iterations/neb0_image06_iter248_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 08:04:57
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 0.474 0.235 0.492- 5 1.64 6 1.64
2 0.579 0.485 0.494- 6 1.63 8 1.64
3 0.284 0.352 0.646- 5 1.64 7 1.64
4 0.329 0.578 0.504- 7 1.66 8 1.75
5 0.328 0.217 0.564- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.607 0.327 0.464- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.283 0.516 0.651- 14 1.47 13 1.49 3 1.64 4 1.66
8 0.490 0.615 0.450- 16 1.48 17 1.51 2 1.64 4 1.75
9 0.336 0.109 0.664- 5 1.48
10 0.228 0.186 0.458- 5 1.48
11 0.648 0.314 0.322- 6 1.49
12 0.714 0.285 0.558- 6 1.48
13 0.147 0.548 0.703- 7 1.49
14 0.384 0.573 0.743- 7 1.47
15 0.389 0.808 0.522-
16 0.474 0.636 0.305- 8 1.48
17 0.593 0.719 0.490- 8 1.51
18 0.324 0.770 0.502-
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)
0.474051540 0.235236850 0.492389970
0.578926090 0.484657880 0.493655840
0.283650610 0.352199390 0.645943790
0.328620280 0.577871050 0.504071020
0.327767520 0.217452030 0.563645520
0.607119810 0.326715900 0.464420080
0.282907950 0.516109030 0.651483440
0.490406310 0.615047750 0.449798290
0.336374990 0.109397170 0.663923980
0.227964720 0.186017090 0.458417850
0.647776770 0.313593020 0.321812120
0.714272380 0.285031220 0.557780220
0.146709170 0.547703260 0.702605580
0.383584680 0.572995670 0.742832700
0.389087500 0.808372940 0.521648260
0.474000720 0.635868030 0.304668100
0.592985230 0.718596700 0.490334630
0.323879700 0.769653030 0.501626810
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)
0.47405154 0.23523685 0.49238997
0.57892609 0.48465788 0.49365584
0.28365061 0.35219939 0.64594379
0.32862028 0.57787105 0.50407102
0.32776752 0.21745203 0.56364552
0.60711981 0.32671590 0.46442008
0.28290795 0.51610903 0.65148344
0.49040631 0.61504775 0.44979829
0.33637499 0.10939717 0.66392398
0.22796472 0.18601709 0.45841785
0.64777677 0.31359302 0.32181212
0.71427238 0.28503122 0.55778022
0.14670917 0.54770326 0.70260558
0.38358468 0.57299567 0.74283270
0.38908750 0.80837294 0.52164826
0.47400072 0.63586803 0.30466810
0.59298523 0.71859670 0.49033463
0.32387970 0.76965303 0.50162681
position of ions in cartesian coordinates (Angst):
4.74051540 2.35236850 4.92389970
5.78926090 4.84657880 4.93655840
2.83650610 3.52199390 6.45943790
3.28620280 5.77871050 5.04071020
3.27767520 2.17452030 5.63645520
6.07119810 3.26715900 4.64420080
2.82907950 5.16109030 6.51483440
4.90406310 6.15047750 4.49798290
3.36374990 1.09397170 6.63923980
2.27964720 1.86017090 4.58417850
6.47776770 3.13593020 3.21812120
7.14272380 2.85031220 5.57780220
1.46709170 5.47703260 7.02605580
3.83584680 5.72995670 7.42832700
3.89087500 8.08372940 5.21648260
4.74000720 6.35868030 3.04668100
5.92985230 7.18596700 4.90334630
3.23879700 7.69653030 5.01626810
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4065 (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) : 0.3737946E+03 (-0.1432017E+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 = 1156.43982465
-Hartree energ DENC = -2948.25591506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48754938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01036907
eigenvalues EBANDS = -267.59129842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.79460947 eV
energy without entropy = 373.80497854 energy(sigma->0) = 373.79806582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3691609E+03 (-0.3569330E+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 = 1156.43982465
-Hartree energ DENC = -2948.25591506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48754938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00350526
eigenvalues EBANDS = -636.76607846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.63370376 eV
energy without entropy = 4.63019850 energy(sigma->0) = 4.63253534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9980386E+02 (-0.9943065E+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 = 1156.43982465
-Hartree energ DENC = -2948.25591506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48754938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857842
eigenvalues EBANDS = -736.58500789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.17015251 eV
energy without entropy = -95.18873093 energy(sigma->0) = -95.17634531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4847897E+01 (-0.4832391E+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 = 1156.43982465
-Hartree energ DENC = -2948.25591506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48754938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02787499
eigenvalues EBANDS = -741.44220148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01804954 eV
energy without entropy = -100.04592452 energy(sigma->0) = -100.02734120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1020092E+00 (-0.1019583E+00)
number of electron 49.9999862 magnetization
augmentation part 2.6826451 magnetization
Broyden mixing:
rms(total) = 0.22503E+01 rms(broyden)= 0.22494E+01
rms(prec ) = 0.27523E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -2948.25591506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48754938
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02745938
eigenvalues EBANDS = -741.54379508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12005873 eV
energy without entropy = -100.14751811 energy(sigma->0) = -100.12921186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8546374E+01 (-0.3006606E+01)
number of electron 49.9999882 magnetization
augmentation part 2.1155004 magnetization
Broyden mixing:
rms(total) = 0.11795E+01 rms(broyden)= 0.11791E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3049.29574821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18261650
PAW double counting = 3131.39805082 -3069.74988260
entropy T*S EENTRO = 0.01653851
eigenvalues EBANDS = -637.20023556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57368469 eV
energy without entropy = -91.59022320 energy(sigma->0) = -91.57919753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8349429E+00 (-0.1725842E+00)
number of electron 49.9999885 magnetization
augmentation part 2.0259452 magnetization
Broyden mixing:
rms(total) = 0.48085E+00 rms(broyden)= 0.48078E+00
rms(prec ) = 0.58591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.1188 1.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3075.71817779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28577895
PAW double counting = 4814.91743423 -4753.38450071
entropy T*S EENTRO = 0.01415834
eigenvalues EBANDS = -611.92841061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73874175 eV
energy without entropy = -90.75290009 energy(sigma->0) = -90.74346120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3750710E+00 (-0.5693955E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0491347 magnetization
Broyden mixing:
rms(total) = 0.16651E+00 rms(broyden)= 0.16650E+00
rms(prec ) = 0.22745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1783 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3091.18521324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51953807
PAW double counting = 5547.03210672 -5485.49432446
entropy T*S EENTRO = 0.01307399
eigenvalues EBANDS = -597.32382763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36367071 eV
energy without entropy = -90.37674471 energy(sigma->0) = -90.36802871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8819894E-01 (-0.1279692E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0495786 magnetization
Broyden mixing:
rms(total) = 0.43300E-01 rms(broyden)= 0.43279E-01
rms(prec ) = 0.87333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.3719 1.0854 1.0854 1.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3107.55246425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52282906
PAW double counting = 5842.35739774 -5780.87624246
entropy T*S EENTRO = 0.01300923
eigenvalues EBANDS = -581.81497694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27547178 eV
energy without entropy = -90.28848101 energy(sigma->0) = -90.27980819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9832592E-02 (-0.3354229E-02)
number of electron 49.9999885 magnetization
augmentation part 2.0414296 magnetization
Broyden mixing:
rms(total) = 0.28475E-01 rms(broyden)= 0.28466E-01
rms(prec ) = 0.55197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.5002 2.5002 0.9619 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3116.04253726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85808771
PAW double counting = 5862.64882359 -5801.17823347
entropy T*S EENTRO = 0.01309133
eigenvalues EBANDS = -573.63984693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26563918 eV
energy without entropy = -90.27873052 energy(sigma->0) = -90.27000296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4023897E-02 (-0.1045947E-02)
number of electron 49.9999884 magnetization
augmentation part 2.0476292 magnetization
Broyden mixing:
rms(total) = 0.16414E-01 rms(broyden)= 0.16405E-01
rms(prec ) = 0.32197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
2.6663 2.0125 1.3204 1.0130 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3119.13953494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84034318
PAW double counting = 5782.95870094 -5721.44700201
entropy T*S EENTRO = 0.01306720
eigenvalues EBANDS = -570.57021329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26966308 eV
energy without entropy = -90.28273028 energy(sigma->0) = -90.27401881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1887561E-02 (-0.3435265E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0439099 magnetization
Broyden mixing:
rms(total) = 0.88410E-02 rms(broyden)= 0.88363E-02
rms(prec ) = 0.21432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
3.1685 2.5024 1.7645 1.0993 1.0993 0.9694 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3121.64917852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94487563
PAW double counting = 5811.88157644 -5750.37694096
entropy T*S EENTRO = 0.01310409
eigenvalues EBANDS = -568.15996318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27155064 eV
energy without entropy = -90.28465474 energy(sigma->0) = -90.27591867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4199760E-02 (-0.2430378E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0460423 magnetization
Broyden mixing:
rms(total) = 0.83335E-02 rms(broyden)= 0.83307E-02
rms(prec ) = 0.13576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
3.4300 2.3530 2.3530 0.9354 1.1247 1.1247 1.0223 1.0223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3123.28225620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93075060
PAW double counting = 5790.01290499 -5728.49125014
entropy T*S EENTRO = 0.01311320
eigenvalues EBANDS = -566.53398870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27575040 eV
energy without entropy = -90.28886360 energy(sigma->0) = -90.28012147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2406922E-02 (-0.7063048E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0449271 magnetization
Broyden mixing:
rms(total) = 0.30996E-02 rms(broyden)= 0.30966E-02
rms(prec ) = 0.70575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
4.9717 2.6430 2.1983 0.9180 1.1662 1.1288 1.1288 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.14720279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95421566
PAW double counting = 5799.17011425 -5737.65252598
entropy T*S EENTRO = 0.01308360
eigenvalues EBANDS = -565.69081790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27815732 eV
energy without entropy = -90.29124092 energy(sigma->0) = -90.28251852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.2815595E-02 (-0.5118995E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0442724 magnetization
Broyden mixing:
rms(total) = 0.38408E-02 rms(broyden)= 0.38393E-02
rms(prec ) = 0.56955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8819
5.8548 2.7204 2.3499 1.7477 1.0528 1.0528 0.9264 0.9264 1.0940 1.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.62189756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95661050
PAW double counting = 5802.35081688 -5740.83470635
entropy T*S EENTRO = 0.01308230
eigenvalues EBANDS = -565.21985452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28097292 eV
energy without entropy = -90.29405521 energy(sigma->0) = -90.28533368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.1608687E-02 (-0.2673440E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0443449 magnetization
Broyden mixing:
rms(total) = 0.18709E-02 rms(broyden)= 0.18696E-02
rms(prec ) = 0.29000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9781
6.6619 3.0632 2.6071 1.9262 1.0786 1.0786 1.1266 1.1266 1.2499 0.9579
0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.70885134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95389796
PAW double counting = 5803.41075972 -5741.89514687
entropy T*S EENTRO = 0.01309407
eigenvalues EBANDS = -565.13131099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28258160 eV
energy without entropy = -90.29567567 energy(sigma->0) = -90.28694629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8522308E-03 (-0.1391071E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0448453 magnetization
Broyden mixing:
rms(total) = 0.16089E-02 rms(broyden)= 0.16082E-02
rms(prec ) = 0.20990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9801
7.0957 3.4780 2.5576 2.0664 1.5175 1.0316 1.0316 1.1156 1.1156 0.9152
0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.60992280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94641062
PAW double counting = 5801.45653631 -5739.94015477
entropy T*S EENTRO = 0.01308766
eigenvalues EBANDS = -565.22436671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28343384 eV
energy without entropy = -90.29652150 energy(sigma->0) = -90.28779639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.2399234E-03 (-0.2520551E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0449451 magnetization
Broyden mixing:
rms(total) = 0.94905E-03 rms(broyden)= 0.94884E-03
rms(prec ) = 0.12284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0629
7.5307 3.9634 2.5778 2.5778 1.6820 1.0880 1.0880 1.1473 1.1473 1.1427
1.0442 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.57080558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94424500
PAW double counting = 5800.74509374 -5739.22852370
entropy T*S EENTRO = 0.01308405
eigenvalues EBANDS = -565.26174311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28367376 eV
energy without entropy = -90.29675781 energy(sigma->0) = -90.28803511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.1606260E-03 (-0.3684125E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0446910 magnetization
Broyden mixing:
rms(total) = 0.46249E-03 rms(broyden)= 0.46169E-03
rms(prec ) = 0.61373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0311
7.6306 4.3318 2.5587 2.5587 1.7003 1.0936 1.0936 1.4244 1.1382 1.1382
0.9443 0.9308 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.57249126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94488996
PAW double counting = 5801.21326362 -5739.69690626
entropy T*S EENTRO = 0.01308263
eigenvalues EBANDS = -565.26064893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28383439 eV
energy without entropy = -90.29691701 energy(sigma->0) = -90.28819526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2250475E-04 (-0.2851252E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0446989 magnetization
Broyden mixing:
rms(total) = 0.29519E-03 rms(broyden)= 0.29516E-03
rms(prec ) = 0.38629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0427
7.8206 4.5675 2.6833 2.6833 1.8684 1.1195 1.1195 1.3844 1.1643 1.1643
1.1533 1.1533 0.9605 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.56965992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94480407
PAW double counting = 5801.33526350 -5739.81875012
entropy T*S EENTRO = 0.01308323
eigenvalues EBANDS = -565.26357350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28385689 eV
energy without entropy = -90.29694012 energy(sigma->0) = -90.28821797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2166746E-04 (-0.4550967E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0447352 magnetization
Broyden mixing:
rms(total) = 0.11980E-03 rms(broyden)= 0.11932E-03
rms(prec ) = 0.16155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0526
7.9817 4.8491 3.0345 2.6307 1.8228 1.8228 1.1334 1.1334 1.2395 1.2395
1.1559 1.1559 0.9338 0.8802 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.56872844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94486941
PAW double counting = 5801.15374080 -5739.63712980
entropy T*S EENTRO = 0.01308362
eigenvalues EBANDS = -565.26469000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28387856 eV
energy without entropy = -90.29696217 energy(sigma->0) = -90.28823976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5300561E-05 (-0.8869180E-07)
number of electron 49.9999885 magnetization
augmentation part 2.0447352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1156.43982465
-Hartree energ DENC = -3124.57351870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94513429
PAW double counting = 5801.14036113 -5739.62381614
entropy T*S EENTRO = 0.01308303
eigenvalues EBANDS = -565.26010331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28388386 eV
energy without entropy = -90.29696689 energy(sigma->0) = -90.28824487
--------------------------------------------------------------------------------------------------------
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 -79.7138 2 -79.7327 3 -79.6748 4 -79.5190 5 -93.0751
6 -93.0756 7 -93.1063 8 -93.4257 9 -39.6051 10 -39.6538
11 -39.6439 12 -39.6287 13 -39.7794 14 -39.6505 15 -40.5623
16 -39.8208 17 -39.7195 18 -40.8217
E-fermi : -5.6713 XC(G=0): -2.5590 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3147 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.768 -0.035 -0.020 0.007 0.044 0.026 -0.008
-16.768 20.576 0.045 0.026 -0.008 -0.056 -0.033 0.010
-0.035 0.045 -10.257 0.012 -0.050 12.671 -0.015 0.066
-0.020 0.026 0.012 -10.242 0.050 -0.015 12.651 -0.067
0.007 -0.008 -0.050 0.050 -10.358 0.066 -0.067 12.806
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0.026 -0.033 -0.015 12.651 -0.067 0.021 -15.545 0.090
-0.008 0.010 0.066 -0.067 12.806 -0.089 0.090 -15.754
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.124 0.073 -0.024 0.050 0.030 -0.010
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0.124 0.114 2.280 -0.029 0.102 0.287 -0.017 0.068
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-0.010 -0.004 0.068 -0.067 0.428 0.020 -0.019 0.082
------------------------ 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 478.04309 1281.82582 -603.43123 -27.58320 -86.12208 -560.90706
Hartree 1109.46253 1717.07360 298.03879 -29.86497 -61.55494 -371.83300
E(xc) -204.30507 -203.85630 -205.09260 -0.01312 0.03239 -0.44950
Local -2160.21362 -3557.74931 -289.46838 58.17058 148.01640 918.12452
n-local 15.78024 14.41710 15.62970 1.81685 -1.34827 0.36256
augment 7.14139 6.93585 7.95955 -0.25931 0.12592 0.45799
Kinetic 740.31155 735.89286 766.46051 -5.08204 1.38594 15.72472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2468406 2.0726710 -2.3706023 -2.8152174 0.5353683 1.4802312
in kB -10.0085464 3.3207866 -3.7981252 -4.5104774 0.8577550 2.3715929
external PRESSURE = -3.4952950 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
-----------------------------------------------------------------------------------------------
-.527E+02 0.186E+03 0.741E+02 0.554E+02 -.200E+03 -.825E+02 -.260E+01 0.143E+02 0.820E+01 0.566E-04 -.348E-03 -.573E-04
-.191E+03 -.675E+02 -.136E+02 0.204E+03 0.740E+02 0.282E+02 -.130E+02 -.671E+01 -.147E+02 -.122E-03 0.116E-03 -.686E-04
0.139E+03 0.711E+02 -.159E+03 -.148E+03 -.769E+02 0.174E+03 0.903E+01 0.584E+01 -.151E+02 0.496E-04 0.613E-04 -.781E-05
0.147E+03 -.117E+03 0.983E+02 -.162E+03 0.122E+03 -.118E+03 0.168E+02 -.485E+01 0.193E+02 -.574E-04 0.329E-03 -.186E-03
0.983E+02 0.157E+03 -.451E+01 -.100E+03 -.160E+03 0.490E+01 0.178E+01 0.292E+01 -.259E+00 0.415E-04 -.279E-03 -.467E-04
-.168E+03 0.791E+02 0.616E+02 0.171E+03 -.793E+02 -.624E+02 -.294E+01 -.692E-01 0.744E+00 0.360E-04 -.134E-03 -.503E-04
0.942E+02 -.911E+02 -.142E+03 -.933E+02 0.930E+02 0.146E+03 -.686E+00 -.203E+01 -.340E+01 0.768E-04 0.382E-03 -.112E-03
-.494E+02 -.154E+03 0.868E+02 0.552E+02 0.155E+03 -.918E+02 -.648E+01 -.514E+00 0.521E+01 -.348E-03 0.159E-03 -.609E-05
0.616E+01 0.408E+02 -.329E+02 -.595E+01 -.434E+02 0.352E+02 -.187E+00 0.236E+01 -.222E+01 0.287E-05 -.714E-04 0.218E-04
0.387E+02 0.237E+02 0.316E+02 -.409E+02 -.244E+02 -.339E+02 0.215E+01 0.692E+00 0.227E+01 0.592E-05 -.347E-04 -.156E-04
-.268E+02 0.124E+02 0.483E+02 0.276E+02 -.128E+02 -.514E+02 -.878E+00 0.255E+00 0.303E+01 0.188E-04 -.275E-04 -.511E-04
-.449E+02 0.195E+02 -.228E+02 0.474E+02 -.204E+02 0.249E+02 -.233E+01 0.892E+00 -.204E+01 0.252E-04 -.155E-04 0.187E-04
0.451E+02 -.175E+02 -.264E+02 -.480E+02 0.184E+02 0.272E+02 0.290E+01 -.593E+00 -.119E+01 0.162E-05 0.275E-04 0.493E-04
-.170E+02 -.246E+02 -.497E+02 0.194E+02 0.258E+02 0.522E+02 -.219E+01 -.129E+01 -.198E+01 -.783E-05 0.527E-04 0.371E-04
-.115E+02 -.380E+02 -.727E+01 0.145E+02 0.407E+02 0.831E+01 -.373E+01 -.239E+01 -.129E+01 -.349E-05 0.124E-04 0.481E-05
-.210E+01 -.194E+02 0.532E+02 0.157E+01 0.197E+02 -.566E+02 0.326E+00 -.501E+00 0.320E+01 -.109E-04 0.474E-04 -.266E-04
-.350E+02 -.396E+02 -.339E+01 0.364E+02 0.417E+02 0.450E+01 -.221E+01 -.195E+01 -.690E+00 -.527E-04 0.524E-04 -.269E-04
0.304E+02 -.298E+02 0.805E+01 -.337E+02 0.285E+02 -.896E+01 0.402E+01 0.230E+01 0.112E+01 0.155E-04 -.293E-04 0.919E-05
-----------------------------------------------------------------------------------------------
0.215E+00 -.871E+01 -.239E+00 -.213E-13 -.355E-14 0.888E-14 -.208E+00 0.871E+01 0.240E+00 -.272E-03 0.301E-03 -.515E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74052 2.35237 4.92390 0.075745 -0.017116 -0.162796
5.78926 4.84658 4.93656 0.024499 -0.193639 -0.024948
2.83651 3.52199 6.45944 0.048209 0.028111 0.037307
3.28620 5.77871 5.04071 1.095706 -0.194399 -0.243720
3.27768 2.17452 5.63646 -0.010571 -0.038379 0.125259
6.07120 3.26716 4.64420 0.167442 -0.288914 -0.060145
2.82908 5.16109 6.51483 0.171346 -0.157183 -0.109389
4.90406 6.15048 4.49798 -0.697833 -0.332188 0.166680
3.36375 1.09397 6.63924 0.020496 -0.184588 0.082015
2.27965 1.86017 4.58418 -0.048597 0.040769 -0.061843
6.47777 3.13593 3.21812 -0.044194 -0.135060 -0.007224
7.14272 2.85031 5.57780 0.082542 -0.075048 0.027234
1.46709 5.47703 7.02606 -0.026605 0.284749 -0.395236
3.83585 5.72996 7.42833 0.206332 -0.121547 0.449221
3.89088 8.08373 5.21648 -0.761322 0.353859 -0.239660
4.74001 6.35868 3.04668 -0.196752 -0.133123 -0.221835
5.92985 7.18597 4.90335 -0.843504 0.145542 0.427017
3.23880 7.69653 5.01627 0.737062 1.018154 0.212061
-----------------------------------------------------------------------------------
total drift: 0.007178 0.000331 0.000846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2838838580 eV
energy without entropy= -90.2969668866 energy(sigma->0) = -90.28824487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.982 0.005 4.221
2 1.239 2.980 0.005 4.225
3 1.236 2.977 0.005 4.218
4 1.247 2.923 0.006 4.175
5 0.673 0.963 0.313 1.948
6 0.674 0.967 0.315 1.956
7 0.674 0.961 0.302 1.936
8 0.671 0.918 0.272 1.861
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.155 0.001 0.000 0.156
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.149
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.17 15.68 1.22 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.395
User time (sec): 157.543
System time (sec): 0.852
Elapsed time (sec): 158.545
Maximum memory used (kb): 892560.
Average memory used (kb): N/A
Minor page faults: 163120
Major page faults: 0
Voluntary context switches: 3158