./iterations/neb0_image05_iter96_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 00:57:21
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 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.420- 6 1.63 8 1.70
3 0.326 0.357 0.674- 7 1.62 5 1.66
4 0.340 0.595 0.543- 18 1.00 7 1.68 8 2.06
5 0.332 0.223 0.575- 10 1.48 9 1.49 1 1.63 3 1.66
6 0.591 0.333 0.447- 11 1.48 12 1.49 2 1.63 1 1.66
7 0.288 0.514 0.681- 14 1.48 13 1.48 3 1.62 4 1.68
8 0.501 0.649 0.428- 16 1.48 17 1.49 15 1.58 2 1.70 4 2.06
9 0.327 0.101 0.660- 5 1.49
10 0.215 0.231 0.484- 5 1.48
11 0.650 0.279 0.321- 6 1.48
12 0.690 0.330 0.558- 6 1.49
13 0.142 0.540 0.675- 7 1.48
14 0.358 0.575 0.797- 7 1.48
15 0.406 0.775 0.435- 8 1.58
16 0.530 0.675 0.285- 8 1.48
17 0.600 0.697 0.529- 8 1.49
18 0.313 0.690 0.529- 4 1.00
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)
0.471210880 0.226110260 0.490224400
0.531847460 0.482315980 0.419970180
0.326173150 0.356686940 0.673944200
0.339696760 0.595193820 0.543165700
0.331854150 0.223201640 0.575159090
0.590746840 0.332719390 0.446750420
0.287509470 0.514272170 0.681374050
0.501230590 0.649178700 0.427943720
0.326639390 0.101194250 0.659898220
0.214969050 0.230547960 0.483962260
0.649514590 0.279260050 0.321289350
0.689638890 0.330300160 0.558411190
0.141743510 0.539643050 0.674522180
0.358082530 0.574709470 0.796719130
0.405697220 0.775206910 0.434975090
0.529895270 0.674845680 0.284704440
0.600277480 0.696779890 0.528945580
0.313358860 0.690351610 0.529098810
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)
0.47121088 0.22611026 0.49022440
0.53184746 0.48231598 0.41997018
0.32617315 0.35668694 0.67394420
0.33969676 0.59519382 0.54316570
0.33185415 0.22320164 0.57515909
0.59074684 0.33271939 0.44675042
0.28750947 0.51427217 0.68137405
0.50123059 0.64917870 0.42794372
0.32663939 0.10119425 0.65989822
0.21496905 0.23054796 0.48396226
0.64951459 0.27926005 0.32128935
0.68963889 0.33030016 0.55841119
0.14174351 0.53964305 0.67452218
0.35808253 0.57470947 0.79671913
0.40569722 0.77520691 0.43497509
0.52989527 0.67484568 0.28470444
0.60027748 0.69677989 0.52894558
0.31335886 0.69035161 0.52909881
position of ions in cartesian coordinates (Angst):
4.71210880 2.26110260 4.90224400
5.31847460 4.82315980 4.19970180
3.26173150 3.56686940 6.73944200
3.39696760 5.95193820 5.43165700
3.31854150 2.23201640 5.75159090
5.90746840 3.32719390 4.46750420
2.87509470 5.14272170 6.81374050
5.01230590 6.49178700 4.27943720
3.26639390 1.01194250 6.59898220
2.14969050 2.30547960 4.83962260
6.49514590 2.79260050 3.21289350
6.89638890 3.30300160 5.58411190
1.41743510 5.39643050 6.74522180
3.58082530 5.74709470 7.96719130
4.05697220 7.75206910 4.34975090
5.29895270 6.74845680 2.84704440
6.00277480 6.96779890 5.28945580
3.13358860 6.90351610 5.29098810
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3735554E+03 (-0.1430852E+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 = 1134.65974582
-Hartree energ DENC = -2926.81073396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63059196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00233779
eigenvalues EBANDS = -267.64663457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.55544946 eV
energy without entropy = 373.55778725 energy(sigma->0) = 373.55622873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3704312E+03 (-0.3581264E+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 = 1134.65974582
-Hartree energ DENC = -2926.81073396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63059196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00569530
eigenvalues EBANDS = -638.08589195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.12422518 eV
energy without entropy = 3.11852987 energy(sigma->0) = 3.12232674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9737505E+02 (-0.9702864E+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 = 1134.65974582
-Hartree energ DENC = -2926.81073396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63059196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176704
eigenvalues EBANDS = -735.46701049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.25082162 eV
energy without entropy = -94.26258867 energy(sigma->0) = -94.25474397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4552035E+01 (-0.4540822E+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 = 1134.65974582
-Hartree energ DENC = -2926.81073396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63059196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159771
eigenvalues EBANDS = -740.01887568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80285615 eV
energy without entropy = -98.81445386 energy(sigma->0) = -98.80672205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9857357E-01 (-0.9852120E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6600710 magnetization
Broyden mixing:
rms(total) = 0.21898E+01 rms(broyden)= 0.21888E+01
rms(prec ) = 0.26928E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -2926.81073396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63059196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -740.11744893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90142972 eV
energy without entropy = -98.91302710 energy(sigma->0) = -98.90529552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8354535E+01 (-0.2860457E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1146343 magnetization
Broyden mixing:
rms(total) = 0.11215E+01 rms(broyden)= 0.11212E+01
rms(prec ) = 0.12633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
1.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3025.51691612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12945818
PAW double counting = 3067.20128745 -3005.53672939
entropy T*S EENTRO = 0.01647614
eigenvalues EBANDS = -638.13536830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54689504 eV
energy without entropy = -90.56337118 energy(sigma->0) = -90.55238709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8907927E+00 (-0.1809562E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0276560 magnetization
Broyden mixing:
rms(total) = 0.46918E+00 rms(broyden)= 0.46912E+00
rms(prec ) = 0.57873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.1341 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3051.77785943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23540519
PAW double counting = 4625.69113689 -4564.14037799
entropy T*S EENTRO = 0.01405956
eigenvalues EBANDS = -612.97336355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65610233 eV
energy without entropy = -89.67016188 energy(sigma->0) = -89.66078884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3947857E+00 (-0.6339143E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0481230 magnetization
Broyden mixing:
rms(total) = 0.15413E+00 rms(broyden)= 0.15412E+00
rms(prec ) = 0.21849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.1426 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3066.67753387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46746125
PAW double counting = 5323.67350712 -5262.11872421
entropy T*S EENTRO = 0.01208540
eigenvalues EBANDS = -598.91300932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26131661 eV
energy without entropy = -89.27340201 energy(sigma->0) = -89.26534508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8237408E-01 (-0.1230812E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0531640 magnetization
Broyden mixing:
rms(total) = 0.44883E-01 rms(broyden)= 0.44861E-01
rms(prec ) = 0.94053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
2.3687 1.1730 1.1730 1.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3081.51998665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38087678
PAW double counting = 5571.80108073 -5510.28932713
entropy T*S EENTRO = 0.01217369
eigenvalues EBANDS = -584.85865697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17894254 eV
energy without entropy = -89.19111623 energy(sigma->0) = -89.18300044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1227392E-01 (-0.5370777E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0405489 magnetization
Broyden mixing:
rms(total) = 0.35260E-01 rms(broyden)= 0.35245E-01
rms(prec ) = 0.62643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
2.3231 2.3231 0.9087 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3090.72013996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77205839
PAW double counting = 5629.49920746 -5568.00852475
entropy T*S EENTRO = 0.01259872
eigenvalues EBANDS = -576.01676551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16666862 eV
energy without entropy = -89.17926734 energy(sigma->0) = -89.17086820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1500375E-02 (-0.1280823E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0468287 magnetization
Broyden mixing:
rms(total) = 0.12288E-01 rms(broyden)= 0.12281E-01
rms(prec ) = 0.34121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.6997 2.2789 0.9767 1.0577 1.1406 1.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3092.25174354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70552683
PAW double counting = 5563.52298925 -5501.98993026
entropy T*S EENTRO = 0.01251393
eigenvalues EBANDS = -574.46242224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16816900 eV
energy without entropy = -89.18068293 energy(sigma->0) = -89.17234031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1657394E-02 (-0.3439213E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0473601 magnetization
Broyden mixing:
rms(total) = 0.12930E-01 rms(broyden)= 0.12928E-01
rms(prec ) = 0.25097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
2.7480 2.7480 0.9313 1.2835 1.2835 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3094.92347871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78646376
PAW double counting = 5567.90023933 -5506.36143226
entropy T*S EENTRO = 0.01256786
eigenvalues EBANDS = -571.87908340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.16982639 eV
energy without entropy = -89.18239426 energy(sigma->0) = -89.17401568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.6073446E-02 (-0.3565616E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0451728 magnetization
Broyden mixing:
rms(total) = 0.78517E-02 rms(broyden)= 0.78473E-02
rms(prec ) = 0.13659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
3.8448 2.3412 2.3412 0.9264 1.1196 1.1196 0.9836 0.9836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3096.84499357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80459797
PAW double counting = 5563.03392952 -5501.49055590
entropy T*S EENTRO = 0.01272523
eigenvalues EBANDS = -569.98650011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17589984 eV
energy without entropy = -89.18862507 energy(sigma->0) = -89.18014158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2444229E-02 (-0.8722210E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0446772 magnetization
Broyden mixing:
rms(total) = 0.59726E-02 rms(broyden)= 0.59718E-02
rms(prec ) = 0.94981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
4.7395 2.5008 2.4115 1.2050 1.2050 0.9051 1.0462 1.0565 1.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3097.83988084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83373089
PAW double counting = 5570.04209017 -5508.49870703
entropy T*S EENTRO = 0.01270009
eigenvalues EBANDS = -569.02317436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17834407 eV
energy without entropy = -89.19104416 energy(sigma->0) = -89.18257743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3053450E-02 (-0.1230342E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0450036 magnetization
Broyden mixing:
rms(total) = 0.39644E-02 rms(broyden)= 0.39606E-02
rms(prec ) = 0.59378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
5.5185 2.6464 2.1630 1.4689 1.0502 1.0502 1.1481 1.1481 0.8805 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3098.06472810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82628033
PAW double counting = 5564.84177396 -5503.29906749
entropy T*S EENTRO = 0.01265272
eigenvalues EBANDS = -568.79320596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18139752 eV
energy without entropy = -89.19405023 energy(sigma->0) = -89.18561509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9931764E-03 (-0.1486421E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0454019 magnetization
Broyden mixing:
rms(total) = 0.26490E-02 rms(broyden)= 0.26485E-02
rms(prec ) = 0.40352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9021
6.1408 2.8300 2.4342 1.9740 0.9247 1.0785 1.0785 1.1522 1.1522 1.0787
1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3097.97426357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81630949
PAW double counting = 5563.73024636 -5502.18637675
entropy T*S EENTRO = 0.01266711
eigenvalues EBANDS = -568.87587036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18239069 eV
energy without entropy = -89.19505780 energy(sigma->0) = -89.18661306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1237296E-02 (-0.2651597E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0456484 magnetization
Broyden mixing:
rms(total) = 0.12529E-02 rms(broyden)= 0.12506E-02
rms(prec ) = 0.19286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9153
6.5452 3.1595 2.2924 2.2924 1.4798 1.0445 1.0445 1.1168 1.1168 0.9939
0.9939 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3098.01745242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81371942
PAW double counting = 5566.02514596 -5504.48150643
entropy T*S EENTRO = 0.01268433
eigenvalues EBANDS = -568.83111587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18362799 eV
energy without entropy = -89.19631232 energy(sigma->0) = -89.18785610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3665643E-03 (-0.3360640E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0454875 magnetization
Broyden mixing:
rms(total) = 0.87220E-03 rms(broyden)= 0.87199E-03
rms(prec ) = 0.12540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
7.1420 3.5811 2.5861 2.1838 1.0669 1.0669 1.4328 1.1115 1.1115 1.1256
1.1256 0.9206 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3098.00426145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81312007
PAW double counting = 5566.71834126 -5505.17521546
entropy T*S EENTRO = 0.01268252
eigenvalues EBANDS = -568.84355852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18399455 eV
energy without entropy = -89.19667708 energy(sigma->0) = -89.18822206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1679081E-03 (-0.2261135E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0453885 magnetization
Broyden mixing:
rms(total) = 0.37522E-03 rms(broyden)= 0.37467E-03
rms(prec ) = 0.56902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9660
7.1913 3.8371 2.5482 2.0500 1.7606 1.7606 1.0621 1.0621 1.1375 1.1375
0.9339 0.9407 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3098.01543209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81366055
PAW double counting = 5567.11542202 -5505.57232467
entropy T*S EENTRO = 0.01267532
eigenvalues EBANDS = -568.83306061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18416246 eV
energy without entropy = -89.19683778 energy(sigma->0) = -89.18838757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.9940889E-04 (-0.1400950E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0454424 magnetization
Broyden mixing:
rms(total) = 0.51418E-03 rms(broyden)= 0.51398E-03
rms(prec ) = 0.66992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
7.6119 4.5622 2.7118 2.5054 2.0337 1.0615 1.0615 1.5054 1.0610 1.0610
0.9011 0.9705 0.9705 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3097.99788930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81301087
PAW double counting = 5566.54316197 -5504.99990152
entropy T*S EENTRO = 0.01266938
eigenvalues EBANDS = -568.85021028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18426187 eV
energy without entropy = -89.19693125 energy(sigma->0) = -89.18848500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2712228E-04 (-0.3826819E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0454103 magnetization
Broyden mixing:
rms(total) = 0.35383E-03 rms(broyden)= 0.35380E-03
rms(prec ) = 0.45448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.6999 4.7000 2.8214 2.5253 1.9359 1.4897 1.1322 1.1322 1.0704 1.0704
1.1290 1.1290 0.9134 0.9134 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3097.99908669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81318699
PAW double counting = 5566.67340385 -5505.13020694
entropy T*S EENTRO = 0.01267266
eigenvalues EBANDS = -568.84915588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18428899 eV
energy without entropy = -89.19696165 energy(sigma->0) = -89.18851321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6673256E-05 (-0.4233990E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0454103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.65974582
-Hartree energ DENC = -3098.00269304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81333253
PAW double counting = 5566.74278192 -5505.19966796
entropy T*S EENTRO = 0.01267689
eigenvalues EBANDS = -568.84562303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18429567 eV
energy without entropy = -89.19697255 energy(sigma->0) = -89.18852130
--------------------------------------------------------------------------------------------------------
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 -79.5188 2 -78.9836 3 -80.1056 4 -80.9877 5 -93.2464
6 -92.7910 7 -93.7094 8 -92.7304 9 -39.8530 10 -39.7540
11 -39.3319 12 -39.3397 13 -40.2278 14 -40.2122 15 -38.7578
16 -38.9031 17 -39.1685 18 -44.4682
E-fermi : -5.0781 XC(G=0): -2.5870 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4046 2.00000
2 -24.2666 2.00000
3 -23.5908 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.651 -16.725 -0.046 -0.022 0.015 0.058 0.028 -0.019
-16.725 20.519 0.059 0.028 -0.019 -0.074 -0.036 0.024
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-0.022 0.028 0.015 -10.217 0.060 -0.020 12.615 -0.080
0.015 -0.019 -0.043 0.060 -10.302 0.058 -0.080 12.729
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total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.162 0.078 -0.053 0.066 0.031 -0.021
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-0.021 -0.009 0.059 -0.081 0.399 0.017 -0.022 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 27.25527 1357.79855 -250.39623 -93.13575 -128.48364 -689.21953
Hartree 785.79786 1722.87543 589.32210 -53.26667 -79.99313 -477.36547
E(xc) -204.37045 -203.33283 -204.63956 -0.02048 -0.24502 -0.66204
Local -1399.43182 -3622.77811 -934.96950 140.84588 202.41821 1149.65344
n-local 13.39755 15.54425 15.35904 -2.75238 0.52077 2.46802
augment 8.08661 5.76585 8.24371 0.77849 0.23648 0.38732
Kinetic 760.14900 711.85537 768.15466 8.43028 5.57915 13.23620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.5829220 -4.7384299 -1.3927373 0.8793816 0.0328269 -1.5020547
in kB -2.5361218 -7.5918050 -2.2314122 1.4089253 0.0525945 -2.4065580
external PRESSURE = -4.1197797 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
-----------------------------------------------------------------------------------------------
-.547E+02 0.199E+03 0.687E+02 0.609E+02 -.218E+03 -.778E+02 -.630E+01 0.188E+02 0.904E+01 0.163E-03 -.136E-02 -.684E-03
-.987E+02 -.370E+02 0.131E+03 0.937E+02 0.396E+02 -.139E+03 0.486E+01 -.277E+01 0.840E+01 -.441E-03 0.729E-03 -.107E-02
0.626E+02 0.712E+02 -.190E+03 -.552E+02 -.793E+02 0.207E+03 -.744E+01 0.821E+01 -.171E+02 0.110E-04 -.341E-03 0.478E-03
0.977E+02 -.105E+03 0.180E+02 -.879E+02 0.863E+02 -.330E+02 -.983E+01 0.191E+02 0.148E+02 -.181E-03 -.366E-04 -.639E-03
0.117E+03 0.147E+03 -.139E+02 -.119E+03 -.150E+03 0.124E+02 0.207E+01 0.242E+01 0.146E+01 0.363E-03 -.182E-03 -.371E-03
-.173E+03 0.634E+02 0.463E+02 0.176E+03 -.636E+02 -.468E+02 -.373E+01 0.437E+00 0.371E+00 -.580E-03 0.373E-03 -.385E-03
0.102E+03 -.773E+02 -.145E+03 -.104E+03 0.786E+02 0.148E+03 0.210E+01 -.142E+01 -.274E+01 -.485E-04 0.108E-03 -.145E-04
-.505E+02 -.146E+03 0.645E+02 0.591E+02 0.154E+03 -.684E+02 -.807E+01 -.744E+01 0.384E+01 0.134E-03 -.663E-03 -.322E-03
0.110E+02 0.419E+02 -.274E+02 -.111E+02 -.445E+02 0.292E+02 0.107E+00 0.264E+01 -.181E+01 -.705E-05 -.140E-03 0.922E-05
0.460E+02 0.158E+02 0.274E+02 -.486E+02 -.156E+02 -.294E+02 0.250E+01 -.151E+00 0.197E+01 -.982E-04 -.324E-04 -.116E-03
-.314E+02 0.207E+02 0.416E+02 0.326E+02 -.218E+02 -.443E+02 -.125E+01 0.114E+01 0.270E+01 0.808E-04 -.110E-03 -.172E-03
-.466E+02 0.757E+01 -.277E+02 0.487E+02 -.751E+01 0.300E+02 -.206E+01 0.799E-01 -.234E+01 0.143E-03 -.293E-04 0.619E-04
0.522E+02 -.130E+02 -.131E+02 -.556E+02 0.134E+02 0.132E+02 0.319E+01 -.555E+00 0.204E+00 -.149E-03 0.194E-04 0.226E-04
-.101E+02 -.237E+02 -.488E+02 0.116E+02 0.250E+02 0.514E+02 -.159E+01 -.132E+01 -.253E+01 0.513E-04 0.941E-04 0.147E-03
0.987E+01 -.442E+02 0.157E+02 -.110E+02 0.461E+02 -.159E+02 0.109E+01 -.213E+01 0.168E+00 0.577E-06 0.122E-03 -.508E-04
-.124E+02 -.226E+02 0.463E+02 0.132E+02 0.232E+02 -.496E+02 -.563E+00 -.540E+00 0.298E+01 0.723E-04 0.197E-04 -.867E-04
-.386E+02 -.296E+02 -.215E+02 0.407E+02 0.306E+02 0.234E+02 -.203E+01 -.100E+01 -.206E+01 0.274E-04 0.666E-04 -.409E-04
0.425E+02 -.960E+02 0.940E+01 -.446E+02 0.103E+03 -.105E+02 0.187E+01 -.714E+01 0.125E+01 -.114E-04 0.588E-05 -.192E-04
-----------------------------------------------------------------------------------------------
0.250E+02 -.284E+02 -.187E+02 -.107E-12 0.142E-13 0.373E-13 -.251E+02 0.284E+02 0.187E+02 -.469E-03 -.136E-02 -.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71211 2.26110 4.90224 -0.095831 0.010310 -0.017325
5.31847 4.82316 4.19970 -0.105727 -0.172244 0.141473
3.26173 3.56687 6.73944 -0.051040 0.053590 0.004562
3.39697 5.95194 5.43166 0.016509 0.360798 -0.267120
3.31854 2.23202 5.75159 0.055037 0.088438 -0.075078
5.90747 3.32719 4.46750 -0.123353 0.185213 -0.081639
2.87509 5.14272 6.81374 -0.090527 -0.101975 0.223489
5.01231 6.49179 4.27944 0.517955 0.001151 -0.021368
3.26639 1.01194 6.59898 0.048977 0.066753 0.032850
2.14969 2.30548 4.83962 -0.064861 -0.038737 -0.085843
6.49515 2.79260 3.21289 0.026730 -0.004491 -0.026709
6.89639 3.30300 5.58411 0.047391 0.139841 -0.016594
1.41744 5.39643 6.74522 -0.158208 -0.101413 0.284192
3.58083 5.74709 7.96719 -0.085126 -0.031220 0.132684
4.05697 7.75207 4.34975 -0.056796 -0.269408 -0.028390
5.29895 6.74846 2.84704 0.239948 0.060164 -0.260110
6.00277 6.96780 5.28946 0.075761 0.007872 -0.075660
3.13359 6.90352 5.29099 -0.196841 -0.254643 0.136584
-----------------------------------------------------------------------------------
total drift: -0.022987 -0.008074 -0.006589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1842956673 eV
energy without entropy= -89.1969725533 energy(sigma->0) = -89.18852130
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.233 2.970 0.004 4.207
3 1.236 2.973 0.005 4.214
4 1.249 2.959 0.009 4.217
5 0.673 0.956 0.303 1.933
6 0.669 0.952 0.308 1.929
7 0.679 0.962 0.294 1.935
8 0.660 0.900 0.227 1.787
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.141 0.006 0.000 0.147
--------------------------------------------------
tot 9.15 15.65 1.16 25.96
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): 158.581
User time (sec): 157.837
System time (sec): 0.744
Elapsed time (sec): 158.708
Maximum memory used (kb): 891844.
Average memory used (kb): N/A
Minor page faults: 120258
Major page faults: 0
Voluntary context switches: 2322