iterations/neb0_image08_iter203_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 05:57:53
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 0.471 0.227 0.493- 6 1.64 5 1.64
2 0.590 0.457 0.414- 8 1.64 6 1.64
3 0.314 0.348 0.678- 5 1.65 7 1.65
4 0.376 0.569 0.537- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.299 0.450- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.513 0.598 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.220 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.364 0.568 0.794- 7 1.49
15 0.314 0.901 0.470- 18 0.75
16 0.471 0.659 0.321- 8 1.49
17 0.604 0.686 0.528- 8 1.49
18 0.272 0.841 0.457- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471403490 0.226954940 0.493124030
0.590453000 0.457416580 0.414201620
0.313806440 0.348450570 0.677951820
0.376147860 0.568821210 0.537262540
0.330104480 0.219612120 0.576614900
0.612549640 0.298534560 0.450267300
0.300339470 0.512548130 0.671415510
0.512525580 0.597541140 0.449324850
0.331162310 0.096702840 0.660140940
0.218444070 0.219921110 0.477887170
0.663572420 0.231008480 0.328125060
0.708595850 0.289376030 0.563809800
0.156915020 0.551070400 0.660970040
0.364399580 0.568288890 0.793773380
0.313602210 0.901001270 0.470494280
0.470977020 0.659071650 0.320646740
0.603509320 0.685626180 0.528447230
0.271578520 0.840571750 0.456600540
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)
0.47140349 0.22695494 0.49312403
0.59045300 0.45741658 0.41420162
0.31380644 0.34845057 0.67795182
0.37614786 0.56882121 0.53726254
0.33010448 0.21961212 0.57661490
0.61254964 0.29853456 0.45026730
0.30033947 0.51254813 0.67141551
0.51252558 0.59754114 0.44932485
0.33116231 0.09670284 0.66014094
0.21844407 0.21992111 0.47788717
0.66357242 0.23100848 0.32812506
0.70859585 0.28937603 0.56380980
0.15691502 0.55107040 0.66097004
0.36439958 0.56828889 0.79377338
0.31360221 0.90100127 0.47049428
0.47097702 0.65907165 0.32064674
0.60350932 0.68562618 0.52844723
0.27157852 0.84057175 0.45660054
position of ions in cartesian coordinates (Angst):
4.71403490 2.26954940 4.93124030
5.90453000 4.57416580 4.14201620
3.13806440 3.48450570 6.77951820
3.76147860 5.68821210 5.37262540
3.30104480 2.19612120 5.76614900
6.12549640 2.98534560 4.50267300
3.00339470 5.12548130 6.71415510
5.12525580 5.97541140 4.49324850
3.31162310 0.96702840 6.60140940
2.18444070 2.19921110 4.77887170
6.63572420 2.31008480 3.28125060
7.08595850 2.89376030 5.63809800
1.56915020 5.51070400 6.60970040
3.64399580 5.68288890 7.93773380
3.13602210 9.01001270 4.70494280
4.70977020 6.59071650 3.20646740
6.03509320 6.85626180 5.28447230
2.71578520 8.40571750 4.56600540
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4054 (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) : 0.3737385E+03 (-0.1427975E+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 = 1070.20140408
-Hartree energ DENC = -2861.76943179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04573757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00882070
eigenvalues EBANDS = -267.47283547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.73851309 eV
energy without entropy = 373.72969238 energy(sigma->0) = 373.73557285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3701953E+03 (-0.3578163E+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 = 1070.20140408
-Hartree energ DENC = -2861.76943179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04573757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00191228
eigenvalues EBANDS = -637.66125033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54318980 eV
energy without entropy = 3.54127752 energy(sigma->0) = 3.54255237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003122E+03 (-0.1000058E+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 = 1070.20140408
-Hartree energ DENC = -2861.76943179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04573757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01497295
eigenvalues EBANDS = -737.98655040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76904960 eV
energy without entropy = -96.78402255 energy(sigma->0) = -96.77404058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4488215E+01 (-0.4475546E+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 = 1070.20140408
-Hartree energ DENC = -2861.76943179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04573757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768525
eigenvalues EBANDS = -742.47747806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25726495 eV
energy without entropy = -101.27495021 energy(sigma->0) = -101.26316004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8745987E-01 (-0.8740680E-01)
number of electron 50.0000006 magnetization
augmentation part 2.7042048 magnetization
Broyden mixing:
rms(total) = 0.22704E+01 rms(broyden)= 0.22695E+01
rms(prec ) = 0.27741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -2861.76943179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04573757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01735350
eigenvalues EBANDS = -742.56460617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34472482 eV
energy without entropy = -101.36207832 energy(sigma->0) = -101.35050932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8690173E+01 (-0.3105826E+01)
number of electron 50.0000010 magnetization
augmentation part 2.1352846 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11871E+01
rms(prec ) = 0.13198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
1.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -2963.91143038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89129614
PAW double counting = 3155.12555979 -3093.52058927
entropy T*S EENTRO = 0.02007796
eigenvalues EBANDS = -637.09602148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65455196 eV
energy without entropy = -92.67462992 energy(sigma->0) = -92.66124462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8631478E+00 (-0.1741304E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0490105 magnetization
Broyden mixing:
rms(total) = 0.47896E+00 rms(broyden)= 0.47890E+00
rms(prec ) = 0.58244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1174 1.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -2990.38693409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07562721
PAW double counting = 4866.33751523 -4804.85946678
entropy T*S EENTRO = 0.01711069
eigenvalues EBANDS = -611.81181167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79140413 eV
energy without entropy = -91.80851482 energy(sigma->0) = -91.79710769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3745152E+00 (-0.5379468E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0675950 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.22104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1951 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3005.93086296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37570314
PAW double counting = 5631.28792114 -5569.82175692
entropy T*S EENTRO = 0.01492478
eigenvalues EBANDS = -597.17937339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41688893 eV
energy without entropy = -91.43181372 energy(sigma->0) = -91.42186386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8083236E-01 (-0.1327170E-01)
number of electron 50.0000009 magnetization
augmentation part 2.0701274 magnetization
Broyden mixing:
rms(total) = 0.41927E-01 rms(broyden)= 0.41906E-01
rms(prec ) = 0.84268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.4391 1.0989 1.0989 1.6905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3021.60730611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37832931
PAW double counting = 5930.92523216 -5869.51169005
entropy T*S EENTRO = 0.01478065
eigenvalues EBANDS = -582.37195781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33605657 eV
energy without entropy = -91.35083722 energy(sigma->0) = -91.34098346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7943683E-02 (-0.4532351E-02)
number of electron 50.0000009 magnetization
augmentation part 2.0593200 magnetization
Broyden mixing:
rms(total) = 0.30330E-01 rms(broyden)= 0.30318E-01
rms(prec ) = 0.52568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6614
2.5038 2.5038 0.9568 1.1713 1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3031.50046903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76905861
PAW double counting = 5943.35277038 -5881.95472734
entropy T*S EENTRO = 0.01520614
eigenvalues EBANDS = -572.84650692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32811289 eV
energy without entropy = -91.34331903 energy(sigma->0) = -91.33318160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4834453E-02 (-0.1409184E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0671054 magnetization
Broyden mixing:
rms(total) = 0.15012E-01 rms(broyden)= 0.15003E-01
rms(prec ) = 0.29663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
2.8203 1.9606 1.9606 0.9481 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3032.56280826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66728601
PAW double counting = 5860.79609147 -5799.34902927
entropy T*S EENTRO = 0.01516122
eigenvalues EBANDS = -571.73620379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33294734 eV
energy without entropy = -91.34810856 energy(sigma->0) = -91.33800108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2808597E-02 (-0.2809250E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0670425 magnetization
Broyden mixing:
rms(total) = 0.10705E-01 rms(broyden)= 0.10705E-01
rms(prec ) = 0.18837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
3.6399 2.4992 2.1129 1.1613 1.1613 0.9471 1.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3035.53432521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77309414
PAW double counting = 5882.42226074 -5820.97491424
entropy T*S EENTRO = 0.01516842
eigenvalues EBANDS = -568.87359507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33575594 eV
energy without entropy = -91.35092436 energy(sigma->0) = -91.34081208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3553531E-02 (-0.2018775E-03)
number of electron 50.0000009 magnetization
augmentation part 2.0639733 magnetization
Broyden mixing:
rms(total) = 0.47418E-02 rms(broyden)= 0.47371E-02
rms(prec ) = 0.89559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
4.0915 2.3921 2.3155 1.5012 0.9536 1.0824 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.29085375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79672557
PAW double counting = 5884.36245785 -5822.91739544
entropy T*S EENTRO = 0.01523250
eigenvalues EBANDS = -567.14203149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33930947 eV
energy without entropy = -91.35454198 energy(sigma->0) = -91.34438697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3490673E-02 (-0.8976695E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0653500 magnetization
Broyden mixing:
rms(total) = 0.35048E-02 rms(broyden)= 0.35022E-02
rms(prec ) = 0.56285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
5.5241 2.6682 2.3491 1.6407 1.0852 1.0852 0.9190 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.59840537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78551778
PAW double counting = 5884.72272032 -5823.27545784
entropy T*S EENTRO = 0.01525119
eigenvalues EBANDS = -566.82898149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34280014 eV
energy without entropy = -91.35805133 energy(sigma->0) = -91.34788387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9895471E-03 (-0.2144261E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0644169 magnetization
Broyden mixing:
rms(total) = 0.28413E-02 rms(broyden)= 0.28405E-02
rms(prec ) = 0.42626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
5.7452 2.7046 2.2276 1.8557 1.1349 1.1349 0.9512 0.9512 0.9880 0.9880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.87353404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79507164
PAW double counting = 5888.47258653 -5827.02851671
entropy T*S EENTRO = 0.01525868
eigenvalues EBANDS = -566.56121106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34378969 eV
energy without entropy = -91.35904837 energy(sigma->0) = -91.34887592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9230515E-03 (-0.1969657E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0647882 magnetization
Broyden mixing:
rms(total) = 0.12238E-02 rms(broyden)= 0.12213E-02
rms(prec ) = 0.22769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
6.7510 3.1349 2.5208 1.9908 1.1623 1.1623 1.1858 0.9521 0.9521 1.0116
1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.78754261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78636054
PAW double counting = 5884.31677060 -5822.87072545
entropy T*S EENTRO = 0.01523483
eigenvalues EBANDS = -566.64136592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34471274 eV
energy without entropy = -91.35994757 energy(sigma->0) = -91.34979102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.7091483E-03 (-0.6711745E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0648123 magnetization
Broyden mixing:
rms(total) = 0.14359E-02 rms(broyden)= 0.14358E-02
rms(prec ) = 0.18977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9809
6.9741 3.4134 2.5401 2.1318 1.6866 1.1434 1.1434 0.9438 0.9438 0.9046
0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.78991032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78525443
PAW double counting = 5884.47704475 -5823.03119307
entropy T*S EENTRO = 0.01523423
eigenvalues EBANDS = -566.63840719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34542189 eV
energy without entropy = -91.36065612 energy(sigma->0) = -91.35049997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2315716E-03 (-0.2758141E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0649095 magnetization
Broyden mixing:
rms(total) = 0.87588E-03 rms(broyden)= 0.87561E-03
rms(prec ) = 0.11308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0798
7.3029 4.1395 2.6097 2.6097 1.7376 1.0413 1.0413 1.3428 1.1710 1.1710
0.9970 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.74670727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78305511
PAW double counting = 5883.27537271 -5821.82900382
entropy T*S EENTRO = 0.01524012
eigenvalues EBANDS = -566.68016559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34565346 eV
energy without entropy = -91.36089358 energy(sigma->0) = -91.35073350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1352117E-03 (-0.3457300E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0646534 magnetization
Broyden mixing:
rms(total) = 0.64649E-03 rms(broyden)= 0.64574E-03
rms(prec ) = 0.82487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0391
7.5972 4.4104 2.5618 2.5618 1.7889 1.0590 1.0590 1.4992 1.1646 1.1646
0.9844 0.9844 0.9341 0.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.75046825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78371823
PAW double counting = 5883.86489205 -5822.41905421
entropy T*S EENTRO = 0.01524499
eigenvalues EBANDS = -566.67667675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34578867 eV
energy without entropy = -91.36103366 energy(sigma->0) = -91.35087034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1208829E-04 (-0.2616531E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0646627 magnetization
Broyden mixing:
rms(total) = 0.38331E-03 rms(broyden)= 0.38329E-03
rms(prec ) = 0.48797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
7.7110 4.5460 2.6094 2.6094 1.9035 1.1260 1.1260 1.2387 1.1599 1.1599
1.0927 1.0927 0.9305 0.9305 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.75706505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78420031
PAW double counting = 5884.15741411 -5822.71156397
entropy T*S EENTRO = 0.01524145
eigenvalues EBANDS = -566.67058289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34580076 eV
energy without entropy = -91.36104221 energy(sigma->0) = -91.35088125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1360345E-04 (-0.4918402E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0646639 magnetization
Broyden mixing:
rms(total) = 0.14078E-03 rms(broyden)= 0.14018E-03
rms(prec ) = 0.19238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
7.8592 4.7760 2.8186 2.5513 1.9266 1.1339 1.1339 1.5611 1.2238 1.2238
1.1727 1.1727 0.9458 0.9458 0.8879 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.75679870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78427360
PAW double counting = 5884.06820744 -5822.62235585
entropy T*S EENTRO = 0.01524026
eigenvalues EBANDS = -566.67093639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34581437 eV
energy without entropy = -91.36105462 energy(sigma->0) = -91.35089445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.9186499E-05 (-0.1152873E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0646639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.20140408
-Hartree energ DENC = -3037.75869179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78435326
PAW double counting = 5883.98188570 -5822.53606960
entropy T*S EENTRO = 0.01524077
eigenvalues EBANDS = -566.66909716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34582355 eV
energy without entropy = -91.36106432 energy(sigma->0) = -91.35090381
--------------------------------------------------------------------------------------------------------
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 -79.7194 2 -79.6969 3 -79.6936 4 -79.7405 5 -93.1576
6 -93.1472 7 -93.1652 8 -93.1706 9 -39.7085 10 -39.6561
11 -39.6777 12 -39.6324 13 -39.6942 14 -39.7032 15 -40.4668
16 -39.6796 17 -39.6750 18 -40.4671
E-fermi : -5.7074 XC(G=0): -2.6042 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3160 2.00000
2 -23.7920 2.00000
3 -23.7759 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
13.687 -16.771 -0.031 -0.020 -0.001 0.039 0.025 0.001
-16.771 20.579 0.040 0.025 0.001 -0.050 -0.032 -0.001
-0.031 0.040 -10.246 0.011 -0.038 12.657 -0.015 0.051
-0.020 0.025 0.011 -10.253 0.061 -0.015 12.666 -0.082
-0.001 0.001 -0.038 0.061 -10.361 0.051 -0.082 12.810
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0.001 -0.001 0.051 -0.082 12.810 -0.068 0.110 -15.760
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.109 0.067 0.001 0.044 0.027 0.001
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0.001 0.000 0.052 -0.083 0.428 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 240.12544 1168.66084 -338.58692 -21.52395 -43.44607 -726.47349
Hartree 912.07544 1631.34162 494.33635 -24.74898 -33.25253 -472.32719
E(xc) -204.43720 -203.96625 -204.84088 0.10707 -0.00535 -0.60970
Local -1727.86751 -3358.45070 -747.18386 50.25057 76.54358 1175.50055
n-local 14.31553 14.02235 15.31867 -0.73646 0.19124 0.87585
augment 7.59231 7.04401 8.01355 -0.01578 -0.00296 0.76785
Kinetic 747.28194 731.09285 762.08109 -3.40967 -0.12806 22.23218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3809903 -2.7222217 -3.3289433 -0.0772073 -0.1001475 -0.0339510
in kB -5.4169460 -4.3614820 -5.3335575 -0.1236998 -0.1604541 -0.0543956
external PRESSURE = -5.0373285 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.176E+03 0.632E+02 0.291E+02 -.189E+03 -.712E+02 0.162E+00 0.127E+02 0.805E+01 -.648E-05 -.230E-03 0.996E-04
-.160E+03 -.522E+02 0.136E+03 0.170E+03 0.555E+02 -.151E+03 -.108E+02 -.338E+01 0.142E+02 0.191E-03 0.164E-03 -.331E-03
0.949E+02 0.633E+02 -.193E+03 -.952E+02 -.702E+02 0.214E+03 0.294E+00 0.686E+01 -.207E+02 -.122E-03 -.840E-04 0.402E-03
0.899E+02 -.147E+03 0.275E+02 -.102E+03 0.153E+03 -.371E+02 0.118E+02 -.557E+01 0.947E+01 -.143E-03 0.276E-03 0.531E-04
0.112E+03 0.142E+03 -.813E+01 -.115E+03 -.144E+03 0.785E+01 0.265E+01 0.227E+01 0.254E+00 -.265E-03 0.126E-03 0.441E-03
-.163E+03 0.895E+02 0.373E+02 0.166E+03 -.909E+02 -.371E+02 -.317E+01 0.152E+01 -.128E+00 0.173E-03 0.429E-03 -.173E-03
0.102E+03 -.983E+02 -.133E+03 -.103E+03 0.100E+03 0.135E+03 0.137E+01 -.184E+01 -.203E+01 0.155E-03 -.128E-03 -.339E-04
-.640E+02 -.159E+03 0.657E+02 0.652E+02 0.162E+03 -.667E+02 -.126E+01 -.300E+01 0.108E+01 -.858E-04 -.233E-03 0.319E-04
0.925E+01 0.420E+02 -.284E+02 -.923E+01 -.447E+02 0.302E+02 -.253E-01 0.265E+01 -.181E+01 -.215E-04 -.509E-04 0.475E-04
0.442E+02 0.150E+02 0.291E+02 -.465E+02 -.150E+02 -.312E+02 0.236E+01 -.442E-02 0.210E+01 -.306E-04 -.442E-05 0.208E-04
-.281E+02 0.264E+02 0.399E+02 0.292E+02 -.279E+02 -.425E+02 -.110E+01 0.145E+01 0.264E+01 0.193E-04 -.157E-04 -.692E-04
-.436E+02 0.122E+02 -.295E+02 0.456E+02 -.124E+02 0.319E+02 -.204E+01 0.188E+00 -.240E+01 0.322E-04 0.293E-04 0.463E-04
0.495E+02 -.192E+02 -.979E+01 -.525E+02 0.200E+02 0.958E+01 0.307E+01 -.826E+00 0.227E+00 0.210E-05 -.388E-06 0.527E-04
-.837E+01 -.242E+02 -.483E+02 0.972E+01 0.254E+02 0.509E+02 -.136E+01 -.119E+01 -.261E+01 0.118E-04 0.260E-04 0.362E-04
-.196E+01 -.163E+02 0.267E+01 0.484E+01 0.205E+02 -.172E+01 -.284E+01 -.408E+01 -.938E+00 0.387E-04 -.188E-04 0.300E-04
0.542E+01 -.293E+02 0.454E+02 -.630E+01 0.306E+02 -.482E+02 0.901E+00 -.132E+01 0.279E+01 0.142E-04 0.275E-04 -.372E-04
-.346E+02 -.371E+02 -.169E+02 0.365E+02 0.389E+02 0.185E+02 -.191E+01 -.185E+01 -.166E+01 -.397E-04 0.168E-04 0.970E-05
0.242E+02 0.662E+01 0.112E+02 -.271E+02 -.108E+02 -.122E+02 0.286E+01 0.410E+01 0.943E+00 0.720E-04 0.199E-04 0.364E-04
-----------------------------------------------------------------------------------------------
-.957E+00 -.863E+01 -.945E+01 -.249E-13 0.959E-13 0.320E-13 0.968E+00 0.864E+01 0.946E+01 -.449E-05 0.349E-03 0.663E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71403 2.26955 4.93124 -0.048750 -0.043043 0.013906
5.90453 4.57417 4.14202 -0.020619 -0.032730 0.029257
3.13806 3.48451 6.77952 -0.004804 0.019765 0.019318
3.76148 5.68821 5.37263 0.113248 0.096854 -0.121335
3.30104 2.19612 5.76615 0.046509 0.021704 -0.026395
6.12550 2.98535 4.50267 0.025390 0.047511 -0.007064
3.00339 5.12548 6.71416 -0.001811 -0.015688 0.014795
5.12526 5.97541 4.49325 -0.093969 -0.008674 0.070928
3.31162 0.96703 6.60141 -0.010447 0.024754 -0.004884
2.18444 2.19921 4.77887 0.015724 -0.030553 0.012779
6.63572 2.31008 3.28125 -0.015072 0.000728 0.029182
7.08596 2.89376 5.63810 0.003915 -0.034203 -0.001847
1.56915 5.51070 6.60970 0.031777 -0.020663 0.009276
3.64400 5.68289 7.93773 -0.019116 -0.025971 -0.015512
3.13602 9.01001 4.70494 0.034701 0.063580 0.009332
4.70977 6.59072 3.20647 0.013206 0.028017 0.037121
6.03509 6.85626 5.28447 -0.027078 -0.037090 -0.051314
2.71579 8.40572 4.56601 -0.042803 -0.054295 -0.017541
-----------------------------------------------------------------------------------
total drift: 0.010448 0.008001 0.005319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3458235523 eV
energy without entropy= -91.3610643192 energy(sigma->0) = -91.35090381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.211
4 1.234 2.977 0.005 4.216
5 0.672 0.954 0.305 1.930
6 0.671 0.954 0.308 1.933
7 0.673 0.956 0.305 1.934
8 0.672 0.952 0.305 1.928
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 159.693
User time (sec): 158.917
System time (sec): 0.776
Elapsed time (sec): 159.906
Maximum memory used (kb): 895924.
Average memory used (kb): N/A
Minor page faults: 146776
Major page faults: 0
Voluntary context switches: 2646