./iterations/neb0_image01_iter297_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 10:21:45
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 0.461 0.259 0.481- 6 1.63 5 1.64
2 0.550 0.480 0.354- 6 1.64 8 1.64
3 0.323 0.365 0.688- 5 1.64 7 1.64
4 0.278 0.626 0.614- 18 0.97 7 1.66
5 0.327 0.246 0.575- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.592 0.340 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.335 0.116 0.646- 5 1.48
10 0.207 0.255 0.489- 5 1.48
11 0.659 0.253 0.328- 6 1.48
12 0.682 0.371 0.542- 6 1.49
13 0.109 0.492 0.740- 7 1.48
14 0.318 0.552 0.857- 7 1.48
15 0.411 0.689 0.302- 8 1.49
16 0.653 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.679 0.618- 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)
0.460634600 0.259349800 0.480820830
0.549860000 0.480040990 0.353625480
0.322605810 0.365244470 0.687958700
0.277860320 0.625810550 0.613671960
0.327392070 0.246242560 0.575389240
0.592405850 0.340046430 0.427540350
0.255179040 0.509370630 0.729216580
0.540846760 0.644128810 0.359141890
0.334785220 0.115979200 0.645700740
0.207367120 0.254811920 0.488517850
0.659467400 0.253429150 0.327986950
0.681575820 0.371045690 0.542441840
0.108537930 0.492162030 0.739589910
0.317739640 0.551914850 0.856883600
0.411131000 0.688660930 0.301727920
0.653497740 0.703871200 0.281990500
0.550047380 0.691379010 0.501151820
0.359152240 0.679029310 0.617701710
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)
0.46063460 0.25934980 0.48082083
0.54986000 0.48004099 0.35362548
0.32260581 0.36524447 0.68795870
0.27786032 0.62581055 0.61367196
0.32739207 0.24624256 0.57538924
0.59240585 0.34004643 0.42754035
0.25517904 0.50937063 0.72921658
0.54084676 0.64412881 0.35914189
0.33478522 0.11597920 0.64570074
0.20736712 0.25481192 0.48851785
0.65946740 0.25342915 0.32798695
0.68157582 0.37104569 0.54244184
0.10853793 0.49216203 0.73958991
0.31773964 0.55191485 0.85688360
0.41113100 0.68866093 0.30172792
0.65349774 0.70387120 0.28199050
0.55004738 0.69137901 0.50115182
0.35915224 0.67902931 0.61770171
position of ions in cartesian coordinates (Angst):
4.60634600 2.59349800 4.80820830
5.49860000 4.80040990 3.53625480
3.22605810 3.65244470 6.87958700
2.77860320 6.25810550 6.13671960
3.27392070 2.46242560 5.75389240
5.92405850 3.40046430 4.27540350
2.55179040 5.09370630 7.29216580
5.40846760 6.44128810 3.59141890
3.34785220 1.15979200 6.45700740
2.07367120 2.54811920 4.88517850
6.59467400 2.53429150 3.27986950
6.81575820 3.71045690 5.42441840
1.08537930 4.92162030 7.39589910
3.17739640 5.51914850 8.56883600
4.11131000 6.88660930 3.01727920
6.53497740 7.03871200 2.81990500
5.50047380 6.91379010 5.01151820
3.59152240 6.79029310 6.17701710
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1354
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636928E+03 (-0.1433494E+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 = 854.12252948
-Hartree energ DENC = -2647.68256618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90532876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01152831
eigenvalues EBANDS = -275.38886577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.69277261 eV
energy without entropy = 363.68124429 energy(sigma->0) = 363.68892983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3605265E+03 (-0.3482187E+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 = 854.12252948
-Hartree energ DENC = -2647.68256618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90532876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145943
eigenvalues EBANDS = -635.90527284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16629665 eV
energy without entropy = 3.16483722 energy(sigma->0) = 3.16581017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9885903E+02 (-0.9852173E+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 = 854.12252948
-Hartree energ DENC = -2647.68256618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90532876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02170687
eigenvalues EBANDS = -734.78455039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69273346 eV
energy without entropy = -95.71444033 energy(sigma->0) = -95.69996909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4571050E+01 (-0.4558149E+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 = 854.12252948
-Hartree energ DENC = -2647.68256618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90532876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03150722
eigenvalues EBANDS = -739.36540044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26378316 eV
energy without entropy = -100.29529038 energy(sigma->0) = -100.27428557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8788845E-01 (-0.8784204E-01)
number of electron 50.0000130 magnetization
augmentation part 2.6714198 magnetization
Broyden mixing:
rms(total) = 0.22296E+01 rms(broyden)= 0.22286E+01
rms(prec ) = 0.27392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2647.68256618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90532876
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03106387
eigenvalues EBANDS = -739.45284554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35167161 eV
energy without entropy = -100.38273548 energy(sigma->0) = -100.36202624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8637697E+01 (-0.3086405E+01)
number of electron 50.0000115 magnetization
augmentation part 2.1098016 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
1.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2750.78739975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67935435
PAW double counting = 3116.24068247 -3054.65954904
entropy T*S EENTRO = 0.01935744
eigenvalues EBANDS = -632.96410072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71397456 eV
energy without entropy = -91.73333200 energy(sigma->0) = -91.72042704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8221250E+00 (-0.1852069E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0222812 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.59019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1401 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2777.23937825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78772537
PAW double counting = 4762.03134428 -4700.56641364
entropy T*S EENTRO = 0.01862513
eigenvalues EBANDS = -607.68143316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89184961 eV
energy without entropy = -90.91047473 energy(sigma->0) = -90.89805798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3812774E+00 (-0.5601248E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0457125 magnetization
Broyden mixing:
rms(total) = 0.16809E+00 rms(broyden)= 0.16807E+00
rms(prec ) = 0.22834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2076 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2792.20666967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02756006
PAW double counting = 5482.38232963 -5420.92039216
entropy T*S EENTRO = 0.01858922
eigenvalues EBANDS = -593.56967000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51057224 eV
energy without entropy = -90.52916145 energy(sigma->0) = -90.51676864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8552845E-01 (-0.1360095E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0491121 magnetization
Broyden mixing:
rms(total) = 0.42759E-01 rms(broyden)= 0.42736E-01
rms(prec ) = 0.85077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.3710 1.1114 1.1114 1.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2808.23314014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06259232
PAW double counting = 5796.58051934 -5735.17502423
entropy T*S EENTRO = 0.01838499
eigenvalues EBANDS = -578.43605674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42504379 eV
energy without entropy = -90.44342878 energy(sigma->0) = -90.43117212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5427117E-02 (-0.4546554E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0380804 magnetization
Broyden mixing:
rms(total) = 0.31717E-01 rms(broyden)= 0.31704E-01
rms(prec ) = 0.54129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2798 2.2798 0.9045 1.1151 1.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2816.93418228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42930383
PAW double counting = 5834.66538972 -5773.27362442
entropy T*S EENTRO = 0.01818011
eigenvalues EBANDS = -570.08236432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41961667 eV
energy without entropy = -90.43779678 energy(sigma->0) = -90.42567671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3726965E-02 (-0.6473272E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0400043 magnetization
Broyden mixing:
rms(total) = 0.14552E-01 rms(broyden)= 0.14551E-01
rms(prec ) = 0.33036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
2.6731 1.9706 1.0838 1.0838 1.2256 1.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2818.02218795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38594712
PAW double counting = 5783.53955447 -5722.11552472
entropy T*S EENTRO = 0.01797499
eigenvalues EBANDS = -568.98678822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42334363 eV
energy without entropy = -90.44131863 energy(sigma->0) = -90.42933530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3491454E-02 (-0.7316469E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0448535 magnetization
Broyden mixing:
rms(total) = 0.13109E-01 rms(broyden)= 0.13097E-01
rms(prec ) = 0.23406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.6216 2.6216 0.9573 1.1305 1.1305 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2820.34308021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45043176
PAW double counting = 5779.51281347 -5718.07452451
entropy T*S EENTRO = 0.01774214
eigenvalues EBANDS = -566.74789842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42683509 eV
energy without entropy = -90.44457723 energy(sigma->0) = -90.43274914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2731675E-02 (-0.1609313E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0434501 magnetization
Broyden mixing:
rms(total) = 0.76285E-02 rms(broyden)= 0.76272E-02
rms(prec ) = 0.14691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
3.3834 2.5498 2.0571 0.9278 1.0874 1.0874 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2821.28732439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43951020
PAW double counting = 5760.47864331 -5699.03822303
entropy T*S EENTRO = 0.01778617
eigenvalues EBANDS = -565.79763969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42956676 eV
energy without entropy = -90.44735293 energy(sigma->0) = -90.43549549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3049858E-02 (-0.1266480E-03)
number of electron 50.0000112 magnetization
augmentation part 2.0422180 magnetization
Broyden mixing:
rms(total) = 0.55954E-02 rms(broyden)= 0.55927E-02
rms(prec ) = 0.90060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
4.4396 2.4946 2.3321 1.1362 1.1362 1.0536 0.9082 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2822.71111088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47417150
PAW double counting = 5770.43531409 -5708.99549979
entropy T*S EENTRO = 0.01772606
eigenvalues EBANDS = -564.41089827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43261662 eV
energy without entropy = -90.45034268 energy(sigma->0) = -90.43852531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2164088E-02 (-0.3740180E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0411498 magnetization
Broyden mixing:
rms(total) = 0.43281E-02 rms(broyden)= 0.43269E-02
rms(prec ) = 0.64721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8030
5.3222 2.6733 2.3564 1.5505 1.0665 1.0665 1.0780 1.0780 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.22661515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48787191
PAW double counting = 5775.60932756 -5714.17280331
entropy T*S EENTRO = 0.01765833
eigenvalues EBANDS = -563.90790072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43478071 eV
energy without entropy = -90.45243903 energy(sigma->0) = -90.44066682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1538001E-02 (-0.7098726E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0429690 magnetization
Broyden mixing:
rms(total) = 0.32947E-02 rms(broyden)= 0.32908E-02
rms(prec ) = 0.45866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8955
6.0656 3.0399 2.6024 1.8405 1.0283 1.0283 1.1484 1.1484 1.1340 0.9332
0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.16057511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47297349
PAW double counting = 5770.55397791 -5709.11310901
entropy T*S EENTRO = 0.01762023
eigenvalues EBANDS = -563.96488689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43631871 eV
energy without entropy = -90.45393894 energy(sigma->0) = -90.44219212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7338761E-03 (-0.1390044E-04)
number of electron 50.0000112 magnetization
augmentation part 2.0429997 magnetization
Broyden mixing:
rms(total) = 0.20822E-02 rms(broyden)= 0.20818E-02
rms(prec ) = 0.26599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
6.6620 3.1880 2.5235 2.1688 1.0424 1.0424 1.1381 1.1381 1.1549 0.8898
0.9636 0.9636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.20853199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47234404
PAW double counting = 5772.59137887 -5711.15054551
entropy T*S EENTRO = 0.01764632
eigenvalues EBANDS = -563.91702500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43705259 eV
energy without entropy = -90.45469891 energy(sigma->0) = -90.44293469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2368089E-03 (-0.8221173E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0427168 magnetization
Broyden mixing:
rms(total) = 0.84556E-03 rms(broyden)= 0.84411E-03
rms(prec ) = 0.11516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9306
6.9055 3.3821 2.4863 2.4863 1.5780 1.0472 1.0472 1.1614 1.1614 1.0375
1.0375 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.17075511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47009411
PAW double counting = 5772.78367174 -5711.34275238
entropy T*S EENTRO = 0.01764715
eigenvalues EBANDS = -563.95287558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43728939 eV
energy without entropy = -90.45493655 energy(sigma->0) = -90.44317178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1476522E-03 (-0.2461743E-05)
number of electron 50.0000112 magnetization
augmentation part 2.0424264 magnetization
Broyden mixing:
rms(total) = 0.46069E-03 rms(broyden)= 0.46012E-03
rms(prec ) = 0.62931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.3523 4.1531 2.6875 2.2764 1.8068 1.0397 1.0397 1.1311 1.1311 1.0800
1.0800 0.9557 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.18014903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47107697
PAW double counting = 5773.82869674 -5712.38822657
entropy T*S EENTRO = 0.01763858
eigenvalues EBANDS = -563.94415441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43743705 eV
energy without entropy = -90.45507563 energy(sigma->0) = -90.44331657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3084536E-04 (-0.3135086E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0423770 magnetization
Broyden mixing:
rms(total) = 0.52084E-03 rms(broyden)= 0.52080E-03
rms(prec ) = 0.65197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9690
7.5191 4.2120 2.5419 2.1940 2.1940 1.4604 1.0583 1.0583 1.2012 1.2012
1.1115 1.1115 0.8968 0.8878 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.18728769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47170582
PAW double counting = 5774.16584687 -5712.72548554
entropy T*S EENTRO = 0.01764111
eigenvalues EBANDS = -563.93756914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43746789 eV
energy without entropy = -90.45510900 energy(sigma->0) = -90.44334826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3897699E-04 (-0.5977816E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0424006 magnetization
Broyden mixing:
rms(total) = 0.30627E-03 rms(broyden)= 0.30617E-03
rms(prec ) = 0.39487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.7475 4.7239 2.8810 2.6713 2.1223 1.6611 1.0428 1.0428 1.1148 1.1148
1.0996 1.0996 0.9195 0.9195 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.17646174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47134959
PAW double counting = 5773.07910747 -5711.63883275
entropy T*S EENTRO = 0.01764231
eigenvalues EBANDS = -563.94799242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43750687 eV
energy without entropy = -90.45514918 energy(sigma->0) = -90.44338764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7283837E-05 (-0.3326248E-06)
number of electron 50.0000112 magnetization
augmentation part 2.0424006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.12252948
-Hartree energ DENC = -2823.16710041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47082698
PAW double counting = 5772.85952479 -5711.41907868
entropy T*S EENTRO = 0.01763849
eigenvalues EBANDS = -563.95700600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43751415 eV
energy without entropy = -90.45515265 energy(sigma->0) = -90.44339365
--------------------------------------------------------------------------------------------------------
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 -79.6945 2 -79.7045 3 -79.6783 4 -79.6275 5 -93.0934
6 -93.0832 7 -92.9683 8 -92.8375 9 -39.6727 10 -39.6456
11 -39.6361 12 -39.6308 13 -39.6290 14 -39.6629 15 -39.7508
16 -39.7592 17 -39.8888 18 -43.9052
E-fermi : -5.8237 XC(G=0): -2.6534 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2213 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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--------------------------------------------------------------------------------------------------------
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
13.682 -16.765 -0.033 -0.020 0.000 0.042 0.025 -0.000
-16.765 20.571 0.042 0.025 -0.000 -0.054 -0.032 0.000
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-0.000 0.000 0.057 -0.090 12.783 -0.077 0.121 -15.722
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.058 -0.092 0.408 0.017 -0.026 0.076
------------------------ 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 -38.80090 884.77313 8.14825 -11.75163 -101.87275 -595.43350
Hartree 704.59673 1328.79256 789.78754 -33.94981 -59.77259 -429.72424
E(xc) -204.28550 -203.68051 -204.47453 0.14634 -0.09580 -0.30915
Local -1243.17482 -2769.29424 -1390.92006 56.22084 157.70792 1013.68649
n-local 17.15352 17.10555 15.78093 0.32921 -0.30161 -0.14508
augment 7.04658 6.52386 8.13554 -0.70079 0.21820 0.37651
Kinetic 747.38438 725.70451 763.48677 -10.30345 4.22084 11.54068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5469744 -2.5420716 -2.5225027 -0.0092951 0.1042002 -0.0082890
in kB -4.0807046 -4.0728496 -4.0414966 -0.0148925 0.1669472 -0.0132804
external PRESSURE = -4.0650169 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
-----------------------------------------------------------------------------------------------
-.264E+02 0.161E+03 0.593E+02 0.265E+02 -.175E+03 -.675E+02 -.134E+00 0.136E+02 0.821E+01 -.202E-04 -.842E-03 0.130E-03
-.469E+02 -.348E+02 0.141E+03 0.403E+02 0.295E+02 -.157E+03 0.659E+01 0.531E+01 0.160E+02 0.633E-03 0.474E-03 -.279E-03
0.127E+02 0.664E+02 -.153E+03 -.728E+00 -.709E+02 0.167E+03 -.119E+02 0.454E+01 -.143E+02 -.372E-03 -.265E-03 0.229E-03
0.982E+02 -.152E+03 0.434E+02 -.128E+03 0.154E+03 -.672E+02 0.295E+02 -.118E+01 0.239E+02 -.104E-02 0.669E-03 -.655E-04
0.103E+03 0.139E+03 0.936E-01 -.106E+03 -.141E+03 -.385E+00 0.297E+01 0.229E+01 0.196E+00 -.505E-03 -.778E-03 0.337E-04
-.157E+03 0.653E+02 0.185E+02 0.161E+03 -.663E+02 -.179E+02 -.376E+01 0.111E+01 -.636E+00 0.617E-03 -.298E-03 0.945E-04
0.896E+02 -.408E+02 -.139E+03 -.914E+02 0.425E+02 0.141E+03 0.175E+01 -.155E+01 -.254E+01 -.388E-03 0.107E-02 -.218E-03
-.257E+02 -.144E+03 0.422E+02 0.255E+02 0.148E+03 -.424E+02 0.246E+00 -.324E+01 0.174E+00 -.112E-05 0.587E-03 -.550E-04
0.650E+01 0.452E+02 -.220E+02 -.633E+01 -.481E+02 0.236E+02 -.158E+00 0.282E+01 -.152E+01 -.697E-04 -.122E-03 0.210E-04
0.450E+02 0.141E+02 0.265E+02 -.476E+02 -.140E+02 -.284E+02 0.257E+01 -.180E+00 0.188E+01 -.748E-04 -.878E-04 0.591E-04
-.320E+02 0.304E+02 0.315E+02 0.335E+02 -.323E+02 -.337E+02 -.146E+01 0.189E+01 0.218E+01 0.714E-04 -.964E-04 -.252E-04
-.426E+02 -.465E+00 -.300E+02 0.445E+02 0.113E+01 0.325E+02 -.190E+01 -.643E+00 -.244E+01 0.125E-03 -.299E-04 0.702E-04
0.494E+02 -.804E-02 -.166E+02 -.527E+02 -.357E+00 0.168E+02 0.320E+01 0.360E+00 -.228E+00 -.380E-04 0.442E-04 0.816E-05
-.818E+01 -.163E+02 -.461E+02 0.955E+01 0.172E+02 0.489E+02 -.133E+01 -.912E+00 -.275E+01 -.201E-04 0.769E-04 0.463E-04
0.272E+02 -.247E+02 0.251E+02 -.300E+02 0.257E+02 -.263E+02 0.277E+01 -.940E+00 0.121E+01 0.313E-04 0.685E-04 -.931E-05
-.303E+02 -.255E+02 0.233E+02 0.326E+02 0.268E+02 -.249E+02 -.236E+01 -.126E+01 0.162E+01 -.259E-04 0.630E-04 -.616E-05
-.166E+02 -.293E+02 -.244E+02 0.169E+02 0.303E+02 0.272E+02 -.253E+00 -.956E+00 -.280E+01 0.379E-07 0.103E-03 0.123E-04
-.657E+02 -.688E+02 -.791E+01 0.725E+02 0.734E+02 0.801E+01 -.680E+01 -.465E+01 -.142E+00 -.572E-03 -.216E-03 0.121E-05
-----------------------------------------------------------------------------------------------
-.195E+02 -.164E+02 -.280E+02 0.114E-12 0.000E+00 -.195E-13 0.195E+02 0.164E+02 0.280E+02 -.165E-02 0.417E-03 0.467E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60635 2.59350 4.80821 -0.080625 -0.053098 0.038202
5.49860 4.80041 3.53625 -0.005831 -0.003037 -0.047756
3.22606 3.65244 6.87959 0.086313 0.019549 0.071762
2.77860 6.25811 6.13672 0.024712 0.015191 0.031728
3.27392 2.46243 5.75389 0.058914 -0.034053 -0.094016
5.92406 3.40046 4.27540 0.059867 0.018959 -0.017689
2.55179 5.09371 7.29217 -0.042133 0.147299 -0.054391
5.40847 6.44129 3.59142 -0.010954 0.042833 0.009323
3.34785 1.15979 6.45701 0.010288 -0.059136 0.054753
2.07367 2.54812 4.88518 -0.082460 -0.003627 -0.063508
6.59467 2.53429 3.27987 0.022093 -0.031712 -0.066548
6.81576 3.71046 5.42442 0.027654 0.023505 0.078229
1.08538 4.92162 7.39590 -0.099957 -0.005140 0.002621
3.17740 5.51915 8.56884 0.044638 -0.026572 0.093533
4.11131 6.88661 3.01728 -0.025567 -0.008533 -0.019652
6.53498 7.03871 2.81990 0.019517 -0.005848 0.002575
5.50047 6.91379 5.01152 0.012810 0.017577 0.016901
3.59152 6.79029 6.17702 -0.019277 -0.054156 -0.036068
-----------------------------------------------------------------------------------
total drift: 0.010716 0.010619 -0.023453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4375141526 eV
energy without entropy= -90.4551526457 energy(sigma->0) = -90.44339365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.233 2.977 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.245 2.943 0.010 4.199
5 0.672 0.962 0.311 1.945
6 0.671 0.963 0.313 1.946
7 0.676 0.966 0.301 1.942
8 0.687 0.978 0.206 1.871
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 156.695
User time (sec): 155.783
System time (sec): 0.912
Elapsed time (sec): 156.880
Maximum memory used (kb): 891708.
Average memory used (kb): N/A
Minor page faults: 158247
Major page faults: 0
Voluntary context switches: 3431