iterations/neb0_image03_iter88_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 00:34:52
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 0.467 0.235 0.483- 5 1.64 6 1.65
2 0.526 0.479 0.387- 6 1.63 8 1.65
3 0.326 0.367 0.673- 7 1.64 5 1.64
4 0.318 0.614 0.586- 18 0.98 7 1.64
5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.335 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.271 0.517 0.710- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.533 0.644 0.385- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.329 0.115 0.658- 5 1.49
10 0.213 0.239 0.480- 5 1.49
11 0.656 0.271 0.318- 6 1.49
12 0.683 0.354 0.548- 6 1.50
13 0.123 0.514 0.722- 7 1.49
14 0.336 0.558 0.838- 7 1.49
15 0.397 0.700 0.363- 8 1.48
16 0.618 0.687 0.270- 8 1.49
17 0.594 0.695 0.512- 8 1.50
18 0.303 0.711 0.590- 4 0.98
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)
0.467380760 0.234522450 0.483350580
0.526334840 0.479016520 0.387054410
0.325791130 0.367280620 0.672894860
0.317677900 0.614295190 0.586361850
0.329756410 0.236810490 0.573244300
0.588032010 0.335187260 0.433849860
0.271084150 0.517120620 0.710459920
0.532858770 0.644249410 0.384688030
0.328596570 0.114651550 0.658325750
0.213399840 0.239013890 0.480107970
0.655740200 0.270509980 0.317884000
0.682615110 0.353996980 0.548149350
0.122803540 0.513960520 0.722347710
0.335664140 0.558404710 0.837677320
0.397227770 0.700392080 0.363223040
0.618418520 0.686899570 0.269974680
0.593787770 0.695081670 0.511681500
0.302916680 0.711124450 0.589782900
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)
0.46738076 0.23452245 0.48335058
0.52633484 0.47901652 0.38705441
0.32579113 0.36728062 0.67289486
0.31767790 0.61429519 0.58636185
0.32975641 0.23681049 0.57324430
0.58803201 0.33518726 0.43384986
0.27108415 0.51712062 0.71045992
0.53285877 0.64424941 0.38468803
0.32859657 0.11465155 0.65832575
0.21339984 0.23901389 0.48010797
0.65574020 0.27050998 0.31788400
0.68261511 0.35399698 0.54814935
0.12280354 0.51396052 0.72234771
0.33566414 0.55840471 0.83767732
0.39722777 0.70039208 0.36322304
0.61841852 0.68689957 0.26997468
0.59378777 0.69508167 0.51168150
0.30291668 0.71112445 0.58978290
position of ions in cartesian coordinates (Angst):
4.67380760 2.34522450 4.83350580
5.26334840 4.79016520 3.87054410
3.25791130 3.67280620 6.72894860
3.17677900 6.14295190 5.86361850
3.29756410 2.36810490 5.73244300
5.88032010 3.35187260 4.33849860
2.71084150 5.17120620 7.10459920
5.32858770 6.44249410 3.84688030
3.28596570 1.14651550 6.58325750
2.13399840 2.39013890 4.80107970
6.55740200 2.70509980 3.17884000
6.82615110 3.53996980 5.48149350
1.22803540 5.13960520 7.22347710
3.35664140 5.58404710 8.37677320
3.97227770 7.00392080 3.63223040
6.18418520 6.86899570 2.69974680
5.93787770 6.95081670 5.11681500
3.02916680 7.11124450 5.89782900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4066 (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) : 0.3670755E+03 (-0.1431863E+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 = 970.94084423
-Hartree energ DENC = -2765.11700021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97516555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00555540
eigenvalues EBANDS = -271.44274098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.07553118 eV
energy without entropy = 367.08108657 energy(sigma->0) = 367.07738298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3642748E+03 (-0.3517625E+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 = 970.94084423
-Hartree energ DENC = -2765.11700021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97516555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -635.72456877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.80070826 eV
energy without entropy = 2.79925878 energy(sigma->0) = 2.80022510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9839521E+02 (-0.9807615E+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 = 970.94084423
-Hartree energ DENC = -2765.11700021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97516555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02264105
eigenvalues EBANDS = -734.14097196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59450335 eV
energy without entropy = -95.61714440 energy(sigma->0) = -95.60205037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529742E+01 (-0.4520090E+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 = 970.94084423
-Hartree energ DENC = -2765.11700021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97516555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02835520
eigenvalues EBANDS = -738.67642777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12424502 eV
energy without entropy = -100.15260022 energy(sigma->0) = -100.13369675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8836245E-01 (-0.8832719E-01)
number of electron 49.9999865 magnetization
augmentation part 2.6701685 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27321E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2765.11700021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97516555
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02787644
eigenvalues EBANDS = -738.76431146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21260746 eV
energy without entropy = -100.24048391 energy(sigma->0) = -100.22189961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8570832E+01 (-0.3064003E+01)
number of electron 49.9999889 magnetization
augmentation part 2.1116332 magnetization
Broyden mixing:
rms(total) = 0.11620E+01 rms(broyden)= 0.11616E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2868.17352910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66236542
PAW double counting = 3105.95694695 -3044.36966150
entropy T*S EENTRO = 0.02630556
eigenvalues EBANDS = -632.32019823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64177548 eV
energy without entropy = -91.66808104 energy(sigma->0) = -91.65054400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8451459E+00 (-0.1825151E+00)
number of electron 49.9999891 magnetization
augmentation part 2.0243052 magnetization
Broyden mixing:
rms(total) = 0.48275E+00 rms(broyden)= 0.48268E+00
rms(prec ) = 0.59247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.1401 1.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2895.16435448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76929739
PAW double counting = 4731.19726053 -4669.72991935
entropy T*S EENTRO = 0.02593762
eigenvalues EBANDS = -606.47084671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79662959 eV
energy without entropy = -90.82256720 energy(sigma->0) = -90.80527546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4041481E+00 (-0.5716379E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0471396 magnetization
Broyden mixing:
rms(total) = 0.16451E+00 rms(broyden)= 0.16450E+00
rms(prec ) = 0.23040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1928 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2910.71040802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02092800
PAW double counting = 5454.53419232 -5393.07108218
entropy T*S EENTRO = 0.02535130
eigenvalues EBANDS = -591.76745829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39248145 eV
energy without entropy = -90.41783275 energy(sigma->0) = -90.40093188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9464622E-01 (-0.1362852E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0507724 magnetization
Broyden mixing:
rms(total) = 0.43790E-01 rms(broyden)= 0.43765E-01
rms(prec ) = 0.91352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
2.3480 1.1177 1.1177 1.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2926.93265016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03572113
PAW double counting = 5751.10491795 -5689.69463198
entropy T*S EENTRO = 0.02449907
eigenvalues EBANDS = -576.41168667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29783523 eV
energy without entropy = -90.32233430 energy(sigma->0) = -90.30600159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7907530E-02 (-0.4719787E-02)
number of electron 49.9999891 magnetization
augmentation part 2.0402234 magnetization
Broyden mixing:
rms(total) = 0.33579E-01 rms(broyden)= 0.33563E-01
rms(prec ) = 0.59882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
2.2355 2.2355 0.9061 1.1250 1.1250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2935.54836632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39133895
PAW double counting = 5784.05285080 -5722.65670307
entropy T*S EENTRO = 0.02431443
eigenvalues EBANDS = -568.12935791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28992770 eV
energy without entropy = -90.31424213 energy(sigma->0) = -90.29803251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3670958E-02 (-0.7623518E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0440052 magnetization
Broyden mixing:
rms(total) = 0.11282E-01 rms(broyden)= 0.11277E-01
rms(prec ) = 0.33214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.6886 2.2472 1.0299 1.0299 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2937.35347963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35913853
PAW double counting = 5730.92972830 -5669.49690992
entropy T*S EENTRO = 0.02504781
eigenvalues EBANDS = -566.33311917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29359866 eV
energy without entropy = -90.31864647 energy(sigma->0) = -90.30194793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2437043E-02 (-0.4355194E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0452007 magnetization
Broyden mixing:
rms(total) = 0.11658E-01 rms(broyden)= 0.11655E-01
rms(prec ) = 0.23569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
2.8481 2.6650 0.9554 1.2021 1.2021 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2940.22050128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44422613
PAW double counting = 5731.75496779 -5670.31350104
entropy T*S EENTRO = 0.02489016
eigenvalues EBANDS = -563.56211288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29603570 eV
energy without entropy = -90.32092586 energy(sigma->0) = -90.30433242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4583622E-02 (-0.2005963E-03)
number of electron 49.9999891 magnetization
augmentation part 2.0442410 magnetization
Broyden mixing:
rms(total) = 0.84449E-02 rms(broyden)= 0.84416E-02
rms(prec ) = 0.14717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
3.6359 2.5188 2.1318 0.9091 1.0776 1.0776 1.0273 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2941.66306666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44211842
PAW double counting = 5716.51100246 -5655.06254398
entropy T*S EENTRO = 0.02437019
eigenvalues EBANDS = -562.12849517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30061933 eV
energy without entropy = -90.32498951 energy(sigma->0) = -90.30874272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2751773E-02 (-0.7840682E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0435029 magnetization
Broyden mixing:
rms(total) = 0.59164E-02 rms(broyden)= 0.59154E-02
rms(prec ) = 0.94623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
4.6101 2.5684 2.3159 1.1795 1.1795 1.0592 0.9166 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2942.79994302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47474745
PAW double counting = 5727.44122750 -5665.99253880
entropy T*S EENTRO = 0.02442000
eigenvalues EBANDS = -561.02727964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30337110 eV
energy without entropy = -90.32779109 energy(sigma->0) = -90.31151110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2663282E-02 (-0.7370637E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0434135 magnetization
Broyden mixing:
rms(total) = 0.28670E-02 rms(broyden)= 0.28631E-02
rms(prec ) = 0.50469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
5.4738 2.6579 2.2884 1.6360 1.1619 1.1619 0.9393 1.0102 1.0294 1.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.19995219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47728630
PAW double counting = 5724.84507535 -5663.39762939
entropy T*S EENTRO = 0.02459027
eigenvalues EBANDS = -560.63140014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30603438 eV
energy without entropy = -90.33062465 energy(sigma->0) = -90.31423114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1633798E-02 (-0.2279825E-04)
number of electron 49.9999891 magnetization
augmentation part 2.0441932 magnetization
Broyden mixing:
rms(total) = 0.19106E-02 rms(broyden)= 0.19097E-02
rms(prec ) = 0.30385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
6.0331 3.1711 2.5985 1.8762 1.0308 1.0308 1.1671 1.1671 1.2120 0.9177
0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.11588517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46486913
PAW double counting = 5724.27650052 -5662.82720319
entropy T*S EENTRO = 0.02460159
eigenvalues EBANDS = -560.70654648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30766818 eV
energy without entropy = -90.33226977 energy(sigma->0) = -90.31586871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.7552561E-03 (-0.8490815E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0441687 magnetization
Broyden mixing:
rms(total) = 0.12053E-02 rms(broyden)= 0.12050E-02
rms(prec ) = 0.16831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
6.4434 3.1448 2.3962 2.2666 1.4934 1.0381 1.0381 1.1515 1.1515 0.9848
0.9848 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.20078681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46576531
PAW double counting = 5726.13673040 -5664.68846809
entropy T*S EENTRO = 0.02459900
eigenvalues EBANDS = -560.62225867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30842344 eV
energy without entropy = -90.33302243 energy(sigma->0) = -90.31662310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2860104E-03 (-0.4977898E-05)
number of electron 49.9999891 magnetization
augmentation part 2.0437929 magnetization
Broyden mixing:
rms(total) = 0.68041E-03 rms(broyden)= 0.67967E-03
rms(prec ) = 0.97093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.0733 3.7939 2.4331 2.4331 1.0427 1.0427 1.3497 1.3497 1.1389 1.1389
0.9332 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.18519671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46480777
PAW double counting = 5726.39457999 -5664.94689816
entropy T*S EENTRO = 0.02456445
eigenvalues EBANDS = -560.63656221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30870945 eV
energy without entropy = -90.33327390 energy(sigma->0) = -90.31689760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1028146E-03 (-0.7236865E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0438368 magnetization
Broyden mixing:
rms(total) = 0.41000E-03 rms(broyden)= 0.40994E-03
rms(prec ) = 0.57675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.3828 3.9071 2.5090 2.3035 1.4966 1.4966 1.0379 1.0379 1.1374 1.1374
1.3019 0.9341 0.9950 0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.15960661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46329989
PAW double counting = 5725.98584337 -5664.53792051
entropy T*S EENTRO = 0.02457031
eigenvalues EBANDS = -560.66099413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30881226 eV
energy without entropy = -90.33338257 energy(sigma->0) = -90.31700236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5639574E-04 (-0.7664599E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0439210 magnetization
Broyden mixing:
rms(total) = 0.12993E-03 rms(broyden)= 0.12962E-03
rms(prec ) = 0.22652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.7214 4.5187 2.6247 2.6247 2.0946 1.0452 1.0452 1.2583 1.2583 1.1844
1.1844 1.1690 0.9196 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.15991031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46366500
PAW double counting = 5725.72205173 -5664.27396187
entropy T*S EENTRO = 0.02458357
eigenvalues EBANDS = -560.66129221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30886866 eV
energy without entropy = -90.33345223 energy(sigma->0) = -90.31706318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3143048E-04 (-0.3967575E-06)
number of electron 49.9999891 magnetization
augmentation part 2.0439261 magnetization
Broyden mixing:
rms(total) = 0.14650E-03 rms(broyden)= 0.14643E-03
rms(prec ) = 0.19976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
7.7944 4.6207 2.7674 2.4588 2.0997 1.5395 1.2791 1.2791 1.0363 1.0363
1.1438 1.1438 0.9972 0.9972 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.15779450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46373513
PAW double counting = 5725.62861646 -5664.18056947
entropy T*S EENTRO = 0.02458489
eigenvalues EBANDS = -560.66346802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30890009 eV
energy without entropy = -90.33348497 energy(sigma->0) = -90.31709505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5031019E-05 (-0.6986759E-07)
number of electron 49.9999891 magnetization
augmentation part 2.0439261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 970.94084423
-Hartree energ DENC = -2943.15802885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46372738
PAW double counting = 5725.67259004 -5664.22456195
entropy T*S EENTRO = 0.02457842
eigenvalues EBANDS = -560.66320558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30890512 eV
energy without entropy = -90.33348354 energy(sigma->0) = -90.31709792
--------------------------------------------------------------------------------------------------------
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 -79.6307 2 -79.5427 3 -79.6763 4 -79.7289 5 -93.1320
6 -93.0346 7 -92.9817 8 -92.5799 9 -39.7060 10 -39.6579
11 -39.5800 12 -39.5510 13 -39.5014 14 -39.5297 15 -39.5539
16 -39.4012 17 -39.5356 18 -44.0091
E-fermi : -5.6897 XC(G=0): -2.6389 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2857 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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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
13.669 -16.748 -0.048 -0.019 0.009 0.060 0.024 -0.011
-16.748 20.550 0.061 0.025 -0.011 -0.077 -0.031 0.014
-0.048 0.061 -10.246 0.016 -0.039 12.655 -0.021 0.053
-0.019 0.025 0.016 -10.244 0.063 -0.021 12.654 -0.084
0.009 -0.011 -0.039 0.063 -10.324 0.053 -0.084 12.759
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0.024 -0.031 -0.021 12.654 -0.084 0.028 -15.549 0.113
-0.011 0.014 0.053 -0.084 12.759 -0.071 0.113 -15.691
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.167 0.067 -0.030 0.067 0.027 -0.012
0.569 0.139 0.156 0.063 -0.028 0.031 0.013 -0.006
0.167 0.156 2.280 -0.032 0.079 0.290 -0.022 0.054
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0.027 0.013 -0.022 0.289 -0.086 -0.006 0.043 -0.024
-0.012 -0.006 0.054 -0.086 0.396 0.015 -0.024 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 -91.17762 1159.41879 -97.30241 -56.55501 -83.50744 -658.57453
Hartree 700.30399 1525.54646 717.31564 -40.40529 -52.18122 -471.64096
E(xc) -204.46932 -203.26992 -204.47087 -0.04403 -0.05699 -0.41452
Local -1203.53084 -3220.11607 -1216.35793 92.91487 133.79484 1116.58384
n-local 16.54809 16.24826 16.37938 -0.30706 -0.44959 0.20239
augment 8.14606 5.52542 8.15884 0.26459 0.10182 0.52608
Kinetic 763.92809 705.57166 766.25020 4.37630 1.82254 12.68371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7184834 -3.5423470 -2.4941013 0.2443674 -0.4760482 -0.6339934
in kB -4.3554925 -5.6754681 -3.9959926 0.3915199 -0.7627137 -1.0157698
external PRESSURE = -4.6756511 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
-----------------------------------------------------------------------------------------------
-.452E+02 0.193E+03 0.607E+02 0.487E+02 -.213E+03 -.687E+02 -.356E+01 0.196E+02 0.796E+01 0.396E-03 -.423E-03 -.103E-03
-.388E+02 -.400E+02 0.135E+03 0.252E+02 0.367E+02 -.144E+03 0.137E+02 0.338E+01 0.892E+01 0.576E-03 0.490E-04 0.141E-03
0.377E+02 0.673E+02 -.159E+03 -.274E+02 -.716E+02 0.171E+03 -.102E+02 0.411E+01 -.124E+02 -.773E-04 -.239E-03 -.151E-03
0.505E+02 -.135E+03 0.301E+02 -.357E+02 0.115E+03 -.561E+02 -.148E+02 0.205E+02 0.259E+02 0.228E-03 0.306E-03 -.465E-04
0.112E+03 0.141E+03 -.927E+01 -.114E+03 -.143E+03 0.880E+01 0.260E+01 0.229E+01 0.489E+00 -.799E-04 -.361E-03 -.215E-04
-.168E+03 0.613E+02 0.365E+02 0.171E+03 -.617E+02 -.364E+02 -.358E+01 0.285E+00 -.107E+00 0.527E-03 -.413E-03 -.131E-04
0.100E+03 -.567E+02 -.150E+03 -.102E+03 0.586E+02 0.153E+03 0.175E+01 -.212E+01 -.218E+01 -.520E-04 0.212E-03 -.289E-04
-.468E+02 -.145E+03 0.547E+02 0.475E+02 0.149E+03 -.554E+02 -.587E+00 -.412E+01 0.721E+00 0.126E-03 0.541E-03 -.131E-04
0.950E+01 0.427E+02 -.269E+02 -.950E+01 -.453E+02 0.287E+02 0.191E-01 0.258E+01 -.182E+01 -.792E-05 -.742E-04 -.301E-04
0.451E+02 0.157E+02 0.272E+02 -.476E+02 -.156E+02 -.291E+02 0.244E+01 -.452E-01 0.198E+01 -.392E-04 -.504E-04 0.264E-05
-.326E+02 0.238E+02 0.371E+02 0.340E+02 -.251E+02 -.395E+02 -.144E+01 0.137E+01 0.247E+01 0.563E-04 -.890E-04 0.187E-04
-.451E+02 0.258E+01 -.287E+02 0.471E+02 -.216E+01 0.310E+02 -.196E+01 -.374E+00 -.238E+01 0.485E-04 -.549E-04 -.346E-04
0.498E+02 -.527E+01 -.170E+02 -.530E+02 0.521E+01 0.172E+02 0.315E+01 0.771E-01 -.244E+00 -.534E-04 -.150E-04 0.133E-04
-.870E+01 -.172E+02 -.477E+02 0.101E+02 0.181E+02 0.505E+02 -.140E+01 -.871E+00 -.273E+01 0.132E-04 0.381E-04 0.340E-04
0.258E+02 -.305E+02 0.250E+02 -.287E+02 0.317E+02 -.256E+02 0.291E+01 -.115E+01 0.450E+00 0.744E-04 0.899E-04 0.230E-04
-.256E+02 -.224E+02 0.333E+02 0.274E+02 0.233E+02 -.357E+02 -.175E+01 -.888E+00 0.237E+01 0.198E-04 0.939E-04 0.480E-05
-.291E+02 -.289E+02 -.235E+02 0.303E+02 0.299E+02 0.260E+02 -.124E+01 -.102E+01 -.260E+01 -.246E-04 0.702E-04 -.439E-04
0.223E+02 -.103E+03 -.468E+01 -.234E+02 0.110E+03 0.476E+01 0.109E+01 -.793E+01 -.417E-01 0.531E-04 0.535E-05 -.157E-05
-----------------------------------------------------------------------------------------------
0.129E+02 -.357E+02 -.266E+02 -.142E-12 -.426E-13 -.995E-13 -.129E+02 0.357E+02 0.267E+02 0.178E-02 -.314E-03 -.250E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67381 2.34522 4.83351 -0.011829 0.053252 0.012333
5.26335 4.79017 3.87054 0.027046 0.106566 -0.068190
3.25791 3.67281 6.72895 0.014554 -0.104445 -0.041582
3.17678 6.14295 5.86362 -0.016483 0.717548 -0.176450
3.29756 2.36810 5.73244 0.000652 0.047759 0.014428
5.88032 3.35187 4.33850 0.071886 -0.065198 0.034865
2.71084 5.17121 7.10460 -0.092451 -0.263941 0.250279
5.32859 6.44249 3.84688 0.102658 -0.093337 0.014725
3.28597 1.14652 6.58326 0.017855 0.005026 -0.021262
2.13400 2.39014 4.80108 -0.022208 0.016303 0.025911
6.55740 2.70510 3.17884 -0.063625 0.004687 0.049405
6.82615 3.53997 5.48149 -0.017862 0.047893 -0.058756
1.22804 5.13961 7.22348 -0.054145 0.014938 0.030170
3.35664 5.58405 8.37677 -0.007656 0.005295 0.072492
3.97228 7.00392 3.63223 0.001389 0.050862 -0.084608
6.18419 6.86900 2.69975 0.072610 -0.024422 -0.009978
5.93788 6.95082 5.11682 -0.050632 0.019560 -0.079333
3.02917 7.11124 5.89783 0.028241 -0.538344 0.035549
-----------------------------------------------------------------------------------
total drift: 0.019752 -0.029640 0.028155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3089051174 eV
energy without entropy= -90.3334835400 energy(sigma->0) = -90.31709792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.968 0.005 4.211
2 1.232 2.977 0.005 4.214
3 1.233 2.981 0.005 4.218
4 1.244 2.953 0.010 4.207
5 0.671 0.955 0.306 1.932
6 0.670 0.957 0.308 1.935
7 0.674 0.968 0.307 1.949
8 0.686 0.971 0.202 1.860
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.015
User time (sec): 158.183
System time (sec): 0.832
Elapsed time (sec): 159.187
Maximum memory used (kb): 891448.
Average memory used (kb): N/A
Minor page faults: 176463
Major page faults: 0
Voluntary context switches: 3206