iterations/neb0_image01_iter12_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:01:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.244 0.471- 5 1.64 6 1.65
2 0.561 0.476 0.366- 8 1.65 6 1.66
3 0.332 0.379 0.659- 7 1.63 5 1.64
4 0.273 0.646 0.630- 18 0.95 7 1.67
5 0.327 0.250 0.556- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.602 0.330 0.432- 11 1.49 12 1.50 1 1.65 2 1.66
7 0.267 0.512 0.729- 13 1.49 14 1.49 3 1.63 4 1.67
8 0.526 0.637 0.371- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.317 0.127 0.638- 5 1.49
10 0.214 0.264 0.461- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.555- 6 1.50
13 0.121 0.488 0.748- 7 1.49
14 0.342 0.531 0.856- 7 1.49
15 0.388 0.684 0.336- 8 1.50
16 0.613 0.704 0.272- 8 1.48
17 0.559 0.689 0.507- 8 1.50
18 0.341 0.711 0.616- 4 0.95
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467703320 0.243657290 0.471373750
0.560557040 0.475828760 0.365641580
0.331641850 0.379279940 0.658598170
0.272970430 0.646211140 0.629542400
0.327326850 0.250452630 0.556427030
0.602276830 0.329664080 0.431723150
0.266944870 0.511977570 0.728580020
0.526052560 0.636775530 0.370811130
0.316641450 0.126579620 0.638015640
0.213685860 0.264411380 0.461206860
0.675319380 0.248812090 0.329944900
0.684979990 0.350258640 0.554553540
0.121276840 0.488059810 0.748013520
0.341822340 0.531286200 0.856231820
0.387825820 0.684205520 0.335837260
0.613041340 0.704377090 0.271816370
0.559151200 0.689323440 0.507124330
0.340868170 0.711357220 0.615616520
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)
0.46770332 0.24365729 0.47137375
0.56055704 0.47582876 0.36564158
0.33164185 0.37927994 0.65859817
0.27297043 0.64621114 0.62954240
0.32732685 0.25045263 0.55642703
0.60227683 0.32966408 0.43172315
0.26694487 0.51197757 0.72858002
0.52605256 0.63677553 0.37081113
0.31664145 0.12657962 0.63801564
0.21368586 0.26441138 0.46120686
0.67531938 0.24881209 0.32994490
0.68497999 0.35025864 0.55455354
0.12127684 0.48805981 0.74801352
0.34182234 0.53128620 0.85623182
0.38782582 0.68420552 0.33583726
0.61304134 0.70437709 0.27181637
0.55915120 0.68932344 0.50712433
0.34086817 0.71135722 0.61561652
position of ions in cartesian coordinates (Angst):
4.67703320 2.43657290 4.71373750
5.60557040 4.75828760 3.65641580
3.31641850 3.79279940 6.58598170
2.72970430 6.46211140 6.29542400
3.27326850 2.50452630 5.56427030
6.02276830 3.29664080 4.31723150
2.66944870 5.11977570 7.28580020
5.26052560 6.36775530 3.70811130
3.16641450 1.26579620 6.38015640
2.13685860 2.64411380 4.61206860
6.75319380 2.48812090 3.29944900
6.84979990 3.50258640 5.54553540
1.21276840 4.88059810 7.48013520
3.41822340 5.31286200 8.56231820
3.87825820 6.84205520 3.35837260
6.13041340 7.04377090 2.71816370
5.59151200 6.89323440 5.07124330
3.40868170 7.11357220 6.15616520
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
Maximum index for augmentation-charges 4064 (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) : 0.3652323E+03 (-0.1429470E+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 = 852.70636357
-Hartree energ DENC = -2648.13929650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78128072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00377455
eigenvalues EBANDS = -271.84463619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.23230414 eV
energy without entropy = 365.22852959 energy(sigma->0) = 365.23104595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3627419E+03 (-0.3508497E+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 = 852.70636357
-Hartree energ DENC = -2648.13929650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78128072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00318850
eigenvalues EBANDS = -634.58590838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.49044590 eV
energy without entropy = 2.48725740 energy(sigma->0) = 2.48938307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9823753E+02 (-0.9791806E+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 = 852.70636357
-Hartree energ DENC = -2648.13929650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78128072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02207154
eigenvalues EBANDS = -732.84232122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74708391 eV
energy without entropy = -95.76915544 energy(sigma->0) = -95.75444108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4365263E+01 (-0.4354610E+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 = 852.70636357
-Hartree energ DENC = -2648.13929650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78128072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03509968
eigenvalues EBANDS = -737.22061211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11234666 eV
energy without entropy = -100.14744633 energy(sigma->0) = -100.12404655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8587963E-01 (-0.8583086E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6866567 magnetization
Broyden mixing:
rms(total) = 0.22151E+01 rms(broyden)= 0.22141E+01
rms(prec ) = 0.27284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2648.13929650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78128072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03460676
eigenvalues EBANDS = -737.30599882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19822628 eV
energy without entropy = -100.23283304 energy(sigma->0) = -100.20976187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8679107E+01 (-0.3128955E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1221577 magnetization
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2751.16253293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56195201
PAW double counting = 3087.63115573 -3026.05519026
entropy T*S EENTRO = 0.02218902
eigenvalues EBANDS = -630.85820758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51911923 eV
energy without entropy = -91.54130825 energy(sigma->0) = -91.52651557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8000512E+00 (-0.1819153E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0341668 magnetization
Broyden mixing:
rms(total) = 0.48229E+00 rms(broyden)= 0.48222E+00
rms(prec ) = 0.58865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2545
1.1444 1.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2776.77866271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62363999
PAW double counting = 4677.81551995 -4616.35746195
entropy T*S EENTRO = 0.02113332
eigenvalues EBANDS = -606.38475136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71906799 eV
energy without entropy = -90.74020131 energy(sigma->0) = -90.72611243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3774129E+00 (-0.5540064E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0564767 magnetization
Broyden mixing:
rms(total) = 0.16945E+00 rms(broyden)= 0.16943E+00
rms(prec ) = 0.22980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1958 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2791.48222852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85055758
PAW double counting = 5366.78163115 -5305.32766634
entropy T*S EENTRO = 0.02065721
eigenvalues EBANDS = -592.52612090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34165506 eV
energy without entropy = -90.36231226 energy(sigma->0) = -90.34854079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8554846E-01 (-0.1376822E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0597868 magnetization
Broyden mixing:
rms(total) = 0.42980E-01 rms(broyden)= 0.42957E-01
rms(prec ) = 0.84467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
2.3928 1.1046 1.1046 1.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2807.47580096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88761292
PAW double counting = 5663.66871036 -5602.27244521
entropy T*S EENTRO = 0.02064882
eigenvalues EBANDS = -577.42634730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25610659 eV
energy without entropy = -90.27675541 energy(sigma->0) = -90.26298953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5306975E-02 (-0.4608383E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0491813 magnetization
Broyden mixing:
rms(total) = 0.31833E-01 rms(broyden)= 0.31819E-01
rms(prec ) = 0.53386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.2637 2.2637 0.9160 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2816.32248360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26595434
PAW double counting = 5698.79152947 -5637.41108072
entropy T*S EENTRO = 0.02077142
eigenvalues EBANDS = -568.93700530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25079962 eV
energy without entropy = -90.27157104 energy(sigma->0) = -90.25772343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3929092E-02 (-0.6593140E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0515250 magnetization
Broyden mixing:
rms(total) = 0.13248E-01 rms(broyden)= 0.13247E-01
rms(prec ) = 0.31672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.6379 2.0034 1.0767 1.0767 1.2261 1.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2817.03993363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20535982
PAW double counting = 5645.85836171 -5584.44587072
entropy T*S EENTRO = 0.02060115
eigenvalues EBANDS = -568.19476181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25472871 eV
energy without entropy = -90.27532986 energy(sigma->0) = -90.26159576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3715891E-02 (-0.7471278E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0564542 magnetization
Broyden mixing:
rms(total) = 0.14029E-01 rms(broyden)= 0.14018E-01
rms(prec ) = 0.23931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.6278 2.6278 0.9670 1.1362 1.1362 1.0636 1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2819.34522975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26990964
PAW double counting = 5642.13446431 -5580.70775571
entropy T*S EENTRO = 0.02040861
eigenvalues EBANDS = -565.97175648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25844460 eV
energy without entropy = -90.27885321 energy(sigma->0) = -90.26524747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2414362E-02 (-0.2121808E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0539670 magnetization
Broyden mixing:
rms(total) = 0.72401E-02 rms(broyden)= 0.72377E-02
rms(prec ) = 0.14548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
3.3765 2.4859 2.1083 0.9414 1.0930 1.0930 1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2820.36908271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27071575
PAW double counting = 5628.39704755 -5566.97079201
entropy T*S EENTRO = 0.02059911
eigenvalues EBANDS = -564.95086143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26085896 eV
energy without entropy = -90.28145808 energy(sigma->0) = -90.26772534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2957540E-02 (-0.1270701E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0529846 magnetization
Broyden mixing:
rms(total) = 0.59914E-02 rms(broyden)= 0.59889E-02
rms(prec ) = 0.93977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6828
4.1965 2.4238 2.4238 1.1420 1.1420 1.0422 0.8792 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2821.80911129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30730059
PAW double counting = 5637.28021625 -5575.85345556
entropy T*S EENTRO = 0.02059707
eigenvalues EBANDS = -563.55087833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26381650 eV
energy without entropy = -90.28441357 energy(sigma->0) = -90.27068219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2013239E-02 (-0.3054488E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0521940 magnetization
Broyden mixing:
rms(total) = 0.47792E-02 rms(broyden)= 0.47784E-02
rms(prec ) = 0.69838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
5.0694 2.6423 2.3196 1.5054 1.0459 1.0459 1.0910 1.0910 0.9431 0.9431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.31025038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31934931
PAW double counting = 5641.07822359 -5579.65407126
entropy T*S EENTRO = 0.02052897
eigenvalues EBANDS = -563.06112474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26582974 eV
energy without entropy = -90.28635871 energy(sigma->0) = -90.27267273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1353244E-02 (-0.7286875E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0542074 magnetization
Broyden mixing:
rms(total) = 0.31064E-02 rms(broyden)= 0.31016E-02
rms(prec ) = 0.44493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8154
5.7400 2.8349 2.4620 1.8203 1.0049 1.0049 1.1461 1.1461 1.0586 0.9200
0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.20412793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30181015
PAW double counting = 5635.02149413 -5573.59270676
entropy T*S EENTRO = 0.02046011
eigenvalues EBANDS = -563.15562746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26718299 eV
energy without entropy = -90.28764310 energy(sigma->0) = -90.27400303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6826069E-03 (-0.9256133E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0542731 magnetization
Broyden mixing:
rms(total) = 0.28993E-02 rms(broyden)= 0.28991E-02
rms(prec ) = 0.37036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9093
6.5605 3.1664 2.5348 2.2391 1.0452 1.0452 1.1414 1.1414 1.1926 0.9592
0.9592 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.27079697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30151692
PAW double counting = 5636.62876020 -5575.20020183
entropy T*S EENTRO = 0.02048307
eigenvalues EBANDS = -563.08914175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26786559 eV
energy without entropy = -90.28834867 energy(sigma->0) = -90.27469329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3857528E-03 (-0.1220834E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0538823 magnetization
Broyden mixing:
rms(total) = 0.84225E-03 rms(broyden)= 0.83995E-03
rms(prec ) = 0.11554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9201
6.9230 3.5976 2.4871 2.3409 1.6164 1.0399 1.0399 1.0941 1.0941 0.9165
0.9165 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.27312507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30062844
PAW double counting = 5638.94512070 -5577.51669162
entropy T*S EENTRO = 0.02049936
eigenvalues EBANDS = -563.08619792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26825135 eV
energy without entropy = -90.28875071 energy(sigma->0) = -90.27508447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.9763819E-04 (-0.2447917E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0535855 magnetization
Broyden mixing:
rms(total) = 0.76904E-03 rms(broyden)= 0.76858E-03
rms(prec ) = 0.97299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.1588 3.7268 2.6042 2.2611 1.7794 1.0448 1.0448 1.1023 1.1023 1.0681
1.0681 0.9445 0.9084 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.30175700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30273088
PAW double counting = 5640.02670359 -5578.59897971
entropy T*S EENTRO = 0.02049780
eigenvalues EBANDS = -563.05905932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26834899 eV
energy without entropy = -90.28884679 energy(sigma->0) = -90.27518159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5804961E-04 (-0.1025108E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0534314 magnetization
Broyden mixing:
rms(total) = 0.80543E-03 rms(broyden)= 0.80528E-03
rms(prec ) = 0.10137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.4741 4.2607 2.5991 2.5991 2.0004 1.4795 1.0575 1.0575 1.0305 1.0305
1.1011 1.1011 0.9273 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.30874406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30348232
PAW double counting = 5639.80379977 -5578.37636964
entropy T*S EENTRO = 0.02049419
eigenvalues EBANDS = -563.05258439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26840704 eV
energy without entropy = -90.28890123 energy(sigma->0) = -90.27523843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3702288E-04 (-0.6646926E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0534845 magnetization
Broyden mixing:
rms(total) = 0.33170E-03 rms(broyden)= 0.33161E-03
rms(prec ) = 0.42323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9857
7.7192 4.5253 2.8309 2.8309 2.0150 1.7801 1.0548 1.0548 1.0996 1.0996
1.0979 1.0979 0.9041 0.9041 0.8784 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.27993532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30204682
PAW double counting = 5638.77936124 -5577.35159851
entropy T*S EENTRO = 0.02048430
eigenvalues EBANDS = -563.08031735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26844406 eV
energy without entropy = -90.28892836 energy(sigma->0) = -90.27527216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9950548E-05 (-0.9295060E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0534845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.70636357
-Hartree energ DENC = -2822.26579126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30118933
PAW double counting = 5638.30634080 -5576.87828725
entropy T*S EENTRO = 0.02048026
eigenvalues EBANDS = -563.09390065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26845401 eV
energy without entropy = -90.28893427 energy(sigma->0) = -90.27528076
--------------------------------------------------------------------------------------------------------
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 -79.6961 2 -79.7401 3 -79.7030 4 -79.5409 5 -93.1835
6 -93.2062 7 -93.0263 8 -92.8088 9 -39.7450 10 -39.7393
11 -39.6735 12 -39.6640 13 -39.5392 14 -39.5945 15 -39.7480
16 -39.5691 17 -39.7586 18 -44.1416
E-fermi : -5.8039 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1854 2.00000
2 -23.9405 2.00000
3 -23.6503 2.00000
4 -23.3577 2.00000
5 -14.1453 2.00000
6 -13.5415 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.056 0.028 -0.005 -0.070 -0.035 0.006
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-0.022 0.028 0.010 -10.251 0.059 -0.014 12.663 -0.078
0.004 -0.005 -0.036 0.059 -10.352 0.048 -0.078 12.798
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total augmentation occupancy for first ion, spin component: 1
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0.152 0.142 2.264 -0.017 0.070 0.278 -0.013 0.049
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-0.005 -0.002 0.049 -0.081 0.418 0.014 -0.023 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.98100 976.97171 -108.28637 -63.82522 -24.45112 -581.62480
Hartree 725.05937 1392.05125 705.17992 -57.60027 -8.71836 -421.21031
E(xc) -204.08805 -203.26356 -204.32416 0.08345 -0.06283 -0.32930
Local -1288.76582 -2917.62719 -1193.06579 130.00840 30.03156 989.56848
n-local 16.11588 15.27455 15.28784 -0.74133 -0.41418 0.21436
augment 7.38949 6.42988 8.39540 -0.51518 0.27538 0.49252
Kinetic 749.96071 717.63580 765.56771 -6.18505 4.57225 12.20102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7763616 -4.9945092 -3.7123935 1.2247879 1.2326890 -0.6880212
in kB -4.4482236 -8.0020894 -5.9479127 1.9623274 1.9749864 -1.1023319
external PRESSURE = -6.1327419 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
-----------------------------------------------------------------------------------------------
-.286E+02 0.179E+03 0.642E+02 0.301E+02 -.197E+03 -.732E+02 -.150E+01 0.179E+02 0.900E+01 -.124E-03 -.902E-03 0.272E-03
-.698E+02 -.425E+02 0.130E+03 0.697E+02 0.382E+02 -.144E+03 -.139E+00 0.391E+01 0.142E+02 0.220E-03 0.421E-03 0.499E-03
0.145E+02 0.483E+02 -.118E+03 -.891E+00 -.497E+02 0.125E+03 -.135E+02 0.111E+01 -.675E+01 -.850E-04 -.428E-03 0.378E-03
0.998E+02 -.148E+03 0.103E+02 -.131E+03 0.145E+03 -.234E+02 0.300E+02 0.227E+01 0.135E+02 -.759E-03 0.100E-02 0.121E-03
0.119E+03 0.130E+03 0.302E+01 -.121E+03 -.132E+03 -.330E+01 0.274E+01 0.217E+01 0.378E+00 -.308E-03 -.233E-03 0.418E-03
-.161E+03 0.617E+02 0.161E+02 0.164E+03 -.636E+02 -.150E+02 -.359E+01 0.217E+01 -.123E+01 0.684E-03 -.190E-02 0.935E-03
0.756E+02 -.285E+02 -.147E+03 -.773E+02 0.284E+02 0.150E+03 0.168E+01 0.973E+00 -.372E+01 -.113E-03 0.536E-03 -.177E-03
-.650E+01 -.137E+03 0.444E+02 0.769E+01 0.142E+03 -.446E+02 -.886E+00 -.487E+01 0.242E+00 -.424E-03 0.240E-02 0.512E-04
0.126E+02 0.428E+02 -.244E+02 -.128E+02 -.454E+02 0.261E+02 0.225E+00 0.264E+01 -.176E+01 -.495E-04 -.840E-04 0.510E-04
0.439E+02 0.112E+02 0.291E+02 -.463E+02 -.109E+02 -.311E+02 0.241E+01 -.299E+00 0.203E+01 -.505E-04 -.584E-04 0.639E-04
-.334E+02 0.280E+02 0.314E+02 0.348E+02 -.295E+02 -.335E+02 -.155E+01 0.175E+01 0.216E+01 0.826E-04 -.194E-03 -.232E-04
-.409E+02 0.223E+01 -.321E+02 0.426E+02 -.174E+01 0.346E+02 -.173E+01 -.406E+00 -.258E+01 0.103E-03 -.843E-04 0.141E-03
0.481E+02 0.326E+01 -.199E+02 -.512E+02 -.370E+01 0.204E+02 0.311E+01 0.500E+00 -.403E+00 -.258E-04 0.182E-04 0.246E-04
-.125E+02 -.927E+01 -.464E+02 0.140E+02 0.973E+01 0.490E+02 -.158E+01 -.381E+00 -.269E+01 -.705E-05 0.418E-04 0.448E-04
0.285E+02 -.239E+02 0.225E+02 -.313E+02 0.245E+02 -.231E+02 0.278E+01 -.106E+01 0.729E+00 0.173E-04 0.140E-03 -.466E-05
-.238E+02 -.274E+02 0.290E+02 0.258E+02 0.289E+02 -.313E+02 -.184E+01 -.146E+01 0.212E+01 -.231E-04 0.173E-03 -.283E-04
-.205E+02 -.292E+02 -.241E+02 0.212E+02 0.303E+02 0.268E+02 -.741E+00 -.106E+01 -.272E+01 -.319E-04 0.153E-03 0.338E-04
-.549E+02 -.803E+02 0.771E+01 0.619E+02 0.868E+02 -.907E+01 -.617E+01 -.624E+01 0.149E+01 -.431E-03 -.267E-03 0.127E-03
-----------------------------------------------------------------------------------------------
-.976E+01 -.196E+02 -.240E+02 0.924E-13 0.284E-13 0.178E-13 0.976E+01 0.196E+02 0.240E+02 -.132E-02 0.734E-03 0.293E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67703 2.43657 4.71374 -0.016708 0.013909 -0.004829
5.60557 4.75829 3.65642 -0.191015 -0.354905 0.104637
3.31642 3.79280 6.58598 0.145126 -0.303852 -0.230599
2.72970 6.46211 6.29542 -0.997572 -1.110304 0.378042
3.27327 2.50453 5.56427 0.099255 0.164506 0.097914
6.02277 3.29664 4.31723 -0.147523 0.239855 -0.135531
2.66945 5.11978 7.28580 -0.051021 0.820867 -0.254001
5.26053 6.36776 3.70811 0.304581 0.339033 -0.001409
3.16641 1.26580 6.38016 -0.003956 -0.025779 -0.031620
2.13686 2.64411 4.61207 -0.006277 -0.012501 -0.000630
6.75319 2.48812 3.29945 -0.062711 0.156659 0.026554
6.84980 3.50259 5.54554 -0.059794 0.083644 -0.087443
1.21277 4.88060 7.48014 0.062879 0.066784 0.038536
3.41822 5.31286 8.56232 -0.048990 0.079266 -0.069221
3.87826 6.84206 3.35837 -0.001901 -0.528476 0.104856
6.13041 7.04377 2.71816 0.207051 0.041687 -0.093442
5.59151 6.89323 5.07124 -0.058114 -0.008057 0.034361
3.40868 7.11357 6.15617 0.826691 0.337664 0.123825
-----------------------------------------------------------------------------------
total drift: -0.006912 0.000523 0.001515
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2684540090 eV
energy without entropy= -90.2889342693 energy(sigma->0) = -90.27528076
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.231 2.971 0.004 4.206
3 1.234 2.981 0.004 4.220
4 1.236 2.964 0.009 4.210
5 0.671 0.955 0.305 1.931
6 0.669 0.943 0.298 1.910
7 0.670 0.949 0.299 1.917
8 0.683 0.976 0.205 1.864
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.15 15.72 1.13 26.00
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.209
User time (sec): 158.305
System time (sec): 0.904
Elapsed time (sec): 159.496
Maximum memory used (kb): 886328.
Average memory used (kb): N/A
Minor page faults: 168148
Major page faults: 0
Voluntary context switches: 3366