iterations/neb0_image04_iter98_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 01:02:58
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 0.233 0.489- 5 1.64 6 1.65
2 0.518 0.485 0.403- 6 1.63 8 1.66
3 0.323 0.357 0.681- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.97 7 1.65
5 0.329 0.229 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.340 0.440- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.279 0.514 0.701- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.526 0.650 0.401- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.329 0.104 0.659- 5 1.49
10 0.212 0.233 0.485- 5 1.49
11 0.646 0.283 0.318- 6 1.48
12 0.683 0.351 0.551- 6 1.49
13 0.131 0.532 0.694- 7 1.49
14 0.341 0.561 0.827- 7 1.49
15 0.403 0.733 0.393- 8 1.49
16 0.593 0.682 0.271- 8 1.50
17 0.605 0.700 0.519- 8 1.50
18 0.297 0.681 0.543- 4 0.97
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)
0.467461970 0.233304890 0.488705180
0.517539000 0.484730570 0.402919420
0.322835520 0.357406470 0.680770030
0.342780330 0.604003240 0.578307020
0.329225470 0.228915670 0.577469650
0.583506960 0.339995140 0.440240940
0.278973210 0.513873780 0.700893650
0.526494820 0.650312410 0.401321750
0.329409660 0.104110830 0.658671960
0.212472920 0.233468140 0.485123650
0.646394270 0.283217820 0.318410670
0.682859330 0.350623430 0.551218070
0.130736490 0.531768020 0.693914700
0.341236860 0.560580690 0.827429590
0.403155570 0.733151740 0.393329690
0.593261900 0.682068450 0.270905850
0.605125200 0.699749440 0.518904870
0.296616620 0.681237200 0.542521310
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)
0.46746197 0.23330489 0.48870518
0.51753900 0.48473057 0.40291942
0.32283552 0.35740647 0.68077003
0.34278033 0.60400324 0.57830702
0.32922547 0.22891567 0.57746965
0.58350696 0.33999514 0.44024094
0.27897321 0.51387378 0.70089365
0.52649482 0.65031241 0.40132175
0.32940966 0.10411083 0.65867196
0.21247292 0.23346814 0.48512365
0.64639427 0.28321782 0.31841067
0.68285933 0.35062343 0.55121807
0.13073649 0.53176802 0.69391470
0.34123686 0.56058069 0.82742959
0.40315557 0.73315174 0.39332969
0.59326190 0.68206845 0.27090585
0.60512520 0.69974944 0.51890487
0.29661662 0.68123720 0.54252131
position of ions in cartesian coordinates (Angst):
4.67461970 2.33304890 4.88705180
5.17539000 4.84730570 4.02919420
3.22835520 3.57406470 6.80770030
3.42780330 6.04003240 5.78307020
3.29225470 2.28915670 5.77469650
5.83506960 3.39995140 4.40240940
2.78973210 5.13873780 7.00893650
5.26494820 6.50312410 4.01321750
3.29409660 1.04110830 6.58671960
2.12472920 2.33468140 4.85123650
6.46394270 2.83217820 3.18410670
6.82859330 3.50623430 5.51218070
1.30736490 5.31768020 6.93914700
3.41236860 5.60580690 8.27429590
4.03155570 7.33151740 3.93329690
5.93261900 6.82068450 2.70905850
6.05125200 6.99749440 5.18904870
2.96616620 6.81237200 5.42521310
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4055 (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) : 0.3704024E+03 (-0.1431313E+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 = 1048.57622209
-Hartree energ DENC = -2841.66547227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21891811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00182066
eigenvalues EBANDS = -269.45023271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.40243255 eV
energy without entropy = 370.40425321 energy(sigma->0) = 370.40303943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3660898E+03 (-0.3531116E+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 = 1048.57622209
-Hartree energ DENC = -2841.66547227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21891811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334336
eigenvalues EBANDS = -635.54523915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31259013 eV
energy without entropy = 4.30924677 energy(sigma->0) = 4.31147567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9973218E+02 (-0.9941539E+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 = 1048.57622209
-Hartree energ DENC = -2841.66547227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21891811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02313590
eigenvalues EBANDS = -735.29721398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41959217 eV
energy without entropy = -95.44272807 energy(sigma->0) = -95.42730414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4390063E+01 (-0.4379432E+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 = 1048.57622209
-Hartree energ DENC = -2841.66547227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21891811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03497131
eigenvalues EBANDS = -739.69911266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80965543 eV
energy without entropy = -99.84462674 energy(sigma->0) = -99.82131254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8509728E-01 (-0.8505876E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6696217 magnetization
Broyden mixing:
rms(total) = 0.22153E+01 rms(broyden)= 0.22142E+01
rms(prec ) = 0.27227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -2841.66547227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21891811
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03418521
eigenvalues EBANDS = -739.78342384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89475272 eV
energy without entropy = -99.92893792 energy(sigma->0) = -99.90614779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8487011E+01 (-0.3001116E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1153500 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
1.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -2943.80819717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85265231
PAW double counting = 3097.76470372 -3036.16367696
entropy T*S EENTRO = 0.02141638
eigenvalues EBANDS = -634.28601290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40774134 eV
energy without entropy = -91.42915772 energy(sigma->0) = -91.41488013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8481763E+00 (-0.1734287E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0284439 magnetization
Broyden mixing:
rms(total) = 0.47872E+00 rms(broyden)= 0.47866E+00
rms(prec ) = 0.58772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1266 1.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -2970.62088733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95142411
PAW double counting = 4714.22565733 -4652.74626902
entropy T*S EENTRO = 0.01789568
eigenvalues EBANDS = -608.59875909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55956503 eV
energy without entropy = -90.57746071 energy(sigma->0) = -90.56553026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3965003E+00 (-0.5543076E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0497667 magnetization
Broyden mixing:
rms(total) = 0.16462E+00 rms(broyden)= 0.16461E+00
rms(prec ) = 0.22991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1901 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -2986.25532206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19963617
PAW double counting = 5426.27042632 -5364.79752548
entropy T*S EENTRO = 0.01522961
eigenvalues EBANDS = -593.80688256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16306471 eV
energy without entropy = -90.17829432 energy(sigma->0) = -90.16814125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9477004E-01 (-0.1340375E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0533168 magnetization
Broyden mixing:
rms(total) = 0.43616E-01 rms(broyden)= 0.43594E-01
rms(prec ) = 0.91415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.4069 1.1063 1.1063 1.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3002.52329606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20697056
PAW double counting = 5712.60408066 -5651.18311414
entropy T*S EENTRO = 0.01311754
eigenvalues EBANDS = -578.39742651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06829467 eV
energy without entropy = -90.08141221 energy(sigma->0) = -90.07266719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9318963E-02 (-0.5701847E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0416014 magnetization
Broyden mixing:
rms(total) = 0.34820E-01 rms(broyden)= 0.34805E-01
rms(prec ) = 0.59286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
2.3467 2.3467 0.9392 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3012.33958891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60457145
PAW double counting = 5745.35292462 -5683.94656317
entropy T*S EENTRO = 0.01220910
eigenvalues EBANDS = -568.95390209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05897571 eV
energy without entropy = -90.07118481 energy(sigma->0) = -90.06304541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4050018E-02 (-0.1370834E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0479090 magnetization
Broyden mixing:
rms(total) = 0.13833E-01 rms(broyden)= 0.13827E-01
rms(prec ) = 0.32884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
2.6449 2.1778 0.9683 1.2194 1.1766 1.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3013.08696705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50531351
PAW double counting = 5673.85219609 -5612.39908575
entropy T*S EENTRO = 0.01223958
eigenvalues EBANDS = -568.15809540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06302573 eV
energy without entropy = -90.07526531 energy(sigma->0) = -90.06710559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1988761E-02 (-0.4594026E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0490436 magnetization
Broyden mixing:
rms(total) = 0.13604E-01 rms(broyden)= 0.13601E-01
rms(prec ) = 0.24551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
2.7054 2.7054 0.9500 1.2031 1.2031 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3015.85280316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59864473
PAW double counting = 5684.48645929 -5623.02821692
entropy T*S EENTRO = 0.01215741
eigenvalues EBANDS = -565.49262913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06501449 eV
energy without entropy = -90.07717190 energy(sigma->0) = -90.06906696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3655159E-02 (-0.2314248E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0465868 magnetization
Broyden mixing:
rms(total) = 0.74771E-02 rms(broyden)= 0.74746E-02
rms(prec ) = 0.14660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
3.9515 2.4450 2.2909 0.9360 1.0912 1.0912 1.0438 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3017.15277995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60608423
PAW double counting = 5677.23766507 -5615.77731727
entropy T*S EENTRO = 0.01202193
eigenvalues EBANDS = -564.20571693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06866965 eV
energy without entropy = -90.08069157 energy(sigma->0) = -90.07267696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3534550E-02 (-0.1244762E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0457947 magnetization
Broyden mixing:
rms(total) = 0.63359E-02 rms(broyden)= 0.63342E-02
rms(prec ) = 0.95076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
4.4822 2.4213 2.4213 1.1728 1.1728 1.0539 0.8967 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.62196810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64467166
PAW double counting = 5689.28958152 -5627.82816396
entropy T*S EENTRO = 0.01199008
eigenvalues EBANDS = -562.77968868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07220420 eV
energy without entropy = -90.08419428 energy(sigma->0) = -90.07620089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2308058E-02 (-0.3322052E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0455619 magnetization
Broyden mixing:
rms(total) = 0.36740E-02 rms(broyden)= 0.36733E-02
rms(prec ) = 0.58998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
5.7138 2.7036 2.1654 1.6585 1.0799 1.0799 1.1352 1.1352 0.9343 0.8504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.88557636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64470937
PAW double counting = 5685.69645807 -5624.23685046
entropy T*S EENTRO = 0.01200670
eigenvalues EBANDS = -562.51663285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07451226 eV
energy without entropy = -90.08651896 energy(sigma->0) = -90.07851449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1698320E-02 (-0.5723559E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0469419 magnetization
Broyden mixing:
rms(total) = 0.32078E-02 rms(broyden)= 0.32049E-02
rms(prec ) = 0.44953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9317
6.2813 3.0975 2.5246 1.9114 1.0895 1.0895 1.1636 1.1636 1.0815 0.9228
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.77503860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62848473
PAW double counting = 5680.98136123 -5619.51938505
entropy T*S EENTRO = 0.01202737
eigenvalues EBANDS = -562.61503355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07621058 eV
energy without entropy = -90.08823795 energy(sigma->0) = -90.08021970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.9353135E-03 (-0.1749036E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0467064 magnetization
Broyden mixing:
rms(total) = 0.14955E-02 rms(broyden)= 0.14949E-02
rms(prec ) = 0.19103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
6.6468 3.3513 2.5044 2.1155 1.1025 1.1025 1.3342 1.1606 1.1606 0.9367
0.9367 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.84874480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62975815
PAW double counting = 5683.90698248 -5622.44626849
entropy T*S EENTRO = 0.01200904
eigenvalues EBANDS = -562.54225555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07714589 eV
energy without entropy = -90.08915493 energy(sigma->0) = -90.08114890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3093497E-03 (-0.4755928E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0466940 magnetization
Broyden mixing:
rms(total) = 0.71169E-03 rms(broyden)= 0.71119E-03
rms(prec ) = 0.95250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
7.2606 4.0462 2.5662 2.5662 1.7960 1.0825 1.0825 1.1380 1.1380 1.0305
1.0305 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.80606914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62699768
PAW double counting = 5683.98283843 -5622.52183532
entropy T*S EENTRO = 0.01201134
eigenvalues EBANDS = -562.58277151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07745524 eV
energy without entropy = -90.08946658 energy(sigma->0) = -90.08145902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1671939E-03 (-0.2069471E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0465541 magnetization
Broyden mixing:
rms(total) = 0.51917E-03 rms(broyden)= 0.51906E-03
rms(prec ) = 0.64504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
7.4219 4.1771 2.6135 2.3489 1.7241 1.0971 1.0971 1.1525 1.1525 1.0907
1.0907 0.9090 0.9090 0.8002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.79505415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62702475
PAW double counting = 5685.30337806 -5623.84248572
entropy T*S EENTRO = 0.01201084
eigenvalues EBANDS = -562.59386950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07762243 eV
energy without entropy = -90.08963328 energy(sigma->0) = -90.08162605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1613397E-04 (-0.1966850E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0465114 magnetization
Broyden mixing:
rms(total) = 0.40262E-03 rms(broyden)= 0.40259E-03
rms(prec ) = 0.51717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.6548 4.4577 2.6991 2.3764 1.9970 1.7138 1.0981 1.0981 1.1355 1.1355
1.1085 1.1085 0.9058 0.9058 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.80309572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62745834
PAW double counting = 5685.29349746 -5623.83266833
entropy T*S EENTRO = 0.01201093
eigenvalues EBANDS = -562.58621452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07763857 eV
energy without entropy = -90.08964950 energy(sigma->0) = -90.08164221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4534534E-04 (-0.6500841E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0465173 magnetization
Broyden mixing:
rms(total) = 0.18591E-03 rms(broyden)= 0.18581E-03
rms(prec ) = 0.24192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.8263 4.6777 2.9565 2.4849 2.0813 1.2293 1.2293 1.1051 1.1051 1.4111
1.1688 1.1688 0.9568 0.9568 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.80344366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62758925
PAW double counting = 5684.92992381 -5623.46902927
entropy T*S EENTRO = 0.01201337
eigenvalues EBANDS = -562.58611069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07768391 eV
energy without entropy = -90.08969728 energy(sigma->0) = -90.08168837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6299344E-05 (-0.2166970E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0465173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.57622209
-Hartree energ DENC = -3018.79903414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62741007
PAW double counting = 5684.95055126 -5623.48958142
entropy T*S EENTRO = 0.01201376
eigenvalues EBANDS = -562.59042303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07769021 eV
energy without entropy = -90.08970397 energy(sigma->0) = -90.08169480
--------------------------------------------------------------------------------------------------------
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 -79.5692 2 -79.4527 3 -79.7974 4 -79.9330 5 -93.1507
6 -92.9636 7 -93.1711 8 -92.5985 9 -39.7125 10 -39.6575
11 -39.4732 12 -39.4911 13 -39.8011 14 -39.6931 15 -39.6628
16 -39.1259 17 -39.4238 18 -44.2645
E-fermi : -5.5797 XC(G=0): -2.6180 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4989 2.00000
2 -23.9944 2.00000
3 -23.6557 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.735 20.533 0.060 0.025 -0.015 -0.076 -0.032 0.019
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total augmentation occupancy for first ion, spin component: 1
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-0.016 -0.008 0.060 -0.084 0.392 0.017 -0.023 0.071
------------------------ 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 -65.52255 1221.13809 -107.04148 -47.67604 -129.24251 -680.82836
Hartree 706.15584 1604.73328 707.90996 -23.93365 -67.15363 -491.75407
E(xc) -204.40489 -203.52926 -204.50473 -0.06107 -0.24708 -0.47325
Local -1227.00655 -3369.67103 -1195.92779 63.57531 185.71174 1162.36430
n-local 14.96278 16.78566 16.07008 -1.49465 -0.25698 1.30226
augment 7.83664 5.96403 8.09249 0.68941 0.62164 0.17907
Kinetic 758.57238 713.20813 766.01111 9.37785 10.31329 7.72811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8732918 -3.8380410 -1.8573032 0.4771523 -0.2535346 -1.4819356
in kB -3.0013457 -6.1492223 -2.9757291 0.7644827 -0.4062074 -2.3743236
external PRESSURE = -4.0420990 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
-----------------------------------------------------------------------------------------------
-.524E+02 0.196E+03 0.647E+02 0.573E+02 -.215E+03 -.728E+02 -.502E+01 0.194E+02 0.809E+01 0.207E-03 -.857E-03 -.371E-03
-.449E+02 -.357E+02 0.141E+03 0.307E+02 0.328E+02 -.148E+03 0.142E+02 0.305E+01 0.739E+01 0.214E-03 0.285E-03 -.403E-04
0.551E+02 0.748E+02 -.177E+03 -.472E+02 -.813E+02 0.194E+03 -.793E+01 0.654E+01 -.162E+02 0.133E-03 -.210E-03 0.185E-03
0.340E+02 -.137E+03 -.116E+02 -.399E+01 0.123E+03 0.310E+01 -.299E+02 0.140E+02 0.855E+01 0.626E-03 0.188E-03 -.879E-04
0.112E+03 0.145E+03 -.894E+01 -.115E+03 -.148E+03 0.807E+01 0.246E+01 0.231E+01 0.796E+00 -.193E-04 -.804E-04 0.401E-04
-.170E+03 0.589E+02 0.435E+02 0.174E+03 -.596E+02 -.439E+02 -.384E+01 0.621E+00 0.377E+00 0.327E-03 -.762E-03 0.360E-04
0.108E+03 -.655E+02 -.145E+03 -.110E+03 0.680E+02 0.147E+03 0.155E+01 -.246E+01 -.158E+01 0.268E-03 0.247E-03 -.435E-03
-.554E+02 -.146E+03 0.601E+02 0.584E+02 0.151E+03 -.619E+02 -.256E+01 -.511E+01 0.163E+01 -.280E-04 0.815E-03 0.393E-04
0.929E+01 0.430E+02 -.259E+02 -.926E+01 -.456E+02 0.276E+02 -.125E-01 0.266E+01 -.174E+01 -.198E-04 -.905E-04 -.127E-04
0.455E+02 0.157E+02 0.272E+02 -.480E+02 -.156E+02 -.292E+02 0.246E+01 -.906E-01 0.197E+01 -.535E-04 -.381E-04 -.339E-04
-.321E+02 0.218E+02 0.400E+02 0.335E+02 -.231E+02 -.427E+02 -.135E+01 0.122E+01 0.263E+01 0.787E-04 -.122E-03 -.545E-04
-.468E+02 0.443E+01 -.273E+02 0.489E+02 -.409E+01 0.296E+02 -.208E+01 -.180E+00 -.232E+01 0.115E-03 -.509E-04 0.330E-04
0.511E+02 -.108E+02 -.121E+02 -.541E+02 0.111E+02 0.121E+02 0.309E+01 -.379E+00 0.171E+00 -.699E-04 0.130E-04 0.626E-05
-.762E+01 -.196E+02 -.489E+02 0.887E+01 0.205E+02 0.517E+02 -.139E+01 -.103E+01 -.270E+01 0.210E-04 0.587E-04 0.402E-04
0.207E+02 -.377E+02 0.228E+02 -.233E+02 0.393E+02 -.232E+02 0.241E+01 -.179E+01 0.249E+00 0.132E-04 0.801E-04 0.310E-04
-.221E+02 -.212E+02 0.384E+02 0.236E+02 0.219E+02 -.409E+02 -.130E+01 -.637E+00 0.266E+01 0.352E-04 0.105E-03 -.354E-04
-.339E+02 -.287E+02 -.222E+02 0.355E+02 0.297E+02 0.245E+02 -.158E+01 -.102E+01 -.242E+01 -.276E-04 0.872E-04 -.105E-04
0.563E+02 -.880E+02 0.311E+02 -.602E+02 0.947E+02 -.343E+02 0.379E+01 -.673E+01 0.327E+01 0.296E-03 -.368E-03 0.201E-03
-----------------------------------------------------------------------------------------------
0.271E+02 -.304E+02 -.108E+02 0.568E-13 0.142E-13 0.149E-12 -.271E+02 0.304E+02 0.108E+02 0.212E-02 -.699E-03 -.469E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67462 2.33305 4.88705 -0.118611 0.060298 0.042033
5.17539 4.84731 4.02919 -0.058425 0.182623 -0.051519
3.22836 3.57406 6.80770 -0.072703 -0.014196 -0.013246
3.42780 6.04003 5.78307 0.036096 0.065894 0.075085
3.29225 2.28916 5.77470 0.085776 0.019165 -0.072392
5.83507 3.39995 4.40241 0.022156 -0.113797 -0.030300
2.78973 5.13874 7.00894 -0.106597 0.038839 0.190491
5.26495 6.50312 4.01322 0.517380 -0.034856 -0.155676
3.29410 1.04111 6.58672 0.020007 0.063898 -0.012089
2.12473 2.33468 4.85124 -0.030365 0.002676 0.005327
6.46394 2.83218 3.18411 0.010353 -0.044540 -0.040530
6.82859 3.50623 5.51218 -0.020638 0.152658 -0.029694
1.30736 5.31768 6.93915 0.013025 -0.106951 0.173921
3.41237 5.60581 8.27430 -0.142310 -0.106458 0.116581
4.03156 7.33152 3.93330 -0.187807 -0.123734 -0.202951
5.93262 6.82068 2.70906 0.181496 0.022619 0.119694
6.05125 6.99749 5.18905 0.013543 -0.043604 -0.174956
2.96617 6.81237 5.42521 -0.162377 -0.020536 0.060223
-----------------------------------------------------------------------------------
total drift: -0.006185 0.002432 -0.003501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0776902123 eV
energy without entropy= -90.0897039741 energy(sigma->0) = -90.08169480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.969 0.005 4.211
2 1.232 2.976 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.244 2.965 0.010 4.219
5 0.672 0.954 0.303 1.928
6 0.670 0.957 0.309 1.936
7 0.675 0.965 0.304 1.943
8 0.680 0.958 0.206 1.844
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.187
User time (sec): 158.427
System time (sec): 0.760
Elapsed time (sec): 159.328
Maximum memory used (kb): 887928.
Average memory used (kb): N/A
Minor page faults: 178366
Major page faults: 0
Voluntary context switches: 2513