iterations/neb0_image08_iter196_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 05:38:14
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 0.228 0.493- 5 1.64 6 1.64
2 0.590 0.457 0.414- 6 1.64 8 1.65
3 0.314 0.349 0.678- 7 1.64 5 1.65
4 0.377 0.569 0.537- 8 1.64 7 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.48
12 0.708 0.290 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 0.900 0.471- 18 0.75
16 0.471 0.660 0.321- 8 1.48
17 0.604 0.685 0.528- 8 1.49
18 0.272 0.840 0.454- 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)
0.471130760 0.227526980 0.493300720
0.590059860 0.457238930 0.413858230
0.313771840 0.348603130 0.678220720
0.377213800 0.568649720 0.537204740
0.330141700 0.219825730 0.576525290
0.612459840 0.298980680 0.449947570
0.300259640 0.512139300 0.671911690
0.512253420 0.597724270 0.449607390
0.331151740 0.096808800 0.659977880
0.218372280 0.220590060 0.477966360
0.663611010 0.231015720 0.328315760
0.708214170 0.290073290 0.563514750
0.156729570 0.550547710 0.661489750
0.364006350 0.568164570 0.794273080
0.313901880 0.899653140 0.471286970
0.471098140 0.660040100 0.321420410
0.603953100 0.685281920 0.528230090
0.271757160 0.839653820 0.454006370
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)
0.47113076 0.22752698 0.49330072
0.59005986 0.45723893 0.41385823
0.31377184 0.34860313 0.67822072
0.37721380 0.56864972 0.53720474
0.33014170 0.21982573 0.57652529
0.61245984 0.29898068 0.44994757
0.30025964 0.51213930 0.67191169
0.51225342 0.59772427 0.44960739
0.33115174 0.09680880 0.65997788
0.21837228 0.22059006 0.47796636
0.66361101 0.23101572 0.32831576
0.70821417 0.29007329 0.56351475
0.15672957 0.55054771 0.66148975
0.36400635 0.56816457 0.79427308
0.31390188 0.89965314 0.47128697
0.47109814 0.66004010 0.32142041
0.60395310 0.68528192 0.52823009
0.27175716 0.83965382 0.45400637
position of ions in cartesian coordinates (Angst):
4.71130760 2.27526980 4.93300720
5.90059860 4.57238930 4.13858230
3.13771840 3.48603130 6.78220720
3.77213800 5.68649720 5.37204740
3.30141700 2.19825730 5.76525290
6.12459840 2.98980680 4.49947570
3.00259640 5.12139300 6.71911690
5.12253420 5.97724270 4.49607390
3.31151740 0.96808800 6.59977880
2.18372280 2.20590060 4.77966360
6.63611010 2.31015720 3.28315760
7.08214170 2.90073290 5.63514750
1.56729570 5.50547710 6.61489750
3.64006350 5.68164570 7.94273080
3.13901880 8.99653140 4.71286970
4.71098140 6.60040100 3.21420410
6.03953100 6.85281920 5.28230090
2.71757160 8.39653820 4.54006370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4052 (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) : 0.3740341E+03 (-0.1428130E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2864.63307562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06677853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00874742
eigenvalues EBANDS = -267.60824899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.03409477 eV
energy without entropy = 374.02534735 energy(sigma->0) = 374.03117896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3705010E+03 (-0.3581628E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2864.63307562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06677853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172040
eigenvalues EBANDS = -638.10220868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53310805 eV
energy without entropy = 3.53138765 energy(sigma->0) = 3.53253458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1001545E+03 (-0.9985095E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2864.63307562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06677853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437521
eigenvalues EBANDS = -738.26934747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62137593 eV
energy without entropy = -96.63575114 energy(sigma->0) = -96.62616767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4640765E+01 (-0.4628579E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2864.63307562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06677853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01775043
eigenvalues EBANDS = -742.91348766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26214089 eV
energy without entropy = -101.27989133 energy(sigma->0) = -101.26805770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9098668E-01 (-0.9093072E-01)
number of electron 50.0000038 magnetization
augmentation part 2.7050181 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2864.63307562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06677853
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01741125
eigenvalues EBANDS = -743.00413516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35312757 eV
energy without entropy = -101.37053882 energy(sigma->0) = -101.35893132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8698477E+01 (-0.3101379E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1371806 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2966.86666688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91347380
PAW double counting = 3160.41539462 -3098.81452627
entropy T*S EENTRO = 0.01967841
eigenvalues EBANDS = -637.43223133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65465102 eV
energy without entropy = -92.67432943 energy(sigma->0) = -92.66121049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8654799E+00 (-0.1736887E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0503887 magnetization
Broyden mixing:
rms(total) = 0.47919E+00 rms(broyden)= 0.47912E+00
rms(prec ) = 0.58261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1171 1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -2993.47443406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10514773
PAW double counting = 4883.50722595 -4822.03709152
entropy T*S EENTRO = 0.01658521
eigenvalues EBANDS = -612.01683103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78917108 eV
energy without entropy = -91.80575629 energy(sigma->0) = -91.79469949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3743803E+00 (-0.5366677E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0688798 magnetization
Broyden mixing:
rms(total) = 0.16273E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1951 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3009.05590724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40523699
PAW double counting = 5652.64885344 -5591.19126511
entropy T*S EENTRO = 0.01445285
eigenvalues EBANDS = -597.34638835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41479077 eV
energy without entropy = -91.42924362 energy(sigma->0) = -91.41960839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8114216E-01 (-0.1329730E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0714947 magnetization
Broyden mixing:
rms(total) = 0.41955E-01 rms(broyden)= 0.41934E-01
rms(prec ) = 0.84384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
2.4342 1.0990 1.0990 1.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3024.76075003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40811720
PAW double counting = 5953.65379294 -5892.24897132
entropy T*S EENTRO = 0.01425035
eigenvalues EBANDS = -582.51031438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33364861 eV
energy without entropy = -91.34789896 energy(sigma->0) = -91.33839873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8027063E-02 (-0.4475892E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0607992 magnetization
Broyden mixing:
rms(total) = 0.30190E-01 rms(broyden)= 0.30178E-01
rms(prec ) = 0.52575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
2.5068 2.5068 0.9557 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3034.61539570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79711258
PAW double counting = 5966.11015083 -5904.72076574
entropy T*S EENTRO = 0.01460401
eigenvalues EBANDS = -573.02155417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32562155 eV
energy without entropy = -91.34022556 energy(sigma->0) = -91.33048955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4829115E-02 (-0.1379674E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0684042 magnetization
Broyden mixing:
rms(total) = 0.14953E-01 rms(broyden)= 0.14945E-01
rms(prec ) = 0.29590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
2.8224 1.9664 1.9664 0.9465 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3035.77458876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69870235
PAW double counting = 5882.92794882 -5821.48986214
entropy T*S EENTRO = 0.01456931
eigenvalues EBANDS = -571.81744688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33045067 eV
energy without entropy = -91.34501997 energy(sigma->0) = -91.33530710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2840673E-02 (-0.2745368E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0683371 magnetization
Broyden mixing:
rms(total) = 0.10567E-01 rms(broyden)= 0.10567E-01
rms(prec ) = 0.18727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
3.6340 2.4806 2.1444 1.1621 1.1621 0.9425 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3038.72767794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80389104
PAW double counting = 5905.20056285 -5843.76202774
entropy T*S EENTRO = 0.01454617
eigenvalues EBANDS = -568.97281236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33329134 eV
energy without entropy = -91.34783751 energy(sigma->0) = -91.33814006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3571511E-02 (-0.1998907E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0653311 magnetization
Broyden mixing:
rms(total) = 0.47514E-02 rms(broyden)= 0.47466E-02
rms(prec ) = 0.89782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
4.0355 2.3568 2.3568 1.3640 0.9534 1.1288 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.49336419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82819483
PAW double counting = 5907.27391912 -5845.83757407
entropy T*S EENTRO = 0.01460202
eigenvalues EBANDS = -567.23286719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33686285 eV
energy without entropy = -91.35146487 energy(sigma->0) = -91.34173019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3387065E-02 (-0.8555412E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0666812 magnetization
Broyden mixing:
rms(total) = 0.33337E-02 rms(broyden)= 0.33311E-02
rms(prec ) = 0.55412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9316
5.5588 2.6769 2.3444 1.6506 0.9207 1.0377 1.0377 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.77959877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81661116
PAW double counting = 5907.02129596 -5845.58280088
entropy T*S EENTRO = 0.01465133
eigenvalues EBANDS = -566.94063534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34024991 eV
energy without entropy = -91.35490124 energy(sigma->0) = -91.34513369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1127454E-02 (-0.2098582E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0658207 magnetization
Broyden mixing:
rms(total) = 0.27590E-02 rms(broyden)= 0.27583E-02
rms(prec ) = 0.41772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8770
5.8148 2.7170 2.1891 1.9121 1.1372 1.1372 0.9475 0.9475 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3041.04837768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82447558
PAW double counting = 5910.64490420 -5849.20946795
entropy T*S EENTRO = 0.01465013
eigenvalues EBANDS = -566.67778829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34137737 eV
energy without entropy = -91.35602750 energy(sigma->0) = -91.34626075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8990485E-03 (-0.1733810E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0661873 magnetization
Broyden mixing:
rms(total) = 0.10809E-02 rms(broyden)= 0.10787E-02
rms(prec ) = 0.21578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
6.7884 3.1929 2.5377 1.9803 1.2907 1.1654 1.1654 0.9458 0.9458 1.0029
1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.96458729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81586714
PAW double counting = 5906.65318346 -5845.21577829
entropy T*S EENTRO = 0.01462231
eigenvalues EBANDS = -566.75581038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34227642 eV
energy without entropy = -91.35689872 energy(sigma->0) = -91.34715052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.7462383E-03 (-0.7321275E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0661928 magnetization
Broyden mixing:
rms(total) = 0.13973E-02 rms(broyden)= 0.13972E-02
rms(prec ) = 0.18401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
7.0258 3.5260 2.5502 2.1707 1.7808 1.1440 1.1440 0.9517 0.9517 0.9128
0.9966 0.9966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.97235548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81534309
PAW double counting = 5907.04108759 -5845.60386701
entropy T*S EENTRO = 0.01462162
eigenvalues EBANDS = -566.74807910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34302265 eV
energy without entropy = -91.35764427 energy(sigma->0) = -91.34789653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2322053E-03 (-0.2708590E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0662412 magnetization
Broyden mixing:
rms(total) = 0.75358E-03 rms(broyden)= 0.75334E-03
rms(prec ) = 0.97445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0747
7.2903 4.1209 2.6043 2.6043 1.7824 1.0589 1.0589 1.1716 1.1716 1.2261
1.0170 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.92971119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81326752
PAW double counting = 5905.82905622 -5844.39138632
entropy T*S EENTRO = 0.01463278
eigenvalues EBANDS = -566.78934051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34325486 eV
energy without entropy = -91.35788764 energy(sigma->0) = -91.34813245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1069422E-03 (-0.2939248E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0660409 magnetization
Broyden mixing:
rms(total) = 0.66889E-03 rms(broyden)= 0.66823E-03
rms(prec ) = 0.84700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0698
7.6823 4.4587 2.5676 2.5676 1.7427 1.7427 1.0735 1.0735 1.1632 1.1632
0.9836 0.9836 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.93316527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81379894
PAW double counting = 5906.29340385 -5844.85614483
entropy T*S EENTRO = 0.01464142
eigenvalues EBANDS = -566.78612254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34336180 eV
energy without entropy = -91.35800322 energy(sigma->0) = -91.34824227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1584889E-04 (-0.2893988E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0660394 magnetization
Broyden mixing:
rms(total) = 0.38431E-03 rms(broyden)= 0.38428E-03
rms(prec ) = 0.48532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0350
7.7207 4.6289 2.6320 2.6320 1.9132 1.1557 1.1557 1.1557 1.1557 1.1787
1.1787 1.2324 0.9270 0.9270 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.93982037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81428833
PAW double counting = 5906.68850827 -5845.25124363
entropy T*S EENTRO = 0.01463514
eigenvalues EBANDS = -566.77997203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34337765 eV
energy without entropy = -91.35801279 energy(sigma->0) = -91.34825603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1222229E-04 (-0.5521876E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0660209 magnetization
Broyden mixing:
rms(total) = 0.17514E-03 rms(broyden)= 0.17461E-03
rms(prec ) = 0.22859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0367
7.8933 4.8339 2.8984 2.5050 1.8977 1.1430 1.1430 1.4416 1.4416 1.2056
1.2056 1.3222 0.9434 0.9434 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.94198436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81448183
PAW double counting = 5906.53981685 -5845.10258983
entropy T*S EENTRO = 0.01463159
eigenvalues EBANDS = -566.77797259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34338987 eV
energy without entropy = -91.35802147 energy(sigma->0) = -91.34826707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6181248E-05 (-0.1071759E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0660209 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.47507544
-Hartree energ DENC = -3040.94255955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81448778
PAW double counting = 5906.45974107 -5845.02254022
entropy T*S EENTRO = 0.01463239
eigenvalues EBANDS = -566.77738416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34339605 eV
energy without entropy = -91.35802844 energy(sigma->0) = -91.34827352
--------------------------------------------------------------------------------------------------------
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 -79.7135 2 -79.6746 3 -79.7179 4 -79.7461 5 -93.1597
6 -93.1255 7 -93.1972 8 -93.1337 9 -39.7101 10 -39.6581
11 -39.6804 12 -39.6209 13 -39.7185 14 -39.7266 15 -40.4414
16 -39.6637 17 -39.6469 18 -40.4421
E-fermi : -5.7005 XC(G=0): -2.6040 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3263 2.00000
2 -23.7975 2.00000
3 -23.7820 2.00000
4 -23.2383 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 240.26224 1168.22041 -335.00962 -21.10645 -42.69434 -729.09232
Hartree 911.88513 1631.07633 497.97332 -24.37640 -33.07901 -473.95627
E(xc) -204.48001 -204.01221 -204.86642 0.10647 0.00347 -0.60520
Local -1727.82284 -3357.94811 -754.26321 49.39477 75.88819 1179.83818
n-local 14.45665 14.18494 15.19779 -0.72768 0.12661 0.79430
augment 7.59458 7.04883 8.02572 -0.01609 -0.00306 0.77011
Kinetic 747.46653 731.40836 762.06996 -3.41983 -0.33706 22.20376
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1046699 -2.4883968 -3.3393878 -0.1452234 -0.0952017 -0.0474439
in kB -4.9742318 -3.9868529 -5.3502914 -0.2326736 -0.1525301 -0.0760136
external PRESSURE = -4.7704587 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.177E+03 0.632E+02 0.299E+02 -.189E+03 -.712E+02 -.546E-01 0.124E+02 0.803E+01 0.365E-05 -.537E-04 0.113E-03
-.159E+03 -.529E+02 0.138E+03 0.170E+03 0.567E+02 -.152E+03 -.105E+02 -.366E+01 0.143E+02 0.250E-03 0.165E-03 -.439E-03
0.950E+02 0.641E+02 -.194E+03 -.953E+02 -.714E+02 0.214E+03 0.258E+00 0.718E+01 -.207E+02 -.125E-03 -.952E-04 0.378E-03
0.911E+02 -.146E+03 0.248E+02 -.103E+03 0.152E+03 -.335E+02 0.120E+02 -.524E+01 0.895E+01 -.156E-03 0.206E-03 -.788E-05
0.113E+03 0.142E+03 -.846E+01 -.116E+03 -.145E+03 0.805E+01 0.248E+01 0.231E+01 0.431E+00 -.368E-03 0.116E-03 0.461E-03
-.163E+03 0.909E+02 0.374E+02 0.166E+03 -.921E+02 -.373E+02 -.329E+01 0.119E+01 -.820E-01 0.254E-03 0.764E-03 -.284E-03
0.101E+03 -.100E+03 -.132E+03 -.103E+03 0.102E+03 0.134E+03 0.159E+01 -.135E+01 -.251E+01 0.186E-03 -.750E-04 -.119E-03
-.659E+02 -.159E+03 0.668E+02 0.668E+02 0.162E+03 -.676E+02 -.736E+00 -.311E+01 0.744E+00 -.139E-04 -.491E-03 -.109E-04
0.926E+01 0.421E+02 -.284E+02 -.925E+01 -.447E+02 0.302E+02 -.257E-01 0.265E+01 -.180E+01 -.228E-04 -.403E-04 0.469E-04
0.442E+02 0.150E+02 0.291E+02 -.466E+02 -.150E+02 -.312E+02 0.237E+01 -.143E-01 0.210E+01 -.325E-04 0.846E-06 0.201E-04
-.282E+02 0.266E+02 0.398E+02 0.293E+02 -.281E+02 -.424E+02 -.111E+01 0.147E+01 0.264E+01 0.167E-04 0.110E-04 -.621E-04
-.437E+02 0.122E+02 -.296E+02 0.458E+02 -.124E+02 0.320E+02 -.204E+01 0.181E+00 -.241E+01 0.294E-04 0.439E-04 0.283E-04
0.494E+02 -.192E+02 -.977E+01 -.524E+02 0.200E+02 0.953E+01 0.307E+01 -.819E+00 0.220E+00 0.663E-05 -.300E-05 0.385E-04
-.825E+01 -.243E+02 -.482E+02 0.960E+01 0.255E+02 0.508E+02 -.136E+01 -.119E+01 -.262E+01 0.137E-04 0.200E-04 0.311E-04
-.187E+01 -.163E+02 0.170E+01 0.462E+01 0.203E+02 -.571E+00 -.280E+01 -.398E+01 -.115E+01 0.293E-04 -.212E-04 0.219E-04
0.531E+01 -.295E+02 0.454E+02 -.620E+01 0.309E+02 -.482E+02 0.896E+00 -.135E+01 0.279E+01 0.188E-04 0.398E-05 -.320E-04
-.348E+02 -.371E+02 -.169E+02 0.367E+02 0.389E+02 0.185E+02 -.193E+01 -.185E+01 -.166E+01 -.308E-04 -.214E-05 0.679E-06
0.242E+02 0.626E+01 0.122E+02 -.269E+02 -.102E+02 -.134E+02 0.281E+01 0.400E+01 0.115E+01 0.616E-04 0.139E-04 0.296E-04
-----------------------------------------------------------------------------------------------
-.155E+01 -.884E+01 -.841E+01 0.178E-13 -.137E-12 0.176E-12 0.157E+01 0.885E+01 0.842E+01 0.121E-03 0.562E-03 0.213E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71131 2.27527 4.93301 0.052074 -0.040369 -0.040945
5.90060 4.57239 4.13858 -0.055721 0.154934 -0.011461
3.13772 3.48603 6.78221 0.006271 -0.114582 0.008686
3.77214 5.68650 5.37205 -0.296928 -0.034329 0.276101
3.30142 2.19826 5.76525 -0.005587 0.020067 0.019351
6.12460 2.98981 4.49948 -0.026333 -0.050216 0.052510
3.00260 5.12139 6.71912 0.103171 0.183781 -0.179881
5.12253 5.97724 4.49607 0.191733 -0.044424 -0.071326
3.31152 0.96809 6.59978 -0.015675 0.030970 -0.008431
2.18372 2.20590 4.77966 0.008497 -0.033637 0.013677
6.63611 2.31016 3.28316 -0.012996 -0.017075 0.000873
7.08214 2.90073 5.63515 0.028589 -0.044984 0.023415
1.56730 5.50548 6.61490 0.052416 -0.008826 -0.014125
3.64006 5.68165 7.94273 -0.012240 -0.019568 -0.023187
3.13902 8.99653 4.71287 -0.047305 -0.050485 -0.019835
4.71098 6.60040 3.21420 0.000358 0.029435 -0.006055
6.03953 6.85282 5.28230 -0.007666 -0.024042 -0.031207
2.71757 8.39654 4.54006 0.037344 0.063350 0.011840
-----------------------------------------------------------------------------------
total drift: 0.018735 0.008642 0.006722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3433960548 eV
energy without entropy= -91.3580284424 energy(sigma->0) = -91.34827352
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.219
2 1.235 2.977 0.005 4.217
3 1.238 2.969 0.005 4.212
4 1.234 2.979 0.005 4.217
5 0.672 0.955 0.306 1.932
6 0.671 0.957 0.310 1.938
7 0.672 0.953 0.303 1.928
8 0.672 0.956 0.309 1.938
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 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.698
User time (sec): 157.758
System time (sec): 0.940
Elapsed time (sec): 159.059
Maximum memory used (kb): 891736.
Average memory used (kb): N/A
Minor page faults: 170312
Major page faults: 0
Voluntary context switches: 4763