00 -.132E+00 0.261E-03 0.763E-03 -.320E-03
0.109E+03 -.904E+02 -.130E+03 -.111E+03 0.921E+02 0.132E+03 0.173E+01 -.159E+01 -.223E+01 0.155E-03 -.343E-03 0.459E-04
-.788E+02 -.153E+03 0.580E+02 0.803E+02 0.156E+03 -.586E+02 -.143E+01 -.311E+01 0.537E+00 0.420E-04 -.425E-03 -.114E-03
0.865E+01 0.409E+02 -.312E+02 -.859E+01 -.434E+02 0.332E+02 -.714E-01 0.255E+01 -.196E+01 -.576E-04 -.505E-04 0.773E-04
0.456E+02 0.159E+02 0.258E+02 -.481E+02 -.160E+02 -.278E+02 0.247E+01 0.986E-01 0.196E+01 -.735E-04 0.570E-05 0.292E-04
-.297E+02 0.260E+02 0.392E+02 0.309E+02 -.276E+02 -.418E+02 -.119E+01 0.152E+01 0.259E+01 0.573E-04 0.126E-04 -.954E-04
-.458E+02 0.755E+01 -.284E+02 0.479E+02 -.743E+01 0.308E+02 -.209E+01 -.138E+00 -.236E+01 0.646E-04 0.579E-04 0.409E-04
0.511E+02 -.156E+02 -.831E+01 -.543E+02 0.162E+02 0.800E+01 0.312E+01 -.577E+00 0.330E+00 -.299E-04 -.185E-04 0.559E-04
-.546E+01 -.245E+02 -.485E+02 0.665E+01 0.257E+02 0.512E+02 -.119E+01 -.125E+01 -.269E+01 0.138E-04 0.122E-04 0.503E-04
0.312E+01 -.130E+02 0.261E+02 -.152E+01 0.157E+02 -.303E+02 -.159E+01 -.256E+01 0.409E+01 0.437E-04 -.548E-05 0.180E-04
0.228E+01 -.324E+02 0.426E+02 -.304E+01 0.342E+02 -.453E+02 0.779E+00 -.173E+01 0.264E+01 0.278E-04 0.173E-04 -.499E-04
-.395E+02 -.324E+02 -.190E+02 0.418E+02 0.338E+02 0.208E+02 -.220E+01 -.141E+01 -.176E+01 -.732E-05 -.491E-05 0.757E-05
0.184E+02 0.607E+00 -.105E+02 -.201E+02 -.321E+01 0.146E+02 0.161E+01 0.259E+01 -.407E+01 0.462E-04 0.305E-05 0.371E-04
-----------------------------------------------------------------------------------------------
-.320E+01 -.861E+01 -.128E+02 0.103E-12 -.702E-13 -.515E-13 0.317E+01 0.859E+01 0.128E+02 0.235E-03 0.935E-03 0.820E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71936 2.15598 4.94324 0.062536 0.033805 -0.048477
5.64737 4.52566 4.00139 -0.043690 0.068857 0.008036
3.25807 3.51473 6.77787 -0.003178 -0.124049 -0.068726
3.72496 5.80636 5.41483 -0.098631 -0.031495 0.065466
3.34471 2.15887 5.83848 -0.036670 0.056911 0.073386
6.04258 2.99403 4.44258 -0.030302 -0.068280 0.037018
2.98237 5.13419 6.71839 0.001677 0.055782 -0.026604
5.08753 5.98441 4.51955 0.082908 -0.040809 -0.061992
3.37485 0.98361 6.74379 -0.005186 0.008750 0.024830
2.17705 2.11813 4.91221 0.020553 0.004220 0.011171
6.59169 2.29848 3.25462 0.003224 -0.003160 -0.030987
7.02819 3.05994 5.55662 0.028519 -0.021652 0.031031
1.52704 5.40113 6.56787 -0.001929 -0.014947 0.015573
3.53509 5.71882 7.96830 -0.003010 0.002612 0.014666
3.21459 8.91437 4.18954 0.013764 0.067279 -0.056117
4.73764 6.77374 3.31692 0.020154 0.022829 -0.034755
6.12918 6.64775 5.35364 0.024297 -0.002160 -0.008093
2.97860 8.53498 4.79075 -0.035036 -0.014493 0.054574
-----------------------------------------------------------------------------------
total drift: -0.028019 -0.018837 0.006084
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3575514221 eV
energy without entropy= -91.3718648157 energy(sigma->0) = -91.36232255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
3 1.237 2.968 0.005 4.211
4 1.235 2.977 0.005 4.217
5 0.672 0.954 0.304 1.930
6 0.672 0.958 0.307 1.936
7 0.673 0.957 0.306 1.936
8 0.673 0.958 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.567
User time (sec): 156.807
System time (sec): 0.760
Elapsed time (sec): 157.728
Maximum memory used (kb): 893436.
Average memory used (kb): N/A
Minor page faults: 117357
Major page faults: 0
Voluntary context switches: 2563