./iterations/neb0_image03_iter239_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 07:39:27
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 0.455 0.269 0.490- 5 1.64 6 1.64
2 0.535 0.495 0.367- 6 1.65 8 1.65
3 0.303 0.352 0.699- 7 1.64 5 1.64
4 0.309 0.620 0.634- 18 0.99 7 1.66
5 0.323 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.351 0.430- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.254 0.504 0.739- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.567 0.657 0.361- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.342 0.108 0.649- 5 1.48
10 0.206 0.239 0.490- 5 1.49
11 0.643 0.270 0.319- 6 1.49
12 0.683 0.376 0.539- 6 1.50
13 0.105 0.506 0.742- 7 1.49
14 0.316 0.537 0.870- 7 1.49
15 0.436 0.724 0.328- 8 1.50
16 0.667 0.686 0.254- 8 1.49
17 0.621 0.708 0.491- 8 1.50
18 0.261 0.629 0.548- 4 0.99
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)
0.455232210 0.268783920 0.489651230
0.534997920 0.495344450 0.367456440
0.302642900 0.352320750 0.698971070
0.309277000 0.619659030 0.633792960
0.323241630 0.239100840 0.581705320
0.583581060 0.350834030 0.429629330
0.254449840 0.504045600 0.739062940
0.566584720 0.657233910 0.360550740
0.341606670 0.108495660 0.648588730
0.206403590 0.239401840 0.489804580
0.643070520 0.269756430 0.319283210
0.682971320 0.376458770 0.538642940
0.105178710 0.506398260 0.742146440
0.316142520 0.537048650 0.870149580
0.436056130 0.724204540 0.328119610
0.666875330 0.685758610 0.254322050
0.621089630 0.708271470 0.490721940
0.260684480 0.629401310 0.548458530
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)
0.45523221 0.26878392 0.48965123
0.53499792 0.49534445 0.36745644
0.30264290 0.35232075 0.69897107
0.30927700 0.61965903 0.63379296
0.32324163 0.23910084 0.58170532
0.58358106 0.35083403 0.42962933
0.25444984 0.50404560 0.73906294
0.56658472 0.65723391 0.36055074
0.34160667 0.10849566 0.64858873
0.20640359 0.23940184 0.48980458
0.64307052 0.26975643 0.31928321
0.68297132 0.37645877 0.53864294
0.10517871 0.50639826 0.74214644
0.31614252 0.53704865 0.87014958
0.43605613 0.72420454 0.32811961
0.66687533 0.68575861 0.25432205
0.62108963 0.70827147 0.49072194
0.26068448 0.62940131 0.54845853
position of ions in cartesian coordinates (Angst):
4.55232210 2.68783920 4.89651230
5.34997920 4.95344450 3.67456440
3.02642900 3.52320750 6.98971070
3.09277000 6.19659030 6.33792960
3.23241630 2.39100840 5.81705320
5.83581060 3.50834030 4.29629330
2.54449840 5.04045600 7.39062940
5.66584720 6.57233910 3.60550740
3.41606670 1.08495660 6.48588730
2.06403590 2.39401840 4.89804580
6.43070520 2.69756430 3.19283210
6.82971320 3.76458770 5.38642940
1.05178710 5.06398260 7.42146440
3.16142520 5.37048650 8.70149580
4.36056130 7.24204540 3.28119610
6.66875330 6.85758610 2.54322050
6.21089630 7.08271470 4.90721940
2.60684480 6.29401310 5.48458530
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
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) : 0.3623572E+03 (-0.1431824E+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 = 836.58421663
-Hartree energ DENC = -2632.55569843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72096275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01173323
eigenvalues EBANDS = -274.12886273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.35716944 eV
energy without entropy = 362.34543621 energy(sigma->0) = 362.35325837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3628220E+03 (-0.3535492E+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 = 836.58421663
-Hartree energ DENC = -2632.55569843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72096275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323383
eigenvalues EBANDS = -636.94234064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.46480787 eV
energy without entropy = -0.46804170 energy(sigma->0) = -0.46588581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9551204E+02 (-0.9520475E+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 = 836.58421663
-Hartree energ DENC = -2632.55569843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72096275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02418514
eigenvalues EBANDS = -732.47532961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97684552 eV
energy without entropy = -96.00103066 energy(sigma->0) = -95.98490723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4251529E+01 (-0.4240672E+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 = 836.58421663
-Hartree energ DENC = -2632.55569843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72096275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02807460
eigenvalues EBANDS = -736.73074790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22837436 eV
energy without entropy = -100.25644896 energy(sigma->0) = -100.23773256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8353335E-01 (-0.8350525E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6681066 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2632.55569843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72096275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02785674
eigenvalues EBANDS = -736.81406339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31190771 eV
energy without entropy = -100.33976445 energy(sigma->0) = -100.32119329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8609928E+01 (-0.3112213E+01)
number of electron 50.0000055 magnetization
augmentation part 2.1039144 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2735.69394416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47449786
PAW double counting = 3098.75115564 -3037.15664632
entropy T*S EENTRO = 0.02707201
eigenvalues EBANDS = -630.32348278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70197993 eV
energy without entropy = -91.72905193 energy(sigma->0) = -91.71100393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8349633E+00 (-0.1774052E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0193452 magnetization
Broyden mixing:
rms(total) = 0.48373E+00 rms(broyden)= 0.48366E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1310 1.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2761.67642953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.54895575
PAW double counting = 4706.92414141 -4645.43103283
entropy T*S EENTRO = 0.02599572
eigenvalues EBANDS = -605.47801496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86701662 eV
energy without entropy = -90.89301234 energy(sigma->0) = -90.87568186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3906088E+00 (-0.5635225E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0413685 magnetization
Broyden mixing:
rms(total) = 0.16859E+00 rms(broyden)= 0.16857E+00
rms(prec ) = 0.23140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1916 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2776.99871157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80706486
PAW double counting = 5422.13284980 -5360.64252503
entropy T*S EENTRO = 0.02549860
eigenvalues EBANDS = -591.01995229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47640781 eV
energy without entropy = -90.50190641 energy(sigma->0) = -90.48490734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9077085E-01 (-0.1291889E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0447142 magnetization
Broyden mixing:
rms(total) = 0.43684E-01 rms(broyden)= 0.43662E-01
rms(prec ) = 0.88382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
2.3610 1.1081 1.1081 1.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2793.01498024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83307874
PAW double counting = 5721.11881226 -5659.68228328
entropy T*S EENTRO = 0.02525012
eigenvalues EBANDS = -575.88488239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38563696 eV
energy without entropy = -90.41088708 energy(sigma->0) = -90.39405367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.6664381E-02 (-0.3931866E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0354517 magnetization
Broyden mixing:
rms(total) = 0.31740E-01 rms(broyden)= 0.31728E-01
rms(prec ) = 0.58360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
2.1673 2.1673 0.9005 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2800.60745383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16105534
PAW double counting = 5755.53556150 -5694.11218972
entropy T*S EENTRO = 0.02524558
eigenvalues EBANDS = -568.60055928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37897258 eV
energy without entropy = -90.40421816 energy(sigma->0) = -90.38738778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4268161E-02 (-0.6438887E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0385415 magnetization
Broyden mixing:
rms(total) = 0.12250E-01 rms(broyden)= 0.12238E-01
rms(prec ) = 0.34003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.6172 2.2238 1.0164 1.0164 1.0855 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2802.61097988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15115282
PAW double counting = 5708.57090504 -5647.11584936
entropy T*S EENTRO = 0.02529443
eigenvalues EBANDS = -566.62313162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38324074 eV
energy without entropy = -90.40853517 energy(sigma->0) = -90.39167222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2783027E-02 (-0.2782862E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0383969 magnetization
Broyden mixing:
rms(total) = 0.98332E-02 rms(broyden)= 0.98315E-02
rms(prec ) = 0.22730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
2.9088 2.7011 1.2376 1.2376 1.0017 1.0420 1.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2805.32037776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23912120
PAW double counting = 5710.33741580 -5648.87629055
entropy T*S EENTRO = 0.02519428
eigenvalues EBANDS = -564.01045457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38602377 eV
energy without entropy = -90.41121805 energy(sigma->0) = -90.39442186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.5018900E-02 (-0.1994621E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0400048 magnetization
Broyden mixing:
rms(total) = 0.87890E-02 rms(broyden)= 0.87870E-02
rms(prec ) = 0.14527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
3.5667 2.4410 2.4410 0.9418 1.1308 1.1308 1.0154 1.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2806.71245451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22691528
PAW double counting = 5688.40429066 -5626.92828000
entropy T*S EENTRO = 0.02512645
eigenvalues EBANDS = -562.62600837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39104267 eV
energy without entropy = -90.41616912 energy(sigma->0) = -90.39941815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3518034E-02 (-0.1599843E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0371454 magnetization
Broyden mixing:
rms(total) = 0.43203E-02 rms(broyden)= 0.43155E-02
rms(prec ) = 0.74319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
4.8319 2.6168 2.2740 1.1736 1.1048 1.1048 0.9017 1.0051 1.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.21273669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28284589
PAW double counting = 5708.31843239 -5646.84886777
entropy T*S EENTRO = 0.02517281
eigenvalues EBANDS = -561.17877515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39456070 eV
energy without entropy = -90.41973351 energy(sigma->0) = -90.40295164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1453228E-02 (-0.2012065E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0375133 magnetization
Broyden mixing:
rms(total) = 0.27405E-02 rms(broyden)= 0.27403E-02
rms(prec ) = 0.47659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8057
5.2870 2.6613 2.4245 1.3986 0.9277 1.1310 1.0908 1.0908 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.19275901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26496671
PAW double counting = 5700.38199669 -5638.90982776
entropy T*S EENTRO = 0.02514702
eigenvalues EBANDS = -561.18490541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39601393 eV
energy without entropy = -90.42116096 energy(sigma->0) = -90.40439627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1644920E-02 (-0.3128265E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0385214 magnetization
Broyden mixing:
rms(total) = 0.16083E-02 rms(broyden)= 0.16063E-02
rms(prec ) = 0.26670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9014
6.3154 2.9707 2.5209 1.9447 0.9930 0.9930 0.9162 1.0582 1.0582 1.0727
1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.17269599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25581229
PAW double counting = 5698.51623665 -5637.04304018
entropy T*S EENTRO = 0.02512528
eigenvalues EBANDS = -561.19846474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39765885 eV
energy without entropy = -90.42278413 energy(sigma->0) = -90.40603395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4892859E-03 (-0.4948560E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0383586 magnetization
Broyden mixing:
rms(total) = 0.13013E-02 rms(broyden)= 0.13011E-02
rms(prec ) = 0.18474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
6.4212 3.0748 2.3504 2.3504 1.1664 1.1664 0.9143 1.0665 1.0112 1.0112
1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.19890457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25526296
PAW double counting = 5698.96783554 -5637.49549708
entropy T*S EENTRO = 0.02513629
eigenvalues EBANDS = -561.17134910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39814814 eV
energy without entropy = -90.42328443 energy(sigma->0) = -90.40652690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3445218E-03 (-0.6048152E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0382493 magnetization
Broyden mixing:
rms(total) = 0.66170E-03 rms(broyden)= 0.66095E-03
rms(prec ) = 0.96698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
7.0644 3.9882 2.5924 2.2723 1.7075 1.0867 1.0867 0.9312 0.9312 1.0434
1.0434 1.0340 1.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.16421994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25245448
PAW double counting = 5699.12430335 -5637.65153781
entropy T*S EENTRO = 0.02513935
eigenvalues EBANDS = -561.20399991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39849266 eV
energy without entropy = -90.42363201 energy(sigma->0) = -90.40687244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1039578E-03 (-0.9934751E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0381436 magnetization
Broyden mixing:
rms(total) = 0.48141E-03 rms(broyden)= 0.48129E-03
rms(prec ) = 0.65657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
7.2939 4.2185 2.5769 2.5769 1.8718 1.1295 1.1295 1.0113 1.0113 1.1159
1.1159 1.0361 1.0361 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.17539386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25369328
PAW double counting = 5700.13812135 -5638.66580892
entropy T*S EENTRO = 0.02513526
eigenvalues EBANDS = -561.19371155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39859662 eV
energy without entropy = -90.42373188 energy(sigma->0) = -90.40697504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.6020354E-04 (-0.1252541E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0380566 magnetization
Broyden mixing:
rms(total) = 0.26170E-03 rms(broyden)= 0.26125E-03
rms(prec ) = 0.35326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
7.5612 4.7333 2.7588 2.5918 1.9997 1.5746 1.1212 1.1212 1.0145 1.0145
1.0907 1.0907 0.9661 0.9661 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.17271020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25388510
PAW double counting = 5699.77543755 -5638.30310506
entropy T*S EENTRO = 0.02513119
eigenvalues EBANDS = -561.19666323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39865682 eV
energy without entropy = -90.42378801 energy(sigma->0) = -90.40703388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2093070E-04 (-0.3856243E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0381125 magnetization
Broyden mixing:
rms(total) = 0.23403E-03 rms(broyden)= 0.23396E-03
rms(prec ) = 0.29908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.6318 4.6990 2.6849 2.6849 2.1598 1.5808 1.0781 1.0781 1.0029 1.0029
0.9331 0.9331 1.0387 1.0387 1.0319 1.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.16238419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25340072
PAW double counting = 5699.48065211 -5638.00811677
entropy T*S EENTRO = 0.02513202
eigenvalues EBANDS = -561.20672946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867775 eV
energy without entropy = -90.42380977 energy(sigma->0) = -90.40705509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4097457E-05 (-0.8061206E-07)
number of electron 50.0000055 magnetization
augmentation part 2.0381125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58421663
-Hartree energ DENC = -2808.16648909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25361055
PAW double counting = 5699.46406341 -5637.99155654
entropy T*S EENTRO = 0.02513348
eigenvalues EBANDS = -561.20281148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39868185 eV
energy without entropy = -90.42381532 energy(sigma->0) = -90.40705967
--------------------------------------------------------------------------------------------------------
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 -79.7373 2 -79.6072 3 -79.6313 4 -79.6213 5 -93.1241
6 -93.1337 7 -92.9299 8 -92.7177 9 -39.7150 10 -39.6917
11 -39.6087 12 -39.6233 13 -39.4879 14 -39.5689 15 -39.6574
16 -39.6672 17 -39.5804 18 -43.7915
E-fermi : -5.7960 XC(G=0): -2.6766 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1715 2.00000
2 -23.9500 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
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-16.776 20.585 0.033 0.020 -0.002 -0.042 -0.026 0.002
-0.026 0.033 -10.255 0.027 -0.049 12.669 -0.035 0.066
-0.016 0.020 0.027 -10.269 0.068 -0.035 12.688 -0.091
0.001 -0.002 -0.049 0.068 -10.344 0.066 -0.091 12.788
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ 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 -89.94992 859.35359 67.17843 62.14117 -125.59425 -593.25169
Hartree 679.58840 1324.23203 804.35038 25.87010 -64.70538 -442.48300
E(xc) -204.16595 -203.48797 -204.01605 0.10491 -0.16280 -0.20119
Local -1177.54367 -2745.48929 -1447.72912 -84.07175 182.20937 1031.71983
n-local 16.11412 16.29575 17.14983 -0.00340 -0.37280 0.44141
augment 7.83412 6.99704 6.90215 -0.14231 0.40358 -0.17276
Kinetic 756.89057 731.56694 744.57609 -3.93474 8.09779 3.44766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6992755 -2.9988591 -4.0552279 -0.0360225 -0.1244896 -0.4997515
in kB -5.9268953 -4.8047040 -6.4971942 -0.0577144 -0.1994544 -0.8006906
external PRESSURE = -5.7429312 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.148E+03 0.558E+02 0.344E+02 -.159E+03 -.623E+02 -.453E+00 0.107E+02 0.647E+01 -.835E-04 -.804E-03 -.237E-03
-.150E+02 -.417E+02 0.126E+03 -.762E+00 0.381E+02 -.136E+03 0.158E+02 0.343E+01 0.110E+02 -.345E-04 0.929E-04 0.688E-05
0.458E+02 0.824E+02 -.151E+03 -.402E+02 -.899E+02 0.166E+03 -.553E+01 0.726E+01 -.155E+02 -.511E-03 -.196E-03 -.135E-03
-.327E+01 -.180E+03 -.190E+02 0.331E+02 0.199E+03 0.327E+02 -.301E+02 -.189E+02 -.144E+02 0.313E-03 0.844E-03 0.483E-03
0.931E+02 0.145E+03 0.425E+01 -.956E+02 -.148E+03 -.476E+01 0.246E+01 0.294E+01 0.565E+00 0.234E-04 -.742E-03 -.587E-03
-.154E+03 0.665E+02 0.296E+02 0.158E+03 -.671E+02 -.296E+02 -.403E+01 0.751E+00 -.248E-01 0.999E-04 -.627E-03 0.171E-03
0.938E+02 -.476E+02 -.135E+03 -.959E+02 0.493E+02 0.137E+03 0.200E+01 -.154E+01 -.179E+01 -.147E-03 0.101E-02 -.320E-04
-.494E+02 -.141E+03 0.433E+02 0.503E+02 0.144E+03 -.433E+02 -.114E+01 -.303E+01 0.170E+00 -.414E-04 0.604E-03 0.542E-04
0.261E+01 0.458E+02 -.206E+02 -.219E+01 -.488E+02 0.222E+02 -.409E+00 0.287E+01 -.147E+01 -.617E-04 -.118E-03 -.565E-04
0.436E+02 0.162E+02 0.277E+02 -.462E+02 -.162E+02 -.297E+02 0.247E+01 0.519E-02 0.197E+01 -.372E-04 -.885E-04 -.233E-04
-.293E+02 0.287E+02 0.346E+02 0.305E+02 -.304E+02 -.369E+02 -.126E+01 0.170E+01 0.234E+01 0.436E-04 -.107E-03 0.244E-04
-.437E+02 0.134E+01 -.273E+02 0.457E+02 -.863E+00 0.296E+02 -.206E+01 -.531E+00 -.226E+01 0.625E-04 -.599E-04 -.734E-05
0.491E+02 -.589E+01 -.140E+02 -.522E+02 0.592E+01 0.141E+02 0.311E+01 -.559E-01 -.787E-01 -.382E-04 0.493E-04 0.175E-04
-.785E+01 -.140E+02 -.468E+02 0.917E+01 0.147E+02 0.495E+02 -.134E+01 -.715E+00 -.283E+01 -.337E-04 0.977E-04 0.221E-04
0.243E+02 -.297E+02 0.190E+02 -.267E+02 0.311E+02 -.196E+02 0.263E+01 -.135E+01 0.667E+00 -.122E-04 0.104E-03 0.346E-04
-.288E+02 -.187E+02 0.297E+02 0.309E+02 0.193E+02 -.320E+02 -.211E+01 -.607E+00 0.222E+01 -.132E-04 0.846E-04 0.672E-05
-.238E+02 -.270E+02 -.240E+02 0.249E+02 0.280E+02 0.266E+02 -.110E+01 -.105E+01 -.266E+01 -.514E-04 0.838E-04 -.232E-04
0.536E+02 -.296E+02 0.771E+02 -.569E+02 0.305E+02 -.833E+02 0.369E+01 -.972E+00 0.682E+01 0.182E-03 0.643E-04 0.337E-03
-----------------------------------------------------------------------------------------------
0.173E+02 -.879E+00 0.884E+01 0.142E-13 -.355E-13 0.284E-13 -.173E+02 0.875E+00 -.883E+01 -.341E-03 0.292E-03 0.561E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55232 2.68784 4.89651 0.162475 0.040371 -0.051570
5.34998 4.95344 3.67456 0.103165 -0.190614 0.061495
3.02643 3.52321 6.98971 0.091515 -0.211970 -0.159792
3.09277 6.19659 6.33793 -0.308611 0.052979 -0.688775
3.23242 2.39101 5.81705 0.023089 0.177837 0.053032
5.83581 3.50834 4.29629 0.040166 0.143986 -0.058625
2.54450 5.04046 7.39063 -0.129247 0.161926 0.111118
5.66585 6.57234 3.60551 -0.207611 0.101980 0.170436
3.41607 1.08496 6.48589 0.006832 -0.097515 0.051127
2.06404 2.39402 4.89805 -0.105953 -0.010187 -0.011649
6.43071 2.69756 3.19283 -0.085531 0.028999 0.102562
6.82971 3.76459 5.38643 -0.077246 -0.049770 -0.037842
1.05179 5.06398 7.42146 0.025376 -0.026733 0.023625
3.16143 5.37049 8.70150 -0.025899 -0.001216 -0.063340
4.36056 7.24205 3.28120 0.196388 -0.006580 0.041672
6.66875 6.85759 2.54322 0.007100 -0.001877 -0.101933
6.21090 7.08271 4.90722 -0.085540 -0.067660 -0.099411
2.60684 6.29401 5.48459 0.369532 -0.043955 0.657868
-----------------------------------------------------------------------------------
total drift: -0.000378 -0.004549 0.008547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3986818485 eV
energy without entropy= -90.4238153242 energy(sigma->0) = -90.40705967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.970 0.005 4.209
3 1.236 2.975 0.005 4.216
4 1.246 2.933 0.010 4.189
5 0.671 0.959 0.311 1.940
6 0.668 0.952 0.306 1.926
7 0.675 0.962 0.300 1.937
8 0.687 0.973 0.201 1.860
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.150 0.005 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.441
User time (sec): 157.173
System time (sec): 1.268
Elapsed time (sec): 158.632
Maximum memory used (kb): 883188.
Average memory used (kb): N/A
Minor page faults: 169807
Major page faults: 0
Voluntary context switches: 3237