iterations/neb0_image08_iter246_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 07:59:23
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 0.224 0.494- 6 1.64 5 1.64
2 0.591 0.456 0.421- 8 1.64 6 1.64
3 0.314 0.350 0.674- 7 1.64 5 1.65
4 0.372 0.572 0.531- 8 1.64 7 1.64
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.296 0.452- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.514 0.667- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.511 0.596 0.447- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.333 0.098 0.664- 5 1.48
10 0.220 0.213 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.711 0.282 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.48
14 0.366 0.568 0.788- 7 1.49
15 0.311 0.913 0.474- 18 0.74
16 0.473 0.653 0.315- 8 1.48
17 0.598 0.687 0.526- 8 1.48
18 0.272 0.850 0.471- 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)
0.472631090 0.224059170 0.493589430
0.591381460 0.455587420 0.421437680
0.314081400 0.350048310 0.674169630
0.371914980 0.571637510 0.530657200
0.331606310 0.218490300 0.576977840
0.613797590 0.296196780 0.452273870
0.300237630 0.513766830 0.666848680
0.510997570 0.595964620 0.446778820
0.332512490 0.098249980 0.663586790
0.220220930 0.212896360 0.478393520
0.662947650 0.230571400 0.328872580
0.710517230 0.281782500 0.564191730
0.157299940 0.552590440 0.658889760
0.366088910 0.568458400 0.788294660
0.311173300 0.912747490 0.474265760
0.473016540 0.652698980 0.315467170
0.597721680 0.686945640 0.525698630
0.271939530 0.849825760 0.470663960
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)
0.47263109 0.22405917 0.49358943
0.59138146 0.45558742 0.42143768
0.31408140 0.35004831 0.67416963
0.37191498 0.57163751 0.53065720
0.33160631 0.21849030 0.57697784
0.61379759 0.29619678 0.45227387
0.30023763 0.51376683 0.66684868
0.51099757 0.59596462 0.44677882
0.33251249 0.09824998 0.66358679
0.22022093 0.21289636 0.47839352
0.66294765 0.23057140 0.32887258
0.71051723 0.28178250 0.56419173
0.15729994 0.55259044 0.65888976
0.36608891 0.56845840 0.78829466
0.31117330 0.91274749 0.47426576
0.47301654 0.65269898 0.31546717
0.59772168 0.68694564 0.52569863
0.27193953 0.84982576 0.47066396
position of ions in cartesian coordinates (Angst):
4.72631090 2.24059170 4.93589430
5.91381460 4.55587420 4.21437680
3.14081400 3.50048310 6.74169630
3.71914980 5.71637510 5.30657200
3.31606310 2.18490300 5.76977840
6.13797590 2.96196780 4.52273870
3.00237630 5.13766830 6.66848680
5.10997570 5.95964620 4.46778820
3.32512490 0.98249980 6.63586790
2.20220930 2.12896360 4.78393520
6.62947650 2.30571400 3.28872580
7.10517230 2.81782500 5.64191730
1.57299940 5.52590440 6.58889760
3.66088910 5.68458400 7.88294660
3.11173300 9.12747490 4.74265760
4.73016540 6.52698980 3.15467170
5.97721680 6.86945640 5.25698630
2.71939530 8.49825760 4.70663960
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1350
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) : 0.3747427E+03 (-0.1428876E+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 = 1078.15865637
-Hartree energ DENC = -2868.07726001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12977721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00538146
eigenvalues EBANDS = -268.19868743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.74268559 eV
energy without entropy = 374.73730413 energy(sigma->0) = 374.74089177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709681E+03 (-0.3584989E+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 = 1078.15865637
-Hartree energ DENC = -2868.07726001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12977721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00206726
eigenvalues EBANDS = -639.16347916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77457965 eV
energy without entropy = 3.77251240 energy(sigma->0) = 3.77389057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1005973E+03 (-0.1002768E+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 = 1078.15865637
-Hartree energ DENC = -2868.07726001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12977721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01483787
eigenvalues EBANDS = -739.77350338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82267394 eV
energy without entropy = -96.83751182 energy(sigma->0) = -96.82761990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4497139E+01 (-0.4484779E+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 = 1078.15865637
-Hartree energ DENC = -2868.07726001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12977721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768416
eigenvalues EBANDS = -744.27348828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31981256 eV
energy without entropy = -101.33749672 energy(sigma->0) = -101.32570728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8653654E-01 (-0.8648873E-01)
number of electron 50.0000008 magnetization
augmentation part 2.7055839 magnetization
Broyden mixing:
rms(total) = 0.22828E+01 rms(broyden)= 0.22819E+01
rms(prec ) = 0.27860E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -2868.07726001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12977721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01733841
eigenvalues EBANDS = -744.35967908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.40634910 eV
energy without entropy = -101.42368751 energy(sigma->0) = -101.41212857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8728861E+01 (-0.3095387E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1377108 magnetization
Broyden mixing:
rms(total) = 0.11950E+01 rms(broyden)= 0.11946E+01
rms(prec ) = 0.13279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -2970.30531299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99583931
PAW double counting = 3171.56652495 -3109.97217622
entropy T*S EENTRO = 0.01997547
eigenvalues EBANDS = -638.77614580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67748773 eV
energy without entropy = -92.69746320 energy(sigma->0) = -92.68414622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8841880E+00 (-0.1737520E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0511869 magnetization
Broyden mixing:
rms(total) = 0.48027E+00 rms(broyden)= 0.48021E+00
rms(prec ) = 0.58364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
1.1143 1.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -2997.11179708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21363378
PAW double counting = 4913.70234061 -4852.24313963
entropy T*S EENTRO = 0.01687702
eigenvalues EBANDS = -613.16502195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79329968 eV
energy without entropy = -91.81017671 energy(sigma->0) = -91.79892536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3780450E+00 (-0.5467484E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0694634 magnetization
Broyden mixing:
rms(total) = 0.16130E+00 rms(broyden)= 0.16129E+00
rms(prec ) = 0.21953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.1948 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3012.77593691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52971215
PAW double counting = 5699.12678555 -5637.68321180
entropy T*S EENTRO = 0.01474575
eigenvalues EBANDS = -598.42115697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41525467 eV
energy without entropy = -91.43000042 energy(sigma->0) = -91.42016992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7923585E-01 (-0.1336281E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0724224 magnetization
Broyden mixing:
rms(total) = 0.42057E-01 rms(broyden)= 0.42036E-01
rms(prec ) = 0.84378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
2.4475 1.1024 1.1024 1.7171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3028.31716559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52519895
PAW double counting = 6001.26225436 -5939.87103814
entropy T*S EENTRO = 0.01463589
eigenvalues EBANDS = -583.74371186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33601882 eV
energy without entropy = -91.35065471 energy(sigma->0) = -91.34089745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7840119E-02 (-0.4664643E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0612222 magnetization
Broyden mixing:
rms(total) = 0.30853E-01 rms(broyden)= 0.30841E-01
rms(prec ) = 0.52940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
2.5173 2.5173 0.9562 1.1748 1.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3038.39687860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92375627
PAW double counting = 6015.73342223 -5954.35865521
entropy T*S EENTRO = 0.01515639
eigenvalues EBANDS = -574.03878734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32817870 eV
energy without entropy = -91.34333509 energy(sigma->0) = -91.33323083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4962878E-02 (-0.1585494E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0696118 magnetization
Broyden mixing:
rms(total) = 0.16113E-01 rms(broyden)= 0.16104E-01
rms(prec ) = 0.30296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
2.8506 2.0070 2.0070 0.9405 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3039.33333372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81088493
PAW double counting = 5928.91299802 -5867.48760855
entropy T*S EENTRO = 0.01511005
eigenvalues EBANDS = -573.04499987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33314158 eV
energy without entropy = -91.34825163 energy(sigma->0) = -91.33817826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2790718E-02 (-0.2996776E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0696453 magnetization
Broyden mixing:
rms(total) = 0.11643E-01 rms(broyden)= 0.11642E-01
rms(prec ) = 0.19397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
3.7663 2.4853 2.1970 1.1730 1.1730 0.9302 1.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3042.34484971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91984036
PAW double counting = 5954.05658082 -5892.63102479
entropy T*S EENTRO = 0.01510993
eigenvalues EBANDS = -570.14539648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33593230 eV
energy without entropy = -91.35104223 energy(sigma->0) = -91.34096894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3711867E-02 (-0.3035542E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0652910 magnetization
Broyden mixing:
rms(total) = 0.60316E-02 rms(broyden)= 0.60248E-02
rms(prec ) = 0.97859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
4.3756 2.5106 2.2277 1.4964 0.9717 1.0125 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.30333101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95484510
PAW double counting = 5960.72730172 -5899.30696709
entropy T*S EENTRO = 0.01522572
eigenvalues EBANDS = -568.22052617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33964417 eV
energy without entropy = -91.35486988 energy(sigma->0) = -91.34471940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3103774E-02 (-0.9568099E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0672496 magnetization
Broyden mixing:
rms(total) = 0.27047E-02 rms(broyden)= 0.27018E-02
rms(prec ) = 0.48580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
5.7512 2.7269 2.3353 1.7701 1.1045 1.1045 0.9307 1.0360 1.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.36682890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93322138
PAW double counting = 5956.58207686 -5895.15723530
entropy T*S EENTRO = 0.01524054
eigenvalues EBANDS = -568.14303007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34274794 eV
energy without entropy = -91.35798848 energy(sigma->0) = -91.34782812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1422010E-02 (-0.1733511E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0668625 magnetization
Broyden mixing:
rms(total) = 0.16942E-02 rms(broyden)= 0.16938E-02
rms(prec ) = 0.30185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
6.1526 2.7797 2.1525 2.1525 0.9524 0.9524 1.1596 1.1596 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.62600026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94020339
PAW double counting = 5959.09101205 -5897.66889042
entropy T*S EENTRO = 0.01524470
eigenvalues EBANDS = -567.88954698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34416995 eV
energy without entropy = -91.35941465 energy(sigma->0) = -91.34925152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1073034E-02 (-0.1362001E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0671141 magnetization
Broyden mixing:
rms(total) = 0.99664E-03 rms(broyden)= 0.99564E-03
rms(prec ) = 0.17166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0606
6.9680 3.3743 2.5825 1.9891 1.4819 1.1541 1.1541 0.9427 0.9427 1.0386
1.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.53785517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93188484
PAW double counting = 5955.44667914 -5894.02304686
entropy T*S EENTRO = 0.01521743
eigenvalues EBANDS = -567.97192993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34524298 eV
energy without entropy = -91.36046042 energy(sigma->0) = -91.35031546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3913660E-03 (-0.3345339E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0669823 magnetization
Broyden mixing:
rms(total) = 0.96158E-03 rms(broyden)= 0.96144E-03
rms(prec ) = 0.13073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0346
7.1589 3.5257 2.5874 2.1003 1.7546 1.1477 1.1477 0.9566 0.9566 0.9235
1.0779 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.58090154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93458980
PAW double counting = 5957.11300336 -5895.69004511
entropy T*S EENTRO = 0.01522250
eigenvalues EBANDS = -567.93131093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34563435 eV
energy without entropy = -91.36085685 energy(sigma->0) = -91.35070852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1557814E-03 (-0.1911275E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0669419 magnetization
Broyden mixing:
rms(total) = 0.41267E-03 rms(broyden)= 0.41227E-03
rms(prec ) = 0.58215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1263
7.5203 4.3540 2.5857 2.5857 1.7905 1.1487 1.1487 1.1624 1.1624 1.2671
0.9781 0.9781 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.54715590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93298842
PAW double counting = 5955.99307996 -5894.56988903
entropy T*S EENTRO = 0.01523478
eigenvalues EBANDS = -567.96385593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34579013 eV
energy without entropy = -91.36102491 energy(sigma->0) = -91.35086839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.9094372E-04 (-0.1288184E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0669137 magnetization
Broyden mixing:
rms(total) = 0.37312E-03 rms(broyden)= 0.37297E-03
rms(prec ) = 0.48126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0733
7.6723 4.4706 2.6463 2.4956 1.8909 1.1436 1.1436 1.3558 1.1538 1.1538
0.9500 0.9500 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.52986893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93231532
PAW double counting = 5955.96247087 -5894.53928561
entropy T*S EENTRO = 0.01523524
eigenvalues EBANDS = -567.98055552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34588108 eV
energy without entropy = -91.36111631 energy(sigma->0) = -91.35095949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1446020E-04 (-0.2066200E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0668571 magnetization
Broyden mixing:
rms(total) = 0.18727E-03 rms(broyden)= 0.18720E-03
rms(prec ) = 0.25682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1137
7.8067 4.7147 2.6279 2.6279 1.9361 1.6263 1.6263 1.2231 1.2231 1.1755
1.1755 1.0703 0.9361 0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.54492887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93326266
PAW double counting = 5956.46340678 -5895.04042944
entropy T*S EENTRO = 0.01523245
eigenvalues EBANDS = -567.96624667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34589554 eV
energy without entropy = -91.36112798 energy(sigma->0) = -91.35097302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1626173E-04 (-0.4539222E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0668076 magnetization
Broyden mixing:
rms(total) = 0.27025E-03 rms(broyden)= 0.27007E-03
rms(prec ) = 0.34078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0820
7.9614 5.0212 3.0582 2.6489 2.0885 1.9402 1.2250 1.2250 1.1530 1.1530
1.1007 1.1007 0.9265 0.9265 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.55019881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93353536
PAW double counting = 5956.37816517 -5894.95527161
entropy T*S EENTRO = 0.01522674
eigenvalues EBANDS = -567.96117619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34591180 eV
energy without entropy = -91.36113853 energy(sigma->0) = -91.35098738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9331288E-06 (-0.9291960E-07)
number of electron 50.0000008 magnetization
augmentation part 2.0668076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.15865637
-Hartree energ DENC = -3044.54615267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93329634
PAW double counting = 5956.33128602 -5894.90833448
entropy T*S EENTRO = 0.01522837
eigenvalues EBANDS = -567.96504387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34591273 eV
energy without entropy = -91.36114110 energy(sigma->0) = -91.35098885
--------------------------------------------------------------------------------------------------------
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 -79.7285 2 -79.7508 3 -79.7342 4 -79.7505 5 -93.1358
6 -93.1451 7 -93.1615 8 -93.1389 9 -39.6837 10 -39.6420
11 -39.6828 12 -39.6603 13 -39.7093 14 -39.7207 15 -40.4979
16 -39.7012 17 -39.6712 18 -40.4953
E-fermi : -5.7115 XC(G=0): -2.5974 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3559 2.00000
2 -23.8394 2.00000
3 -23.8119 2.00000
4 -23.2769 2.00000
5 -14.3406 2.00000
6 -13.1401 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.032 -0.021 -0.000 0.041 0.026 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.051 -0.083 0.430 0.015 -0.023 0.082
------------------------ 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 262.55723 1198.43934 -382.83997 -37.42503 -53.87417 -712.42403
Hartree 929.29976 1653.48217 461.75325 -32.92597 -38.17509 -463.09396
E(xc) -204.63198 -204.11959 -205.07031 0.08816 -0.03167 -0.60607
Local -1767.48304 -3409.05419 -671.95621 73.49211 90.76584 1152.23274
n-local 14.57673 13.99422 15.61500 -0.80103 0.20648 0.97208
augment 7.56277 7.02064 8.03014 0.02508 0.03167 0.74247
Kinetic 748.19612 730.68954 764.22699 -2.25508 1.07131 21.97782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3893464 -2.0148071 -2.7080566 0.1982471 -0.0056287 -0.1989374
in kB -3.8281566 -3.2280782 -4.3387869 0.3176271 -0.0090182 -0.3187330
external PRESSURE = -3.7983406 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
-----------------------------------------------------------------------------------------------
-.300E+02 0.177E+03 0.634E+02 0.299E+02 -.190E+03 -.719E+02 0.613E-01 0.132E+02 0.849E+01 0.102E-03 -.240E-03 -.106E-03
-.165E+03 -.530E+02 0.123E+03 0.176E+03 0.566E+02 -.134E+03 -.113E+02 -.362E+01 0.113E+02 0.300E-03 0.209E-03 -.451E-03
0.964E+02 0.596E+02 -.191E+03 -.969E+02 -.659E+02 0.211E+03 0.494E+00 0.636E+01 -.204E+02 -.210E-03 0.690E-04 0.178E-03
0.985E+02 -.148E+03 0.368E+02 -.112E+03 0.154E+03 -.472E+02 0.135E+02 -.685E+01 0.104E+02 -.291E-03 0.317E-03 -.163E-03
0.112E+03 0.141E+03 -.117E+02 -.114E+03 -.143E+03 0.114E+02 0.252E+01 0.254E+01 0.227E+00 -.214E-03 -.256E-03 0.221E-04
-.164E+03 0.888E+02 0.380E+02 0.167E+03 -.906E+02 -.381E+02 -.307E+01 0.176E+01 0.170E-01 0.890E-04 0.111E-02 -.317E-03
0.997E+02 -.980E+02 -.132E+03 -.101E+03 0.999E+02 0.135E+03 0.148E+01 -.188E+01 -.224E+01 0.205E-03 0.535E-03 -.398E-03
-.649E+02 -.156E+03 0.720E+02 0.658E+02 0.159E+03 -.727E+02 -.100E+01 -.319E+01 0.785E+00 -.142E-04 -.873E-03 0.429E-04
0.915E+01 0.415E+02 -.299E+02 -.911E+01 -.441E+02 0.319E+02 -.155E-01 0.262E+01 -.189E+01 -.233E-04 -.705E-04 0.322E-04
0.440E+02 0.160E+02 0.288E+02 -.463E+02 -.161E+02 -.309E+02 0.237E+01 0.134E+00 0.210E+01 -.329E-04 -.143E-04 -.389E-05
-.280E+02 0.259E+02 0.406E+02 0.291E+02 -.273E+02 -.434E+02 -.107E+01 0.144E+01 0.269E+01 0.703E-05 0.283E-04 -.444E-04
-.436E+02 0.133E+02 -.291E+02 0.457E+02 -.136E+02 0.316E+02 -.207E+01 0.315E+00 -.239E+01 0.237E-04 0.469E-04 0.130E-04
0.496E+02 -.192E+02 -.105E+02 -.528E+02 0.200E+02 0.103E+02 0.309E+01 -.849E+00 0.181E+00 0.132E-04 0.222E-04 0.173E-04
-.897E+01 -.243E+02 -.485E+02 0.104E+02 0.255E+02 0.512E+02 -.141E+01 -.117E+01 -.262E+01 0.777E-05 0.485E-04 0.308E-04
-.129E+01 -.149E+02 0.538E+01 0.417E+01 0.195E+02 -.513E+01 -.273E+01 -.436E+01 -.247E+00 0.215E-04 -.301E-04 0.191E-04
0.453E+01 -.282E+02 0.468E+02 -.536E+01 0.294E+02 -.498E+02 0.843E+00 -.124E+01 0.288E+01 0.113E-04 -.205E-04 -.768E-05
-.340E+02 -.380E+02 -.166E+02 0.359E+02 0.401E+02 0.184E+02 -.186E+01 -.196E+01 -.170E+01 -.361E-04 -.214E-04 -.117E-04
0.233E+02 0.857E+01 0.732E+01 -.262E+02 -.132E+02 -.759E+01 0.274E+01 0.439E+01 0.251E+00 0.528E-04 -.180E-05 0.245E-04
-----------------------------------------------------------------------------------------------
-.256E+01 -.763E+01 -.782E+01 0.675E-13 0.906E-13 -.320E-13 0.253E+01 0.760E+01 0.780E+01 0.108E-04 0.854E-03 -.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72631 2.24059 4.93589 -0.041655 -0.041130 0.013723
5.91381 4.55587 4.21438 0.036287 -0.020379 -0.026302
3.14081 3.50048 6.74170 0.008828 -0.001645 -0.012736
3.71915 5.71638 5.30657 -0.064216 -0.064561 0.057467
3.31606 2.18490 5.76978 -0.041899 -0.063559 -0.015870
6.13798 2.96197 4.52274 -0.015417 -0.049693 -0.017118
3.00238 5.13767 6.66849 -0.015078 0.037957 -0.025996
5.10998 5.95965 4.46779 -0.030342 0.059817 0.039000
3.32512 0.98250 6.63587 0.019417 -0.016338 0.068259
2.20221 2.12896 4.78394 -0.009415 0.025693 -0.016878
6.62948 2.30571 3.28873 0.030408 0.004361 -0.060989
7.10517 2.81782 5.64192 0.042121 0.015469 0.050243
1.57300 5.52590 6.58890 -0.062333 -0.015016 0.021522
3.66089 5.68458 7.88295 0.033268 0.032864 0.016365
3.11173 9.12747 4.74266 0.161320 0.252387 0.006854
4.73017 6.52699 3.15467 0.014273 0.043415 -0.077692
5.97722 6.86946 5.25699 0.096151 0.061894 0.004592
2.71940 8.49826 4.70664 -0.161717 -0.261536 -0.024443
-----------------------------------------------------------------------------------
total drift: -0.028709 -0.029596 -0.011963
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3459127311 eV
energy without entropy= -91.3611410962 energy(sigma->0) = -91.35098885
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.982 0.005 4.220
2 1.234 2.982 0.005 4.220
3 1.238 2.970 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.672 0.959 0.308 1.939
6 0.671 0.959 0.312 1.942
7 0.674 0.959 0.306 1.938
8 0.673 0.960 0.311 1.944
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.26 26.18
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.120
User time (sec): 156.808
System time (sec): 1.312
Elapsed time (sec): 158.368
Maximum memory used (kb): 886472.
Average memory used (kb): N/A
Minor page faults: 172920
Major page faults: 0
Voluntary context switches: 4162