./iterations/neb0_image07_iter115_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:50:38
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 0.470 0.225 0.491- 6 1.64 5 1.65
2 0.566 0.465 0.407- 6 1.63 8 1.64
3 0.323 0.353 0.678- 7 1.64 5 1.65
4 0.369 0.579 0.540- 7 1.64 8 1.65
5 0.331 0.222 0.579- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.603 0.311 0.447- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.298 0.515 0.673- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.504 0.610 0.451- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.328 0.099 0.662- 5 1.49
10 0.215 0.227 0.485- 5 1.49
11 0.657 0.248 0.325- 6 1.48
12 0.699 0.317 0.560- 6 1.48
13 0.152 0.542 0.665- 7 1.48
14 0.357 0.573 0.797- 7 1.49
15 0.349 0.831 0.435- 18 0.75
16 0.479 0.679 0.322- 8 1.49
17 0.599 0.689 0.533- 8 1.49
18 0.311 0.787 0.482- 15 0.75
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)
0.470296690 0.225082340 0.491227300
0.566128460 0.464846260 0.406662620
0.323150140 0.352771670 0.678410460
0.368649630 0.579235880 0.540015580
0.330733400 0.222210690 0.578508090
0.602569060 0.311233420 0.446970130
0.297958540 0.515104340 0.673201710
0.503764820 0.609749140 0.450666780
0.328115580 0.099293880 0.662377210
0.214838590 0.226905040 0.484918440
0.657197160 0.248179010 0.325262010
0.698955570 0.316560740 0.559688300
0.152302240 0.541911870 0.664725690
0.356936940 0.572777830 0.796718260
0.349031050 0.831113720 0.434562600
0.479304290 0.679498950 0.321681170
0.599139320 0.689345500 0.533307010
0.311014640 0.786697650 0.482154570
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)
0.47029669 0.22508234 0.49122730
0.56612846 0.46484626 0.40666262
0.32315014 0.35277167 0.67841046
0.36864963 0.57923588 0.54001558
0.33073340 0.22221069 0.57850809
0.60256906 0.31123342 0.44697013
0.29795854 0.51510434 0.67320171
0.50376482 0.60974914 0.45066678
0.32811558 0.09929388 0.66237721
0.21483859 0.22690504 0.48491844
0.65719716 0.24817901 0.32526201
0.69895557 0.31656074 0.55968830
0.15230224 0.54191187 0.66472569
0.35693694 0.57277783 0.79671826
0.34903105 0.83111372 0.43456260
0.47930429 0.67949895 0.32168117
0.59913932 0.68934550 0.53330701
0.31101464 0.78669765 0.48215457
position of ions in cartesian coordinates (Angst):
4.70296690 2.25082340 4.91227300
5.66128460 4.64846260 4.06662620
3.23150140 3.52771670 6.78410460
3.68649630 5.79235880 5.40015580
3.30733400 2.22210690 5.78508090
6.02569060 3.11233420 4.46970130
2.97958540 5.15104340 6.73201710
5.03764820 6.09749140 4.50666780
3.28115580 0.99293880 6.62377210
2.14838590 2.26905040 4.84918440
6.57197160 2.48179010 3.25262010
6.98955570 3.16560740 5.59688300
1.52302240 5.41911870 6.64725690
3.56936940 5.72777830 7.96718260
3.49031050 8.31113720 4.34562600
4.79304290 6.79498950 3.21681170
5.99139320 6.89345500 5.33307010
3.11014640 7.86697650 4.82154570
--------------------------------------------------------------------------------------------------------
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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3775285E+03 (-0.1428443E+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 = 1115.26060647
-Hartree energ DENC = -2904.57068039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35346486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00349950
eigenvalues EBANDS = -266.23621428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.52849515 eV
energy without entropy = 377.53199465 energy(sigma->0) = 377.52966165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3733526E+03 (-0.3598511E+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 = 1115.26060647
-Hartree energ DENC = -2904.57068039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35346486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00406782
eigenvalues EBANDS = -639.59636452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17591223 eV
energy without entropy = 4.17184441 energy(sigma->0) = 4.17455629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1005691E+03 (-0.1002389E+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 = 1115.26060647
-Hartree energ DENC = -2904.57068039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35346486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01544531
eigenvalues EBANDS = -740.17684104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39318680 eV
energy without entropy = -96.40863211 energy(sigma->0) = -96.39833524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4645450E+01 (-0.4633431E+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 = 1115.26060647
-Hartree energ DENC = -2904.57068039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35346486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01964587
eigenvalues EBANDS = -744.82649163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03863684 eV
energy without entropy = -101.05828270 energy(sigma->0) = -101.04518546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9262386E-01 (-0.9258455E-01)
number of electron 50.0000078 magnetization
augmentation part 2.7031713 magnetization
Broyden mixing:
rms(total) = 0.22801E+01 rms(broyden)= 0.22793E+01
rms(prec ) = 0.27813E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -2904.57068039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35346486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927256
eigenvalues EBANDS = -744.91874219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13126069 eV
energy without entropy = -101.15053325 energy(sigma->0) = -101.13768488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8658095E+01 (-0.3071921E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1382681 magnetization
Broyden mixing:
rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
1.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3006.74307459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14987442
PAW double counting = 3172.44128693 -3110.84238547
entropy T*S EENTRO = 0.02066513
eigenvalues EBANDS = -639.39528980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.47316571 eV
energy without entropy = -92.49383084 energy(sigma->0) = -92.48005409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8731985E+00 (-0.1676455E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0499161 magnetization
Broyden mixing:
rms(total) = 0.48115E+00 rms(broyden)= 0.48108E+00
rms(prec ) = 0.58547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1145 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3033.90520805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34380191
PAW double counting = 4920.81403550 -4859.35421229
entropy T*S EENTRO = 0.01791646
eigenvalues EBANDS = -613.41205840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59996721 eV
energy without entropy = -91.61788366 energy(sigma->0) = -91.60593936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3804808E+00 (-0.5492056E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0687496 magnetization
Broyden mixing:
rms(total) = 0.16334E+00 rms(broyden)= 0.16332E+00
rms(prec ) = 0.22302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1910 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3049.74415992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63780354
PAW double counting = 5696.77007017 -5635.32320741
entropy T*S EENTRO = 0.01574754
eigenvalues EBANDS = -598.47149799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21948640 eV
energy without entropy = -91.23523395 energy(sigma->0) = -91.22473558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8350216E-01 (-0.1326717E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0714423 magnetization
Broyden mixing:
rms(total) = 0.42367E-01 rms(broyden)= 0.42346E-01
rms(prec ) = 0.86165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
2.4625 1.0998 1.0998 1.7164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3065.63064540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63264384
PAW double counting = 6002.51216077 -5941.11857704
entropy T*S EENTRO = 0.01544047
eigenvalues EBANDS = -583.44276455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13598424 eV
energy without entropy = -91.15142471 energy(sigma->0) = -91.14113107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9168795E-02 (-0.4831571E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0604452 magnetization
Broyden mixing:
rms(total) = 0.31240E-01 rms(broyden)= 0.31227E-01
rms(prec ) = 0.53732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
2.4783 2.4783 0.9421 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3076.03810225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04147278
PAW double counting = 6018.60660381 -5957.22882583
entropy T*S EENTRO = 0.01552223
eigenvalues EBANDS = -573.41924385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12681545 eV
energy without entropy = -91.14233768 energy(sigma->0) = -91.13198953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4691782E-02 (-0.1387925E-02)
number of electron 50.0000067 magnetization
augmentation part 2.0679976 magnetization
Broyden mixing:
rms(total) = 0.14634E-01 rms(broyden)= 0.14625E-01
rms(prec ) = 0.29899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
2.8231 2.1589 1.7755 0.9310 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3077.04746647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93426947
PAW double counting = 5930.38743007 -5868.96057591
entropy T*S EENTRO = 0.01543117
eigenvalues EBANDS = -572.35635323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13150723 eV
energy without entropy = -91.14693841 energy(sigma->0) = -91.13665096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2998479E-02 (-0.3389944E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0696495 magnetization
Broyden mixing:
rms(total) = 0.14575E-01 rms(broyden)= 0.14574E-01
rms(prec ) = 0.22401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7843
3.5959 2.6643 1.8656 0.9806 1.0794 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3079.88354150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02100779
PAW double counting = 5945.84812694 -5884.41569605
entropy T*S EENTRO = 0.01539345
eigenvalues EBANDS = -569.61555401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13450571 eV
energy without entropy = -91.14989916 energy(sigma->0) = -91.13963686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3936818E-02 (-0.3140359E-03)
number of electron 50.0000067 magnetization
augmentation part 2.0648010 magnetization
Broyden mixing:
rms(total) = 0.59855E-02 rms(broyden)= 0.59777E-02
rms(prec ) = 0.10032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
4.3467 2.5410 2.2610 1.1245 1.1245 0.9882 0.9882 1.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3081.72759780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05333118
PAW double counting = 5954.64573881 -5893.21964621
entropy T*S EENTRO = 0.01537624
eigenvalues EBANDS = -567.80140242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13844253 eV
energy without entropy = -91.15381876 energy(sigma->0) = -91.14356794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2473268E-02 (-0.5205336E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0644783 magnetization
Broyden mixing:
rms(total) = 0.58270E-02 rms(broyden)= 0.58262E-02
rms(prec ) = 0.80613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
5.5641 2.6020 2.6020 1.5674 0.9133 1.0954 1.0954 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.42042366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07103869
PAW double counting = 5963.48053450 -5902.05514059
entropy T*S EENTRO = 0.01537187
eigenvalues EBANDS = -567.12805427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14091580 eV
energy without entropy = -91.15628766 energy(sigma->0) = -91.14603975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2568608E-02 (-0.3520563E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0651925 magnetization
Broyden mixing:
rms(total) = 0.30671E-02 rms(broyden)= 0.30666E-02
rms(prec ) = 0.42789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
6.3625 2.7800 2.4996 2.0411 1.1169 1.1169 0.9582 0.9582 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.58146005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06633739
PAW double counting = 5958.68350506 -5897.25859009
entropy T*S EENTRO = 0.01538760
eigenvalues EBANDS = -566.96442198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14348440 eV
energy without entropy = -91.15887201 energy(sigma->0) = -91.14861360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9339718E-03 (-0.3708207E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0668841 magnetization
Broyden mixing:
rms(total) = 0.31895E-02 rms(broyden)= 0.31875E-02
rms(prec ) = 0.40427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
6.7201 3.2041 2.5706 1.9590 1.1734 1.1734 1.3477 1.1681 1.1681 0.9340
0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.31453894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04684665
PAW double counting = 5950.27484929 -5888.84644893
entropy T*S EENTRO = 0.01536772
eigenvalues EBANDS = -567.21625183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14441838 eV
energy without entropy = -91.15978609 energy(sigma->0) = -91.14954095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4417950E-03 (-0.1223509E-04)
number of electron 50.0000067 magnetization
augmentation part 2.0661145 magnetization
Broyden mixing:
rms(total) = 0.99469E-03 rms(broyden)= 0.99329E-03
rms(prec ) = 0.13131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.0990 3.4689 2.6009 2.3594 1.6972 1.1078 1.1078 1.0943 1.0943 0.9056
0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.39768403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05169263
PAW double counting = 5954.77844620 -5893.35157752
entropy T*S EENTRO = 0.01534984
eigenvalues EBANDS = -567.13684496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14486017 eV
energy without entropy = -91.16021001 energy(sigma->0) = -91.14997679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1752111E-03 (-0.2384033E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0660973 magnetization
Broyden mixing:
rms(total) = 0.73538E-03 rms(broyden)= 0.73529E-03
rms(prec ) = 0.92912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0519
7.4167 4.0124 2.5092 2.5092 1.8413 1.1208 1.1208 1.1324 1.1324 1.0280
1.0280 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.34799476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04928043
PAW double counting = 5954.49610507 -5893.06880248
entropy T*S EENTRO = 0.01535312
eigenvalues EBANDS = -567.18473443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14503538 eV
energy without entropy = -91.16038850 energy(sigma->0) = -91.15015309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5638884E-04 (-0.1043381E-05)
number of electron 50.0000067 magnetization
augmentation part 2.0659778 magnetization
Broyden mixing:
rms(total) = 0.24758E-03 rms(broyden)= 0.24711E-03
rms(prec ) = 0.36238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0780
7.7265 4.3579 2.5723 2.5723 1.7987 1.7987 1.1061 1.1061 1.1384 1.1384
0.9183 0.9183 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.35609811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05013728
PAW double counting = 5955.05884774 -5893.63184469
entropy T*S EENTRO = 0.01536277
eigenvalues EBANDS = -567.17725444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14509177 eV
energy without entropy = -91.16045454 energy(sigma->0) = -91.15021270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4569319E-04 (-0.4486999E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0659662 magnetization
Broyden mixing:
rms(total) = 0.15538E-03 rms(broyden)= 0.15534E-03
rms(prec ) = 0.20867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0725
7.8936 4.7305 2.8073 2.4171 2.0178 2.0178 1.1057 1.1057 1.1341 1.1341
1.0247 1.0247 0.9436 0.9436 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.35949603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05036872
PAW double counting = 5955.50061792 -5894.07376732
entropy T*S EENTRO = 0.01536290
eigenvalues EBANDS = -567.17398131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14513746 eV
energy without entropy = -91.16050036 energy(sigma->0) = -91.15025843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1217387E-04 (-0.1699756E-06)
number of electron 50.0000067 magnetization
augmentation part 2.0659373 magnetization
Broyden mixing:
rms(total) = 0.15674E-03 rms(broyden)= 0.15672E-03
rms(prec ) = 0.18190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0066
7.8775 4.7797 2.7639 2.5536 1.8821 1.8821 1.1219 1.1219 1.1496 1.1496
1.1017 1.1017 0.9418 0.9418 0.8683 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.36363003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05069525
PAW double counting = 5955.63617948 -5894.20938851
entropy T*S EENTRO = 0.01536070
eigenvalues EBANDS = -567.17012418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14514964 eV
energy without entropy = -91.16051034 energy(sigma->0) = -91.15026987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.4000833E-05 (-0.5707989E-07)
number of electron 50.0000067 magnetization
augmentation part 2.0659373 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1115.26060647
-Hartree energ DENC = -3082.35763123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05038768
PAW double counting = 5955.27003780 -5893.84317558
entropy T*S EENTRO = 0.01535736
eigenvalues EBANDS = -567.17588734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14515364 eV
energy without entropy = -91.16051100 energy(sigma->0) = -91.15027276
--------------------------------------------------------------------------------------------------------
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 -79.6892 2 -79.6554 3 -79.7026 4 -79.7851 5 -93.1500
6 -93.0368 7 -93.1598 8 -93.1854 9 -39.7073 10 -39.6460
11 -39.6361 12 -39.6282 13 -39.7065 14 -39.7135 15 -40.4288
16 -39.6900 17 -39.6991 18 -40.5170
E-fermi : -5.7233 XC(G=0): -2.5779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3585 2.00000
2 -23.8242 2.00000
3 -23.7932 2.00000
4 -23.2428 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
13.680 -16.762 -0.040 -0.021 0.003 0.050 0.026 -0.004
-16.762 20.568 0.051 0.026 -0.004 -0.064 -0.033 0.005
-0.040 0.051 -10.249 0.013 -0.040 12.660 -0.018 0.054
-0.021 0.026 0.013 -10.250 0.061 -0.018 12.662 -0.082
0.003 -0.004 -0.040 0.061 -10.346 0.054 -0.082 12.790
0.050 -0.064 12.660 -0.018 0.054 -15.557 0.024 -0.073
0.026 -0.033 -0.018 12.662 -0.082 0.024 -15.560 0.110
-0.004 0.005 0.054 -0.082 12.790 -0.073 0.110 -15.733
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.140 0.069 -0.008 0.057 0.028 -0.003
0.575 0.140 0.129 0.067 -0.010 0.026 0.013 -0.002
0.140 0.129 2.267 -0.029 0.079 0.280 -0.019 0.055
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-0.003 -0.002 0.055 -0.084 0.414 0.016 -0.024 0.078
------------------------ 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 120.38301 1246.90616 -252.03066 -52.30267 -79.42169 -738.80632
Hartree 827.00066 1690.07444 565.28622 -48.28743 -52.16730 -480.13107
E(xc) -204.76802 -204.17544 -205.03551 -0.02816 -0.14007 -0.67009
Local -1525.98529 -3496.12177 -901.52478 102.66751 127.01020 1193.96601
n-local 14.11500 14.91258 15.54157 0.48792 0.39072 0.61739
augment 7.72703 6.93681 7.89563 -0.12807 0.09264 0.76717
Kinetic 751.75402 733.17362 759.37055 -3.83988 4.30444 24.47686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2405227 -0.7605447 -2.9639228 -1.4307814 0.0689316 0.2199631
in kB -3.5897147 -1.2185275 -4.7487300 -2.2923656 0.1104406 0.3524199
external PRESSURE = -3.1856574 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.190E+03 0.645E+02 0.360E+02 -.206E+03 -.729E+02 -.135E+01 0.162E+02 0.854E+01 -.199E-04 -.419E-03 -.879E-04
-.136E+03 -.454E+02 0.158E+03 0.141E+03 0.475E+02 -.175E+03 -.470E+01 -.191E+01 0.174E+02 0.136E-03 0.463E-04 -.349E-03
0.768E+02 0.660E+02 -.197E+03 -.733E+02 -.723E+02 0.218E+03 -.351E+01 0.625E+01 -.203E+02 -.516E-04 -.328E-04 0.361E-03
0.969E+02 -.140E+03 0.171E+02 -.109E+03 0.147E+03 -.258E+02 0.121E+02 -.604E+01 0.859E+01 -.164E-03 0.973E-04 0.127E-03
0.115E+03 0.145E+03 -.113E+02 -.118E+03 -.147E+03 0.111E+02 0.287E+01 0.182E+01 0.144E+00 0.502E-04 -.132E-03 0.539E-05
-.168E+03 0.821E+02 0.374E+02 0.171E+03 -.826E+02 -.376E+02 -.326E+01 0.389E+00 0.263E+00 -.980E-04 0.344E-04 -.670E-04
0.106E+03 -.906E+02 -.136E+03 -.108E+03 0.920E+02 0.138E+03 0.177E+01 -.151E+01 -.234E+01 -.415E-04 0.108E-03 0.136E-03
-.723E+02 -.160E+03 0.601E+02 0.750E+02 0.162E+03 -.613E+02 -.252E+01 -.232E+01 0.120E+01 0.236E-04 -.515E-04 -.486E-04
0.106E+02 0.420E+02 -.278E+02 -.106E+02 -.446E+02 0.296E+02 0.645E-01 0.264E+01 -.180E+01 -.181E-04 -.814E-04 0.433E-04
0.456E+02 0.152E+02 0.274E+02 -.481E+02 -.151E+02 -.294E+02 0.246E+01 -.970E-01 0.198E+01 -.554E-04 -.145E-04 -.188E-04
-.302E+02 0.252E+02 0.405E+02 0.315E+02 -.267E+02 -.433E+02 -.119E+01 0.137E+01 0.271E+01 0.334E-04 -.463E-04 -.839E-04
-.457E+02 0.809E+01 -.294E+02 0.479E+02 -.807E+01 0.319E+02 -.207E+01 -.136E+00 -.241E+01 0.645E-04 0.792E-05 0.713E-04
0.514E+02 -.157E+02 -.107E+02 -.546E+02 0.164E+02 0.105E+02 0.315E+01 -.570E+00 0.174E+00 -.624E-04 0.601E-05 0.549E-04
-.674E+01 -.242E+02 -.489E+02 0.805E+01 0.255E+02 0.516E+02 -.126E+01 -.123E+01 -.267E+01 0.753E-05 0.395E-04 0.798E-04
0.423E+00 -.292E+02 0.226E+02 0.190E+01 0.324E+02 -.257E+02 -.249E+01 -.298E+01 0.319E+01 0.360E-04 0.556E-04 0.266E-05
-.162E+00 -.304E+02 0.451E+02 -.522E+00 0.319E+02 -.478E+02 0.465E+00 -.149E+01 0.281E+01 0.124E-04 0.591E-04 -.856E-04
-.374E+02 -.349E+02 -.185E+02 0.394E+02 0.365E+02 0.202E+02 -.201E+01 -.170E+01 -.173E+01 0.246E-04 0.554E-04 0.338E-04
0.270E+02 -.150E+02 -.503E+01 -.296E+02 0.123E+02 0.813E+01 0.260E+01 0.299E+01 -.318E+01 0.537E-05 0.270E-04 0.496E-04
-----------------------------------------------------------------------------------------------
-.115E+01 -.116E+02 -.126E+02 0.249E-13 0.355E-13 -.320E-13 0.115E+01 0.117E+02 0.126E+02 -.117E-03 -.241E-03 0.225E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70297 2.25082 4.91227 -0.208730 -0.087535 0.112292
5.66128 4.64846 4.06663 0.075676 0.228060 -0.064265
3.23150 3.52772 6.78410 0.017323 -0.064143 0.081218
3.68650 5.79236 5.40016 0.036977 0.091833 -0.138182
3.30733 2.22211 5.78508 0.040172 -0.020649 -0.056666
6.02569 3.11233 4.46970 0.096879 -0.147830 -0.022877
2.97959 5.15104 6.73202 -0.038947 -0.055430 0.084557
5.03765 6.09749 4.50667 0.108019 -0.138399 -0.050333
3.28116 0.99294 6.62377 0.049414 0.059702 -0.029307
2.14839 2.26905 4.84918 0.035409 -0.038914 -0.041320
6.57197 2.48179 3.25262 0.117385 -0.144917 -0.067566
6.98956 3.16561 5.59688 0.093639 -0.116308 0.096739
1.52302 5.41912 6.64726 -0.060392 0.041761 -0.041125
3.56937 5.72778 7.96718 0.045225 0.026494 0.007120
3.49031 8.31114 4.34563 -0.163807 0.195079 0.051639
4.79304 6.79499 3.21681 -0.219409 -0.039232 0.129109
5.99139 6.89346 5.33307 0.001792 -0.088550 0.032675
3.11015 7.86698 4.82155 -0.026624 0.298980 -0.083709
-----------------------------------------------------------------------------------
total drift: 0.003784 0.009199 -0.003886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1451536386 eV
energy without entropy= -91.1605110008 energy(sigma->0) = -91.15027276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.216
2 1.236 2.984 0.005 4.225
3 1.238 2.971 0.005 4.214
4 1.234 2.981 0.005 4.220
5 0.672 0.954 0.303 1.930
6 0.674 0.968 0.317 1.958
7 0.673 0.961 0.309 1.943
8 0.672 0.953 0.306 1.931
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.76 1.25 26.18
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): 157.683
User time (sec): 156.903
System time (sec): 0.780
Elapsed time (sec): 157.799
Maximum memory used (kb): 886552.
Average memory used (kb): N/A
Minor page faults: 134147
Major page faults: 0
Voluntary context switches: 2667