./iterations/neb0_image06_iter187_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 05:12:51
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 0.476 0.224 0.486- 6 1.64 5 1.65
2 0.570 0.475 0.456- 6 1.62 8 1.62
3 0.306 0.354 0.655- 5 1.64 7 1.64
4 0.329 0.577 0.507- 7 1.66 8 1.71
5 0.332 0.219 0.566- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.317 0.455- 12 1.48 11 1.48 2 1.62 1 1.64
7 0.286 0.517 0.656- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.484 0.613 0.446- 16 1.48 17 1.50 2 1.62 4 1.71
9 0.338 0.106 0.661- 5 1.48
10 0.224 0.204 0.464- 5 1.49
11 0.660 0.284 0.321- 6 1.48
12 0.709 0.294 0.560- 6 1.48
13 0.145 0.546 0.694- 7 1.49
14 0.377 0.581 0.755- 7 1.49
15 0.391 0.815 0.524- 18 0.76
16 0.469 0.658 0.306- 8 1.48
17 0.581 0.706 0.513- 8 1.50
18 0.324 0.783 0.505- 15 0.76
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)
0.476076250 0.224100880 0.486438350
0.570045690 0.474965800 0.456054410
0.305582990 0.353971050 0.654873230
0.329330430 0.576651710 0.507338940
0.331889280 0.218971090 0.565511910
0.607248520 0.317079480 0.455421920
0.286342430 0.516957830 0.656110330
0.484421310 0.612594100 0.445983480
0.337868600 0.105877750 0.661041530
0.223662380 0.204105630 0.464319260
0.659706900 0.283664620 0.320999810
0.709199970 0.294293750 0.560359510
0.145328500 0.545902280 0.693970750
0.377301890 0.581190300 0.754976380
0.391321520 0.814551370 0.524160990
0.469233860 0.658392500 0.305893150
0.581367000 0.705836510 0.512576200
0.324158410 0.783411200 0.505027900
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)
0.47607625 0.22410088 0.48643835
0.57004569 0.47496580 0.45605441
0.30558299 0.35397105 0.65487323
0.32933043 0.57665171 0.50733894
0.33188928 0.21897109 0.56551191
0.60724852 0.31707948 0.45542192
0.28634243 0.51695783 0.65611033
0.48442131 0.61259410 0.44598348
0.33786860 0.10587775 0.66104153
0.22366238 0.20410563 0.46431926
0.65970690 0.28366462 0.32099981
0.70919997 0.29429375 0.56035951
0.14532850 0.54590228 0.69397075
0.37730189 0.58119030 0.75497638
0.39132152 0.81455137 0.52416099
0.46923386 0.65839250 0.30589315
0.58136700 0.70583651 0.51257620
0.32415841 0.78341120 0.50502790
position of ions in cartesian coordinates (Angst):
4.76076250 2.24100880 4.86438350
5.70045690 4.74965800 4.56054410
3.05582990 3.53971050 6.54873230
3.29330430 5.76651710 5.07338940
3.31889280 2.18971090 5.65511910
6.07248520 3.17079480 4.55421920
2.86342430 5.16957830 6.56110330
4.84421310 6.12594100 4.45983480
3.37868600 1.05877750 6.61041530
2.23662380 2.04105630 4.64319260
6.59706900 2.83664620 3.20999810
7.09199970 2.94293750 5.60359510
1.45328500 5.45902280 6.93970750
3.77301890 5.81190300 7.54976380
3.91321520 8.14551370 5.24160990
4.69233860 6.58392500 3.05893150
5.81367000 7.05836510 5.12576200
3.24158410 7.83411200 5.05027900
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4061 (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 : 640
total energy-change (2. order) : 0.3716359E+03 (-0.1435225E+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 = 1148.54547361
-Hartree energ DENC = -2938.79810308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47762363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01282524
eigenvalues EBANDS = -271.30107550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.63591142 eV
energy without entropy = 371.64873666 energy(sigma->0) = 371.64018650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3671749E+03 (-0.3551589E+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 = 1148.54547361
-Hartree energ DENC = -2938.79810308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47762363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00493737
eigenvalues EBANDS = -638.49371058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46103894 eV
energy without entropy = 4.45610157 energy(sigma->0) = 4.45939315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004579E+03 (-0.1001144E+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 = 1148.54547361
-Hartree energ DENC = -2938.79810308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47762363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01583922
eigenvalues EBANDS = -738.96248806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99683669 eV
energy without entropy = -96.01267591 energy(sigma->0) = -96.00211643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530667E+01 (-0.4518874E+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 = 1148.54547361
-Hartree energ DENC = -2938.79810308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47762363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02328206
eigenvalues EBANDS = -743.50059772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52750350 eV
energy without entropy = -100.55078556 energy(sigma->0) = -100.53526419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8962354E-01 (-0.8957995E-01)
number of electron 49.9999809 magnetization
augmentation part 2.6944533 magnetization
Broyden mixing:
rms(total) = 0.22658E+01 rms(broyden)= 0.22649E+01
rms(prec ) = 0.27658E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -2938.79810308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47762363
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02291281
eigenvalues EBANDS = -743.58985200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61712704 eV
energy without entropy = -100.64003985 energy(sigma->0) = -100.62476464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8574334E+01 (-0.3057372E+01)
number of electron 49.9999835 magnetization
augmentation part 2.1288447 magnetization
Broyden mixing:
rms(total) = 0.11853E+01 rms(broyden)= 0.11849E+01
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
1.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3040.36801808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21136402
PAW double counting = 3153.32989416 -3091.70843394
entropy T*S EENTRO = 0.01899456
eigenvalues EBANDS = -638.70721897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.04279345 eV
energy without entropy = -92.06178801 energy(sigma->0) = -92.04912497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8411801E+00 (-0.1730305E+00)
number of electron 49.9999837 magnetization
augmentation part 2.0397337 magnetization
Broyden mixing:
rms(total) = 0.48084E+00 rms(broyden)= 0.48077E+00
rms(prec ) = 0.58561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.1204 1.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3067.36565811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35810623
PAW double counting = 4868.04645886 -4806.55232905
entropy T*S EENTRO = 0.01606979
eigenvalues EBANDS = -612.88488586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20161334 eV
energy without entropy = -91.21768312 energy(sigma->0) = -91.20696993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3785531E+00 (-0.5524435E-01)
number of electron 49.9999837 magnetization
augmentation part 2.0613903 magnetization
Broyden mixing:
rms(total) = 0.16481E+00 rms(broyden)= 0.16479E+00
rms(prec ) = 0.22555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.1874 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3083.03098228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.61464000
PAW double counting = 5620.21773788 -5558.72849787
entropy T*S EENTRO = 0.01398714
eigenvalues EBANDS = -598.09056990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82306022 eV
energy without entropy = -90.83704736 energy(sigma->0) = -90.82772260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8788408E-01 (-0.1269759E-01)
number of electron 49.9999837 magnetization
augmentation part 2.0626268 magnetization
Broyden mixing:
rms(total) = 0.42186E-01 rms(broyden)= 0.42163E-01
rms(prec ) = 0.86835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.3860 1.0928 1.0928 1.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3099.29288509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61960149
PAW double counting = 5920.84285315 -5859.41040682
entropy T*S EENTRO = 0.01346092
eigenvalues EBANDS = -582.68842460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73517614 eV
energy without entropy = -90.74863706 energy(sigma->0) = -90.73966311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1005276E-01 (-0.3671822E-02)
number of electron 49.9999838 magnetization
augmentation part 2.0539235 magnetization
Broyden mixing:
rms(total) = 0.28458E-01 rms(broyden)= 0.28448E-01
rms(prec ) = 0.54114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
2.5129 2.5129 0.9515 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3108.42029588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97537269
PAW double counting = 5938.27156297 -5876.85055742
entropy T*S EENTRO = 0.01351872
eigenvalues EBANDS = -573.89534925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72512338 eV
energy without entropy = -90.73864210 energy(sigma->0) = -90.72962962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4097498E-02 (-0.9399278E-03)
number of electron 49.9999837 magnetization
augmentation part 2.0595176 magnetization
Broyden mixing:
rms(total) = 0.14325E-01 rms(broyden)= 0.14317E-01
rms(prec ) = 0.30159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
2.7086 1.9437 1.7153 0.9677 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3111.11852083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94061968
PAW double counting = 5858.22050566 -5796.75740695
entropy T*S EENTRO = 0.01353460
eigenvalues EBANDS = -571.20857785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72922088 eV
energy without entropy = -90.74275548 energy(sigma->0) = -90.73373241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2839003E-02 (-0.2206633E-03)
number of electron 49.9999838 magnetization
augmentation part 2.0580659 magnetization
Broyden mixing:
rms(total) = 0.82276E-02 rms(broyden)= 0.82264E-02
rms(prec ) = 0.18944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
3.5309 2.4999 2.0686 1.1302 1.1302 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3113.80230647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03643819
PAW double counting = 5880.80058423 -5819.33833094
entropy T*S EENTRO = 0.01342159
eigenvalues EBANDS = -568.62249128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73205988 eV
energy without entropy = -90.74548147 energy(sigma->0) = -90.73653374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3920317E-02 (-0.1452679E-03)
number of electron 49.9999837 magnetization
augmentation part 2.0584895 magnetization
Broyden mixing:
rms(total) = 0.61711E-02 rms(broyden)= 0.61697E-02
rms(prec ) = 0.10879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
3.6002 2.3661 2.3661 0.9387 1.1384 1.1384 1.2017 1.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3115.48066089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03774222
PAW double counting = 5869.55586417 -5808.08472830
entropy T*S EENTRO = 0.01339788
eigenvalues EBANDS = -566.95822009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73598020 eV
energy without entropy = -90.74937808 energy(sigma->0) = -90.74044616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3588721E-02 (-0.1164918E-03)
number of electron 49.9999838 magnetization
augmentation part 2.0574289 magnetization
Broyden mixing:
rms(total) = 0.43456E-02 rms(broyden)= 0.43420E-02
rms(prec ) = 0.71566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
5.2873 2.6650 2.2519 1.4709 1.1146 1.1146 0.8945 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.24431945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05183621
PAW double counting = 5877.71624693 -5816.24959230
entropy T*S EENTRO = 0.01352659
eigenvalues EBANDS = -566.20789170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73956892 eV
energy without entropy = -90.75309550 energy(sigma->0) = -90.74407778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1562693E-02 (-0.2723523E-04)
number of electron 49.9999838 magnetization
augmentation part 2.0570385 magnetization
Broyden mixing:
rms(total) = 0.40762E-02 rms(broyden)= 0.40756E-02
rms(prec ) = 0.57986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8839
5.8511 2.7412 2.3190 1.8066 1.1120 1.1120 0.9481 0.9481 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.48040317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05194119
PAW double counting = 5879.33430828 -5817.86825596
entropy T*S EENTRO = 0.01350403
eigenvalues EBANDS = -565.97285079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74113161 eV
energy without entropy = -90.75463564 energy(sigma->0) = -90.74563295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1354913E-02 (-0.3989618E-04)
number of electron 49.9999838 magnetization
augmentation part 2.0574185 magnetization
Broyden mixing:
rms(total) = 0.18310E-02 rms(broyden)= 0.18283E-02
rms(prec ) = 0.28341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
6.8245 3.2043 2.6010 1.9686 1.1531 1.1531 1.2183 0.9682 0.8953 1.0085
1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.47214861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04661095
PAW double counting = 5878.15107254 -5816.68424607
entropy T*S EENTRO = 0.01345356
eigenvalues EBANDS = -565.97785370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74248652 eV
energy without entropy = -90.75594008 energy(sigma->0) = -90.74697104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7515203E-03 (-0.1132860E-04)
number of electron 49.9999838 magnetization
augmentation part 2.0578404 magnetization
Broyden mixing:
rms(total) = 0.14267E-02 rms(broyden)= 0.14260E-02
rms(prec ) = 0.18782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
7.1084 3.4813 2.5165 2.1940 1.5188 1.1412 1.1412 0.9231 1.0355 1.0355
0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.38708131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04068997
PAW double counting = 5876.91189660 -5815.44431502
entropy T*S EENTRO = 0.01346975
eigenvalues EBANDS = -566.05852285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74323804 eV
energy without entropy = -90.75670779 energy(sigma->0) = -90.74772796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2595219E-03 (-0.2722348E-05)
number of electron 49.9999838 magnetization
augmentation part 2.0578519 magnetization
Broyden mixing:
rms(total) = 0.83129E-03 rms(broyden)= 0.83116E-03
rms(prec ) = 0.10831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0741
7.4910 4.1940 2.6003 2.5338 1.8060 1.0170 1.0170 1.1531 1.1531 1.0536
1.0536 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.34662541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03840014
PAW double counting = 5875.99552159 -5814.52758931
entropy T*S EENTRO = 0.01347403
eigenvalues EBANDS = -566.09730340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74349757 eV
energy without entropy = -90.75697159 energy(sigma->0) = -90.74798891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1242429E-03 (-0.1856559E-05)
number of electron 49.9999838 magnetization
augmentation part 2.0576968 magnetization
Broyden mixing:
rms(total) = 0.26471E-03 rms(broyden)= 0.26430E-03
rms(prec ) = 0.37713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0051
7.5767 4.2339 2.5923 2.4705 1.8508 1.0229 1.0229 1.1367 1.1367 1.0888
1.0888 1.0115 0.9681 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.34210382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03881395
PAW double counting = 5876.55512439 -5815.08737927
entropy T*S EENTRO = 0.01348146
eigenvalues EBANDS = -566.10218332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74362181 eV
energy without entropy = -90.75710327 energy(sigma->0) = -90.74811563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2188210E-04 (-0.4000340E-06)
number of electron 49.9999838 magnetization
augmentation part 2.0576613 magnetization
Broyden mixing:
rms(total) = 0.17664E-03 rms(broyden)= 0.17650E-03
rms(prec ) = 0.25509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0810
7.8595 4.7423 2.6890 2.6890 2.2426 1.7865 1.0210 1.0210 1.1531 1.1531
1.0613 1.0613 0.9130 0.9113 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.35188952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03942360
PAW double counting = 5876.84828445 -5815.38065723
entropy T*S EENTRO = 0.01348033
eigenvalues EBANDS = -566.09291013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74364369 eV
energy without entropy = -90.75712402 energy(sigma->0) = -90.74813713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2596983E-04 (-0.4101783E-06)
number of electron 49.9999838 magnetization
augmentation part 2.0576348 magnetization
Broyden mixing:
rms(total) = 0.20620E-03 rms(broyden)= 0.20615E-03
rms(prec ) = 0.25860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.9509 4.8486 2.9365 2.6411 2.1611 1.8344 1.1407 1.1407 1.0218 1.0218
0.9177 0.9177 1.0751 1.0751 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.35876008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03982592
PAW double counting = 5876.87308243 -5815.40557275
entropy T*S EENTRO = 0.01347889
eigenvalues EBANDS = -566.08634888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74366966 eV
energy without entropy = -90.75714855 energy(sigma->0) = -90.74816262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2050258E-05 (-0.6161224E-07)
number of electron 49.9999838 magnetization
augmentation part 2.0576348 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.54547361
-Hartree energ DENC = -3116.35877230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03977457
PAW double counting = 5876.85782742 -5815.39028490
entropy T*S EENTRO = 0.01347867
eigenvalues EBANDS = -566.08631998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74367171 eV
energy without entropy = -90.75715038 energy(sigma->0) = -90.74816460
--------------------------------------------------------------------------------------------------------
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 -79.6650 2 -79.7015 3 -79.7189 4 -79.6009 5 -93.1117
6 -93.0195 7 -93.1788 8 -93.2786 9 -39.6239 10 -39.6555
11 -39.5835 12 -39.5807 13 -39.8208 14 -39.6745 15 -40.6412
16 -39.7897 17 -39.6516 18 -40.7614
E-fermi : -5.6572 XC(G=0): -2.5610 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.8186 2.00000
3 -23.7078 2.00000
4 -23.1849 2.00000
5 -14.2644 2.00000
6 -13.2437 2.00000
7 -12.8310 2.00000
8 -11.0912 2.00000
9 -10.6927 2.00000
10 -9.7370 2.00000
11 -9.5885 2.00000
12 -9.2975 2.00000
13 -9.1966 2.00000
14 -8.8904 2.00000
15 -8.6527 2.00000
16 -8.4066 2.00000
17 -8.1906 2.00000
18 -7.5673 2.00000
19 -7.4503 2.00000
20 -7.1810 2.00000
21 -7.0335 2.00000
22 -6.5091 2.00000
23 -6.2309 2.00038
24 -6.1218 2.00492
25 -5.8173 1.98051
26 0.1556 0.00000
27 0.2434 0.00000
28 0.4348 0.00000
29 0.6304 0.00000
30 0.8771 0.00000
31 1.3268 0.00000
32 1.3957 0.00000
33 1.4701 0.00000
34 1.6044 0.00000
35 1.6247 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3224 2.00000
2 -23.8191 2.00000
3 -23.7083 2.00000
4 -23.1854 2.00000
5 -14.2646 2.00000
6 -13.2440 2.00000
7 -12.8314 2.00000
8 -11.0918 2.00000
9 -10.6926 2.00000
10 -9.7354 2.00000
11 -9.5894 2.00000
12 -9.3005 2.00000
13 -9.1974 2.00000
14 -8.8907 2.00000
15 -8.6523 2.00000
16 -8.4071 2.00000
17 -8.1907 2.00000
18 -7.5683 2.00000
19 -7.4515 2.00000
20 -7.1820 2.00000
21 -7.0343 2.00000
22 -6.5105 2.00000
23 -6.2311 2.00038
24 -6.1213 2.00497
25 -5.8214 1.99059
26 0.2081 0.00000
27 0.3523 0.00000
28 0.4237 0.00000
29 0.7200 0.00000
30 0.8128 0.00000
31 1.0926 0.00000
32 1.3981 0.00000
33 1.4997 0.00000
34 1.5778 0.00000
35 1.6888 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8190 2.00000
3 -23.7083 2.00000
4 -23.1853 2.00000
5 -14.2629 2.00000
6 -13.2451 2.00000
7 -12.8365 2.00000
8 -11.0809 2.00000
9 -10.6722 2.00000
10 -9.8002 2.00000
11 -9.5904 2.00000
12 -9.3006 2.00000
13 -9.2025 2.00000
14 -8.8617 2.00000
15 -8.6512 2.00000
16 -8.3573 2.00000
17 -8.2159 2.00000
18 -7.5652 2.00000
19 -7.4519 2.00000
20 -7.1731 2.00000
21 -7.0287 2.00000
22 -6.5424 2.00000
23 -6.2259 2.00044
24 -6.1229 2.00481
25 -5.8247 1.99809
26 0.2722 0.00000
27 0.3362 0.00000
28 0.4597 0.00000
29 0.5490 0.00000
30 0.9473 0.00000
31 1.2074 0.00000
32 1.2245 0.00000
33 1.5520 0.00000
34 1.5946 0.00000
35 1.7573 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8190 2.00000
3 -23.7082 2.00000
4 -23.1854 2.00000
5 -14.2646 2.00000
6 -13.2440 2.00000
7 -12.8313 2.00000
8 -11.0918 2.00000
9 -10.6930 2.00000
10 -9.7372 2.00000
11 -9.5894 2.00000
12 -9.2980 2.00000
13 -9.1971 2.00000
14 -8.8903 2.00000
15 -8.6531 2.00000
16 -8.4072 2.00000
17 -8.1913 2.00000
18 -7.5682 2.00000
19 -7.4509 2.00000
20 -7.1816 2.00000
21 -7.0334 2.00000
22 -6.5103 2.00000
23 -6.2329 2.00036
24 -6.1216 2.00494
25 -5.8190 1.98465
26 0.2223 0.00000
27 0.2998 0.00000
28 0.5630 0.00000
29 0.6342 0.00000
30 0.7481 0.00000
31 0.9080 0.00000
32 1.3356 0.00000
33 1.5476 0.00000
34 1.6835 0.00000
35 1.7565 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8190 2.00000
3 -23.7082 2.00000
4 -23.1853 2.00000
5 -14.2629 2.00000
6 -13.2450 2.00000
7 -12.8366 2.00000
8 -11.0809 2.00000
9 -10.6716 2.00000
10 -9.7983 2.00000
11 -9.5908 2.00000
12 -9.3029 2.00000
13 -9.2031 2.00000
14 -8.8613 2.00000
15 -8.6505 2.00000
16 -8.3573 2.00000
17 -8.2153 2.00000
18 -7.5652 2.00000
19 -7.4525 2.00000
20 -7.1730 2.00000
21 -7.0291 2.00000
22 -6.5426 2.00000
23 -6.2252 2.00044
24 -6.1219 2.00491
25 -5.8281 2.00556
26 0.3032 0.00000
27 0.4540 0.00000
28 0.5283 0.00000
29 0.6030 0.00000
30 0.9462 0.00000
31 1.0234 0.00000
32 1.3009 0.00000
33 1.4196 0.00000
34 1.5192 0.00000
35 1.6831 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8190 2.00000
3 -23.7083 2.00000
4 -23.1853 2.00000
5 -14.2629 2.00000
6 -13.2450 2.00000
7 -12.8365 2.00000
8 -11.0808 2.00000
9 -10.6722 2.00000
10 -9.8001 2.00000
11 -9.5906 2.00000
12 -9.3006 2.00000
13 -9.2027 2.00000
14 -8.8611 2.00000
15 -8.6514 2.00000
16 -8.3572 2.00000
17 -8.2160 2.00000
18 -7.5653 2.00000
19 -7.4521 2.00000
20 -7.1725 2.00000
21 -7.0282 2.00000
22 -6.5427 2.00000
23 -6.2273 2.00042
24 -6.1217 2.00493
25 -5.8254 1.99963
26 0.2803 0.00000
27 0.3854 0.00000
28 0.5083 0.00000
29 0.6488 0.00000
30 0.9224 0.00000
31 1.0629 0.00000
32 1.2886 0.00000
33 1.3799 0.00000
34 1.5881 0.00000
35 1.6725 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8189 2.00000
3 -23.7082 2.00000
4 -23.1854 2.00000
5 -14.2646 2.00000
6 -13.2440 2.00000
7 -12.8314 2.00000
8 -11.0917 2.00000
9 -10.6924 2.00000
10 -9.7353 2.00000
11 -9.5896 2.00000
12 -9.3005 2.00000
13 -9.1976 2.00000
14 -8.8901 2.00000
15 -8.6521 2.00000
16 -8.4072 2.00000
17 -8.1909 2.00000
18 -7.5684 2.00000
19 -7.4513 2.00000
20 -7.1816 2.00000
21 -7.0340 2.00000
22 -6.5104 2.00000
23 -6.2323 2.00037
24 -6.1204 2.00506
25 -5.8222 1.99250
26 0.1969 0.00000
27 0.3605 0.00000
28 0.5463 0.00000
29 0.8257 0.00000
30 0.8941 0.00000
31 0.9567 0.00000
32 1.2194 0.00000
33 1.3977 0.00000
34 1.5366 0.00000
35 1.7410 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.8186 2.00000
3 -23.7079 2.00000
4 -23.1850 2.00000
5 -14.2628 2.00000
6 -13.2448 2.00000
7 -12.8364 2.00000
8 -11.0804 2.00000
9 -10.6713 2.00000
10 -9.7980 2.00000
11 -9.5907 2.00000
12 -9.3027 2.00000
13 -9.2030 2.00000
14 -8.8604 2.00000
15 -8.6500 2.00000
16 -8.3568 2.00000
17 -8.2151 2.00000
18 -7.5647 2.00000
19 -7.4518 2.00000
20 -7.1719 2.00000
21 -7.0283 2.00000
22 -6.5419 2.00000
23 -6.2260 2.00043
24 -6.1205 2.00505
25 -5.8282 2.00565
26 0.2703 0.00000
27 0.4370 0.00000
28 0.6208 0.00000
29 0.6792 0.00000
30 1.0429 0.00000
31 1.1783 0.00000
32 1.2400 0.00000
33 1.3300 0.00000
34 1.4329 0.00000
35 1.6809 0.00000
--------------------------------------------------------------------------------------------------------
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
13.675 -16.756 -0.042 -0.022 0.005 0.053 0.028 -0.006
-16.756 20.560 0.053 0.028 -0.006 -0.067 -0.036 0.008
-0.042 0.053 -10.248 0.009 -0.044 12.659 -0.012 0.058
-0.022 0.028 0.009 -10.237 0.054 -0.012 12.644 -0.072
0.005 -0.006 -0.044 0.054 -10.345 0.058 -0.072 12.789
0.053 -0.067 12.659 -0.012 0.058 -15.555 0.017 -0.078
0.028 -0.036 -0.012 12.644 -0.072 0.017 -15.536 0.096
-0.006 0.008 0.058 -0.072 12.789 -0.078 0.096 -15.730
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.149 0.077 -0.017 0.060 0.031 -0.007
0.575 0.141 0.137 0.072 -0.017 0.028 0.015 -0.003
0.149 0.137 2.277 -0.027 0.090 0.286 -0.014 0.060
0.077 0.072 -0.027 2.275 -0.101 -0.014 0.275 -0.073
-0.017 -0.017 0.090 -0.101 2.475 0.060 -0.073 0.420
0.060 0.028 0.286 -0.014 0.060 0.040 -0.005 0.017
0.031 0.015 -0.014 0.275 -0.073 -0.005 0.039 -0.020
-0.007 -0.003 0.060 -0.073 0.420 0.017 -0.020 0.079
------------------------ 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 342.82801 1311.40635 -505.69103 -86.89002 -82.49931 -620.40929
Hartree 997.06972 1740.57050 378.70880 -62.31589 -60.85039 -413.65445
E(xc) -204.49490 -204.00867 -205.18197 -0.06841 0.03330 -0.46171
Local -1912.79371 -3610.57994 -467.65386 148.38344 143.36283 1017.99004
n-local 15.23214 14.21371 15.24058 0.63938 -0.90707 0.08979
augment 7.30966 7.02689 8.04900 -0.05693 0.08992 0.55797
Kinetic 742.37414 735.28393 766.13791 -1.46565 1.11836 16.70471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9418884 1.4458269 -2.8575198 -1.7740980 0.3476265 0.8170513
in kB -7.9177816 2.3164711 -4.5782534 -2.8424195 0.5569593 1.3090611
external PRESSURE = -3.3931880 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.193E+03 0.732E+02 0.490E+02 -.210E+03 -.823E+02 -.222E+01 0.172E+02 0.909E+01 0.115E-03 -.671E-03 -.159E-03
-.175E+03 -.614E+02 0.591E+02 0.185E+03 0.662E+02 -.566E+02 -.105E+02 -.496E+01 -.264E+01 0.104E-03 0.306E-03 -.378E-04
0.104E+03 0.678E+02 -.181E+03 -.105E+03 -.736E+02 0.198E+03 0.148E+01 0.580E+01 -.170E+02 -.164E-03 -.880E-04 0.820E-03
0.150E+03 -.119E+03 0.855E+02 -.168E+03 0.124E+03 -.103E+03 0.186E+02 -.443E+01 0.175E+02 0.241E-03 0.199E-03 0.128E-03
0.107E+03 0.150E+03 -.829E+01 -.109E+03 -.153E+03 0.847E+01 0.217E+01 0.263E+01 -.174E+00 0.180E-03 0.565E-03 0.415E-03
-.172E+03 0.776E+02 0.491E+02 0.175E+03 -.783E+02 -.497E+02 -.298E+01 0.469E+00 0.542E+00 -.301E-03 -.206E-03 0.567E-04
0.975E+02 -.903E+02 -.144E+03 -.974E+02 0.923E+02 0.147E+03 0.117E+00 -.206E+01 -.268E+01 0.541E-04 -.945E-03 0.493E-03
-.520E+02 -.157E+03 0.780E+02 0.567E+02 0.159E+03 -.809E+02 -.507E+01 -.157E+01 0.302E+01 0.315E-03 0.135E-03 -.108E-03
0.769E+01 0.410E+02 -.318E+02 -.761E+01 -.435E+02 0.339E+02 -.149E+00 0.245E+01 -.209E+01 0.535E-06 -.216E-04 0.476E-04
0.422E+02 0.201E+02 0.301E+02 -.445E+02 -.204E+02 -.322E+02 0.230E+01 0.317E+00 0.216E+01 -.107E-04 -.113E-04 0.504E-05
-.296E+02 0.170E+02 0.449E+02 0.308E+02 -.178E+02 -.479E+02 -.115E+01 0.699E+00 0.292E+01 0.204E-04 -.403E-04 -.646E-04
-.451E+02 0.143E+02 -.269E+02 0.474E+02 -.149E+02 0.293E+02 -.222E+01 0.486E+00 -.227E+01 0.209E-04 -.168E-04 0.368E-04
0.471E+02 -.160E+02 -.231E+02 -.501E+02 0.166E+02 0.237E+02 0.301E+01 -.597E+00 -.878E+00 0.423E-05 -.439E-04 0.842E-04
-.150E+02 -.257E+02 -.481E+02 0.170E+02 0.269E+02 0.504E+02 -.191E+01 -.139E+01 -.209E+01 0.976E-06 -.780E-05 0.709E-04
-.134E+02 -.342E+02 -.772E+01 0.172E+02 0.367E+02 0.895E+01 -.422E+01 -.209E+01 -.131E+01 0.840E-05 0.564E-04 0.421E-05
-.160E+01 -.248E+02 0.501E+02 0.107E+01 0.258E+02 -.532E+02 0.271E+00 -.102E+01 0.305E+01 0.333E-04 0.642E-04 -.520E-04
-.359E+02 -.380E+02 -.125E+02 0.374E+02 0.399E+02 0.140E+02 -.213E+01 -.184E+01 -.128E+01 -.264E-04 0.440E-04 -.171E-04
0.307E+02 -.259E+02 0.698E+01 -.348E+02 0.245E+02 -.807E+01 0.442E+01 0.200E+01 0.117E+01 0.455E-04 0.896E-04 0.160E-04
-----------------------------------------------------------------------------------------------
0.134E+00 -.121E+02 -.703E+01 0.000E+00 0.213E-13 -.142E-13 -.123E+00 0.121E+02 0.703E+01 0.641E-03 -.593E-03 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76076 2.24101 4.86438 -0.186216 -0.013166 0.005165
5.70046 4.74966 4.56054 0.124235 -0.209781 -0.105646
3.05583 3.53971 6.54873 -0.010206 0.071074 0.167440
3.29330 5.76652 5.07339 0.823549 -0.066196 -0.140640
3.31889 2.18971 5.65512 0.075784 -0.119954 0.010023
6.07249 3.17079 4.55422 0.208283 -0.220988 -0.118548
2.86342 5.16958 6.56110 0.205790 -0.021743 -0.092580
4.84421 6.12594 4.45983 -0.417886 -0.132358 0.185930
3.37869 1.05878 6.61042 -0.067051 -0.094588 0.010698
2.23662 2.04106 4.64319 0.012240 -0.015909 0.011107
6.59707 2.83665 3.21000 0.001838 -0.137572 -0.098696
7.09200 2.94294 5.60360 0.085952 -0.045762 0.109006
1.45328 5.45902 6.93971 -0.004582 0.065888 -0.285663
3.77302 5.81190 7.54976 0.057835 -0.143017 0.123233
3.91322 8.14551 5.24161 -0.405740 0.438814 -0.084108
4.69234 6.58392 3.05893 -0.255300 -0.061649 -0.054948
5.81367 7.05837 5.12576 -0.576308 0.096446 0.277701
3.24158 7.83411 5.05028 0.327785 0.610461 0.080525
-----------------------------------------------------------------------------------
total drift: 0.011709 -0.017119 0.005743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7436717106 eV
energy without entropy= -90.7571503831 energy(sigma->0) = -90.74816460
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.217
2 1.233 2.999 0.004 4.237
3 1.235 2.978 0.005 4.218
4 1.244 2.938 0.006 4.187
5 0.673 0.957 0.308 1.937
6 0.673 0.970 0.321 1.964
7 0.673 0.957 0.300 1.929
8 0.672 0.936 0.291 1.899
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.153 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 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.080
User time (sec): 158.200
System time (sec): 0.880
Elapsed time (sec): 159.190
Maximum memory used (kb): 889500.
Average memory used (kb): N/A
Minor page faults: 170600
Major page faults: 0
Voluntary context switches: 3319