iterations/neb0_image03_iter60_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:16:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.231 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.387- 6 1.64 8 1.65
3 0.331 0.372 0.665- 5 1.64 7 1.64
4 0.315 0.620 0.584- 18 0.95 7 1.66
5 0.330 0.239 0.569- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.591 0.331 0.434- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.272 0.519 0.708- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.528 0.641 0.390- 16 1.48 15 1.49 17 1.49 2 1.65
9 0.328 0.120 0.660- 5 1.49
10 0.213 0.240 0.477- 5 1.50
11 0.659 0.266 0.319- 6 1.49
12 0.684 0.351 0.550- 6 1.49
13 0.124 0.515 0.720- 7 1.49
14 0.339 0.561 0.834- 7 1.48
15 0.390 0.694 0.374- 8 1.49
16 0.606 0.690 0.274- 8 1.48
17 0.591 0.691 0.516- 8 1.49
18 0.310 0.715 0.591- 4 0.95
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)
0.468352800 0.230843890 0.479911300
0.531155460 0.475876230 0.386510090
0.330500730 0.371775030 0.664614990
0.315296590 0.620399880 0.584095290
0.330395330 0.238559610 0.569184150
0.590955690 0.331367760 0.434386050
0.272495330 0.518731730 0.708204890
0.527701910 0.641044410 0.389862260
0.328273110 0.120232140 0.659557680
0.212668830 0.240228500 0.476866670
0.658767060 0.265882620 0.319453680
0.684224030 0.351183360 0.549508110
0.124169440 0.514845360 0.720277700
0.338571970 0.560669940 0.834374140
0.389764440 0.694140860 0.373972210
0.605577940 0.690423520 0.273927130
0.590744860 0.690998070 0.515501980
0.310470580 0.715315040 0.590849690
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)
0.46835280 0.23084389 0.47991130
0.53115546 0.47587623 0.38651009
0.33050073 0.37177503 0.66461499
0.31529659 0.62039988 0.58409529
0.33039533 0.23855961 0.56918415
0.59095569 0.33136776 0.43438605
0.27249533 0.51873173 0.70820489
0.52770191 0.64104441 0.38986226
0.32827311 0.12023214 0.65955768
0.21266883 0.24022850 0.47686667
0.65876706 0.26588262 0.31945368
0.68422403 0.35118336 0.54950811
0.12416944 0.51484536 0.72027770
0.33857197 0.56066994 0.83437414
0.38976444 0.69414086 0.37397221
0.60557794 0.69042352 0.27392713
0.59074486 0.69099807 0.51550198
0.31047058 0.71531504 0.59084969
position of ions in cartesian coordinates (Angst):
4.68352800 2.30843890 4.79911300
5.31155460 4.75876230 3.86510090
3.30500730 3.71775030 6.64614990
3.15296590 6.20399880 5.84095290
3.30395330 2.38559610 5.69184150
5.90955690 3.31367760 4.34386050
2.72495330 5.18731730 7.08204890
5.27701910 6.41044410 3.89862260
3.28273110 1.20232140 6.59557680
2.12668830 2.40228500 4.76866670
6.58767060 2.65882620 3.19453680
6.84224030 3.51183360 5.49508110
1.24169440 5.14845360 7.20277700
3.38571970 5.60669940 8.34374140
3.89764440 6.94140860 3.73972210
6.05577940 6.90423520 2.73927130
5.90744860 6.90998070 5.15501980
3.10470580 7.15315040 5.90849690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3679968E+03 (-0.1432346E+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 = 982.89224358
-Hartree energ DENC = -2776.04654064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05623958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00783845
eigenvalues EBANDS = -271.62211615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.99680590 eV
energy without entropy = 368.00464435 energy(sigma->0) = 367.99941872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3640579E+03 (-0.3508235E+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 = 982.89224358
-Hartree energ DENC = -2776.04654064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05623958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144974
eigenvalues EBANDS = -635.68929428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93891597 eV
energy without entropy = 3.93746623 energy(sigma->0) = 3.93843272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9931807E+02 (-0.9898769E+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 = 982.89224358
-Hartree energ DENC = -2776.04654064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05623958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02044384
eigenvalues EBANDS = -735.02636203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37915769 eV
energy without entropy = -95.39960152 energy(sigma->0) = -95.38597230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4715644E+01 (-0.4705447E+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 = 982.89224358
-Hartree energ DENC = -2776.04654064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05623958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02825499
eigenvalues EBANDS = -739.74981742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09480192 eV
energy without entropy = -100.12305691 energy(sigma->0) = -100.10422025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9191260E-01 (-0.9187409E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6769908 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2776.04654064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05623958
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02762413
eigenvalues EBANDS = -739.84109915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18671451 eV
energy without entropy = -100.21433864 energy(sigma->0) = -100.19592256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8619501E+01 (-0.3076954E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1193528 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
1.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2879.34163528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76052668
PAW double counting = 3101.47785810 -3039.89791383
entropy T*S EENTRO = 0.02711825
eigenvalues EBANDS = -633.12056238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56721369 eV
energy without entropy = -91.59433194 energy(sigma->0) = -91.57625311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8431044E+00 (-0.1873968E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0286513 magnetization
Broyden mixing:
rms(total) = 0.48301E+00 rms(broyden)= 0.48294E+00
rms(prec ) = 0.59290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1498 1.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2906.58091370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88386911
PAW double counting = 4729.15570538 -4667.70203730
entropy T*S EENTRO = 0.02682483
eigenvalues EBANDS = -607.03495241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72410931 eV
energy without entropy = -90.75093414 energy(sigma->0) = -90.73305092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4043582E+00 (-0.5671478E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0522705 magnetization
Broyden mixing:
rms(total) = 0.16603E+00 rms(broyden)= 0.16602E+00
rms(prec ) = 0.23208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1925 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2921.89661443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11774477
PAW double counting = 5438.67018425 -5377.21822586
entropy T*S EENTRO = 0.02578320
eigenvalues EBANDS = -592.54601781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31975111 eV
energy without entropy = -90.34553431 energy(sigma->0) = -90.32834551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9659073E-01 (-0.1436614E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0554208 magnetization
Broyden mixing:
rms(total) = 0.43621E-01 rms(broyden)= 0.43595E-01
rms(prec ) = 0.90905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.3675 1.1115 1.1115 1.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2938.40894760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15169321
PAW double counting = 5734.86849938 -5673.47239876
entropy T*S EENTRO = 0.02541547
eigenvalues EBANDS = -576.91481686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22316038 eV
energy without entropy = -90.24857585 energy(sigma->0) = -90.23163220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8333758E-02 (-0.4863332E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0443680 magnetization
Broyden mixing:
rms(total) = 0.32985E-01 rms(broyden)= 0.32970E-01
rms(prec ) = 0.57622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
2.3351 2.3351 0.9227 1.1325 1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2947.77622412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53380645
PAW double counting = 5768.43195046 -5707.04927252
entropy T*S EENTRO = 0.02485351
eigenvalues EBANDS = -567.90733518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21482662 eV
energy without entropy = -90.23968013 energy(sigma->0) = -90.22311113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3696713E-02 (-0.7755256E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0478907 magnetization
Broyden mixing:
rms(total) = 0.12518E-01 rms(broyden)= 0.12514E-01
rms(prec ) = 0.32282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
2.7068 2.1466 0.9874 1.2146 1.1953 1.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2949.23563094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48595995
PAW double counting = 5711.19682702 -5649.77568524
entropy T*S EENTRO = 0.02534455
eigenvalues EBANDS = -566.44273345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21852334 eV
energy without entropy = -90.24386788 energy(sigma->0) = -90.22697152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3198635E-02 (-0.5763459E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0509630 magnetization
Broyden mixing:
rms(total) = 0.13217E-01 rms(broyden)= 0.13210E-01
rms(prec ) = 0.23817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.7269 2.6058 0.9628 1.1603 1.1603 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2951.81656092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55741350
PAW double counting = 5710.42011461 -5648.98721711
entropy T*S EENTRO = 0.02554715
eigenvalues EBANDS = -563.94841398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22172197 eV
energy without entropy = -90.24726912 energy(sigma->0) = -90.23023769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3027287E-02 (-0.1654319E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0491625 magnetization
Broyden mixing:
rms(total) = 0.74127E-02 rms(broyden)= 0.74105E-02
rms(prec ) = 0.15165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
3.6844 2.4687 2.1792 0.9315 1.0885 1.0885 1.0446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2952.71820009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55008145
PAW double counting = 5698.48889872 -5637.05396518
entropy T*S EENTRO = 0.02476502
eigenvalues EBANDS = -563.04372395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22474926 eV
energy without entropy = -90.24951428 energy(sigma->0) = -90.23300427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3511248E-02 (-0.1214341E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0482496 magnetization
Broyden mixing:
rms(total) = 0.54297E-02 rms(broyden)= 0.54280E-02
rms(prec ) = 0.90233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.3828 2.4835 2.3841 1.1491 1.1491 1.0479 0.8799 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.26405567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58795264
PAW double counting = 5709.04224030 -5647.60660170
entropy T*S EENTRO = 0.02416507
eigenvalues EBANDS = -561.53935592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22826051 eV
energy without entropy = -90.25242557 energy(sigma->0) = -90.23631553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2355331E-02 (-0.3201157E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0478620 magnetization
Broyden mixing:
rms(total) = 0.37655E-02 rms(broyden)= 0.37646E-02
rms(prec ) = 0.60577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7715
5.1538 2.6817 2.1432 1.3878 1.0530 1.0530 1.1571 1.1571 1.0313 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.59875192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59024783
PAW double counting = 5708.81183007 -5647.37810139
entropy T*S EENTRO = 0.02395446
eigenvalues EBANDS = -561.20718967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23061584 eV
energy without entropy = -90.25457030 energy(sigma->0) = -90.23860066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1612074E-02 (-0.5408027E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0495101 magnetization
Broyden mixing:
rms(total) = 0.30334E-02 rms(broyden)= 0.30302E-02
rms(prec ) = 0.44719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
6.0817 2.8695 2.5520 1.7499 1.0257 1.0257 1.1300 1.1300 1.0935 0.9048
0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.47303865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57301164
PAW double counting = 5703.83167160 -5642.39452246
entropy T*S EENTRO = 0.02392779
eigenvalues EBANDS = -561.32067261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23222791 eV
energy without entropy = -90.25615570 energy(sigma->0) = -90.24020384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8537099E-03 (-0.1262306E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0489919 magnetization
Broyden mixing:
rms(total) = 0.19541E-02 rms(broyden)= 0.19533E-02
rms(prec ) = 0.26185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8389
6.2727 2.9009 2.4805 1.8846 1.0944 1.0944 1.2104 1.2104 1.0982 1.0982
0.8798 0.8419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.65680395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58005271
PAW double counting = 5708.33859291 -5646.90370454
entropy T*S EENTRO = 0.02358644
eigenvalues EBANDS = -561.14219998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23308162 eV
energy without entropy = -90.25666806 energy(sigma->0) = -90.24094377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3411857E-03 (-0.1066821E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0486671 magnetization
Broyden mixing:
rms(total) = 0.88119E-03 rms(broyden)= 0.87950E-03
rms(prec ) = 0.13862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
7.1714 3.8228 2.6005 2.1386 1.0643 1.0643 1.3933 1.0797 1.0797 1.0743
1.0743 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.61792753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57746706
PAW double counting = 5708.68624584 -5647.25108409
entropy T*S EENTRO = 0.02328460
eigenvalues EBANDS = -561.17880345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23342281 eV
energy without entropy = -90.25670740 energy(sigma->0) = -90.24118434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1664973E-03 (-0.1571402E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0487102 magnetization
Broyden mixing:
rms(total) = 0.61948E-03 rms(broyden)= 0.61920E-03
rms(prec ) = 0.97542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.3328 4.0035 2.5929 2.2101 1.6806 1.1225 1.1225 1.0802 1.0802 1.1032
1.1032 0.9354 0.8358 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.59296018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57597097
PAW double counting = 5708.83296018 -5647.39753927
entropy T*S EENTRO = 0.02316460
eigenvalues EBANDS = -561.20258038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23358930 eV
energy without entropy = -90.25675390 energy(sigma->0) = -90.24131084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6813705E-04 (-0.1435331E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0488506 magnetization
Broyden mixing:
rms(total) = 0.41223E-03 rms(broyden)= 0.41185E-03
rms(prec ) = 0.69068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9985
7.7193 4.3887 2.6252 2.6252 1.9458 1.0937 1.0937 1.0326 1.0326 1.3082
1.1746 1.1746 0.8930 0.8930 0.9774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.56545897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57474014
PAW double counting = 5708.21084514 -5646.77500640
entropy T*S EENTRO = 0.02308827
eigenvalues EBANDS = -561.22926039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23365744 eV
energy without entropy = -90.25674571 energy(sigma->0) = -90.24135353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 451
total energy-change (2. order) :-0.5526427E-04 (-0.1335164E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0488613 magnetization
Broyden mixing:
rms(total) = 0.59541E-03 rms(broyden)= 0.59492E-03
rms(prec ) = 0.82093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0105
8.0845 4.7444 2.7840 2.7840 1.8596 1.8078 1.0859 1.0859 1.0339 1.0339
1.1377 1.1377 0.9479 0.8924 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.55982738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57491206
PAW double counting = 5707.87897473 -5646.44323611
entropy T*S EENTRO = 0.02292480
eigenvalues EBANDS = -561.23485558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23371271 eV
energy without entropy = -90.25663751 energy(sigma->0) = -90.24135431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4100617E-05 (-0.4437264E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0488613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.89224358
-Hartree energ DENC = -2954.55967051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57490105
PAW double counting = 5707.86286751 -5646.42713878
entropy T*S EENTRO = 0.02282034
eigenvalues EBANDS = -561.23489120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23371681 eV
energy without entropy = -90.25653714 energy(sigma->0) = -90.24132358
--------------------------------------------------------------------------------------------------------
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 -79.6296 2 -79.5202 3 -79.7492 4 -79.6999 5 -93.1522
6 -93.0368 7 -93.0904 8 -92.4767 9 -39.6818 10 -39.6707
11 -39.5972 12 -39.5844 13 -39.6377 14 -39.6690 15 -39.3930
16 -39.3129 17 -39.5061 18 -44.3114
E-fermi : -5.6842 XC(G=0): -2.6257 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3380 2.00000
2 -23.9935 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.747 20.548 0.064 0.027 -0.010 -0.080 -0.034 0.013
-0.050 0.064 -10.246 0.013 -0.038 12.656 -0.017 0.050
-0.021 0.027 0.013 -10.242 0.061 -0.017 12.651 -0.081
0.008 -0.010 -0.038 0.061 -10.326 0.050 -0.081 12.763
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total augmentation occupancy for first ion, spin component: 1
2.999 0.566 0.174 0.073 -0.028 0.071 0.029 -0.011
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-0.011 -0.005 0.052 -0.084 0.399 0.015 -0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -77.72796 1185.97432 -125.35622 -68.94253 -57.37310 -652.42191
Hartree 711.53594 1547.98315 695.05422 -49.53656 -41.24070 -468.30208
E(xc) -204.58170 -203.35630 -204.55909 -0.02359 -0.04177 -0.41959
Local -1228.72915 -3267.39167 -1166.49151 115.84985 99.22820 1107.55332
n-local 16.63546 15.62297 16.02515 -0.45858 0.01871 0.31802
augment 8.15250 5.52359 8.21999 0.16967 -0.03817 0.50290
Kinetic 764.31053 705.69426 767.40979 3.43246 -0.75481 11.77329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8713276 -2.4166171 -2.1646093 0.4907152 -0.2016429 -0.9960458
in kB -4.6003760 -3.8718491 -3.4680880 0.7862128 -0.3230676 -1.5958421
external PRESSURE = -3.9801043 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.197E+03 0.631E+02 0.457E+02 -.218E+03 -.718E+02 -.338E+01 0.206E+02 0.875E+01 -.200E-02 0.336E-04 0.143E-02
-.483E+02 -.400E+02 0.138E+03 0.372E+02 0.366E+02 -.148E+03 0.110E+02 0.336E+01 0.105E+02 -.127E-02 0.358E-02 0.175E-02
0.341E+02 0.616E+02 -.153E+03 -.223E+02 -.646E+02 0.164E+03 -.119E+02 0.311E+01 -.103E+02 -.241E-02 0.457E-02 0.222E-02
0.614E+02 -.131E+03 0.280E+02 -.515E+02 0.108E+03 -.550E+02 -.994E+01 0.213E+02 0.272E+02 -.261E-02 0.306E-03 0.804E-03
0.116E+03 0.139E+03 -.950E+01 -.119E+03 -.142E+03 0.950E+01 0.236E+01 0.216E+01 -.395E-01 -.108E-02 0.113E-02 0.132E-02
-.169E+03 0.619E+02 0.330E+02 0.172E+03 -.623E+02 -.330E+02 -.359E+01 0.495E+00 -.123E-02 0.454E-03 -.196E-02 0.146E-02
0.996E+02 -.531E+02 -.152E+03 -.101E+03 0.550E+02 0.155E+03 0.185E+01 -.182E+01 -.277E+01 -.499E-03 0.309E-02 -.304E-03
-.427E+02 -.144E+03 0.530E+02 0.434E+02 0.149E+03 -.540E+02 -.682E+00 -.456E+01 0.927E+00 -.214E-02 0.421E-02 0.790E-03
0.101E+02 0.420E+02 -.286E+02 -.101E+02 -.445E+02 0.305E+02 0.305E-01 0.249E+01 -.194E+01 -.232E-03 -.191E-03 0.284E-03
0.452E+02 0.155E+02 0.268E+02 -.475E+02 -.154E+02 -.286E+02 0.245E+01 -.327E-01 0.194E+01 -.207E-03 0.256E-03 0.186E-03
-.330E+02 0.240E+02 0.370E+02 0.344E+02 -.254E+02 -.394E+02 -.145E+01 0.141E+01 0.247E+01 0.155E-03 -.119E-03 -.237E-03
-.448E+02 0.262E+01 -.292E+02 0.467E+02 -.221E+01 0.316E+02 -.194E+01 -.411E+00 -.240E+01 0.244E-03 0.226E-03 0.494E-03
0.496E+02 -.464E+01 -.173E+02 -.528E+02 0.451E+01 0.176E+02 0.315E+01 0.663E-01 -.234E+00 0.434E-03 0.405E-03 0.822E-04
-.907E+01 -.169E+02 -.478E+02 0.105E+02 0.178E+02 0.506E+02 -.144E+01 -.901E+00 -.271E+01 -.360E-03 0.208E-03 -.262E-03
0.259E+02 -.303E+02 0.262E+02 -.288E+02 0.314E+02 -.267E+02 0.295E+01 -.107E+01 0.309E+00 -.447E-03 0.311E-05 0.420E-03
-.238E+02 -.242E+02 0.342E+02 0.257E+02 0.253E+02 -.368E+02 -.162E+01 -.106E+01 0.246E+01 -.161E-03 0.227E-03 -.124E-03
-.301E+02 -.289E+02 -.237E+02 0.314E+02 0.300E+02 0.263E+02 -.131E+01 -.102E+01 -.260E+01 -.390E-03 0.156E-03 0.329E-03
0.141E+02 -.107E+03 -.889E+01 -.145E+02 0.116E+03 0.944E+01 0.356E+00 -.883E+01 -.373E+00 -.162E-03 -.203E-02 0.115E-03
-----------------------------------------------------------------------------------------------
0.131E+02 -.353E+02 -.312E+02 -.764E-13 -.284E-13 0.853E-13 -.131E+02 0.352E+02 0.312E+02 -.127E-01 0.141E-01 0.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68353 2.30844 4.79911 -0.020475 0.098288 0.055934
5.31155 4.75876 3.86510 -0.042443 -0.006508 -0.001800
3.30501 3.71775 6.64615 -0.096827 0.097857 0.119334
3.15297 6.20400 5.84095 -0.086273 -1.033269 0.213931
3.30395 2.38560 5.69184 -0.016416 -0.103297 -0.036029
5.90956 3.31368 4.34386 -0.038195 0.058339 -0.028144
2.72495 5.18732 7.08205 0.101431 0.135539 -0.263361
5.27702 6.41044 3.89862 -0.039336 0.020383 -0.085417
3.28273 1.20232 6.59558 -0.017463 -0.030303 -0.062304
2.12669 2.40229 4.76867 0.082361 0.009262 0.077726
6.58767 2.65883 3.19454 0.005950 0.002251 0.007862
6.84224 3.51183 5.49508 -0.035219 -0.003780 -0.032371
1.24169 5.14845 7.20278 -0.023537 -0.069612 0.073158
3.38572 5.60670 8.34374 -0.020654 -0.045544 0.099302
3.89764 6.94141 3.73972 0.109205 -0.018644 -0.165346
6.05578 6.90424 2.73927 0.246894 0.033056 -0.156420
5.90745 6.90998 5.15502 0.000424 0.038221 0.013924
3.10471 7.15315 5.90850 -0.109427 0.817761 0.170022
-----------------------------------------------------------------------------------
total drift: 0.009126 -0.004531 -0.016428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2337168063 eV
energy without entropy= -90.2565371418 energy(sigma->0) = -90.24132358
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.966 0.005 4.210
2 1.232 2.978 0.005 4.214
3 1.233 2.982 0.004 4.220
4 1.244 2.964 0.010 4.218
5 0.671 0.955 0.307 1.933
6 0.670 0.956 0.307 1.933
7 0.673 0.960 0.299 1.931
8 0.687 0.976 0.205 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.657
User time (sec): 158.777
System time (sec): 0.880
Elapsed time (sec): 159.810
Maximum memory used (kb): 897092.
Average memory used (kb): N/A
Minor page faults: 167946
Major page faults: 0
Voluntary context switches: 3363