./iterations/neb0_image04_iter66_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 2024.09.29 23:33:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.228 0.483- 5 1.64 6 1.65
2 0.521 0.479 0.402- 6 1.64 8 1.66
3 0.327 0.365 0.672- 7 1.63 5 1.65
4 0.340 0.609 0.577- 18 0.97 7 1.66
5 0.331 0.233 0.574- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.587 0.334 0.438- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.278 0.518 0.701- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.47 17 1.49 15 1.51 2 1.66
9 0.331 0.116 0.665- 5 1.48
10 0.213 0.234 0.482- 5 1.49
11 0.652 0.276 0.318- 6 1.49
12 0.684 0.350 0.551- 6 1.49
13 0.130 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.49
15 0.396 0.726 0.394- 8 1.51
16 0.583 0.683 0.276- 8 1.47
17 0.603 0.694 0.520- 8 1.49
18 0.306 0.693 0.543- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467674170 0.228300710 0.483111260
0.520520160 0.479106150 0.402254120
0.327471010 0.364803840 0.672057120
0.339693240 0.608517840 0.576810800
0.330595510 0.232707080 0.573697000
0.586579610 0.333593390 0.438121910
0.278169470 0.517825820 0.701115640
0.523067570 0.645254570 0.404756920
0.330504320 0.115770920 0.665016070
0.212893670 0.233863720 0.481714290
0.652343050 0.275586120 0.317746430
0.683807160 0.349816630 0.550506570
0.129539470 0.528143870 0.701774660
0.338238500 0.563023330 0.829354800
0.396013470 0.726241520 0.393913160
0.583288980 0.683425820 0.276154990
0.603300010 0.693536520 0.520118900
0.306386770 0.693000120 0.542833350
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)
0.46767417 0.22830071 0.48311126
0.52052016 0.47910615 0.40225412
0.32747101 0.36480384 0.67205712
0.33969324 0.60851784 0.57681080
0.33059551 0.23270708 0.57369700
0.58657961 0.33359339 0.43812191
0.27816947 0.51782582 0.70111564
0.52306757 0.64525457 0.40475692
0.33050432 0.11577092 0.66501607
0.21289367 0.23386372 0.48171429
0.65234305 0.27558612 0.31774643
0.68380716 0.34981663 0.55050657
0.12953947 0.52814387 0.70177466
0.33823850 0.56302333 0.82935480
0.39601347 0.72624152 0.39391316
0.58328898 0.68342582 0.27615499
0.60330001 0.69353652 0.52011890
0.30638677 0.69300012 0.54283335
position of ions in cartesian coordinates (Angst):
4.67674170 2.28300710 4.83111260
5.20520160 4.79106150 4.02254120
3.27471010 3.64803840 6.72057120
3.39693240 6.08517840 5.76810800
3.30595510 2.32707080 5.73697000
5.86579610 3.33593390 4.38121910
2.78169470 5.17825820 7.01115640
5.23067570 6.45254570 4.04756920
3.30504320 1.15770920 6.65016070
2.12893670 2.33863720 4.81714290
6.52343050 2.75586120 3.17746430
6.83807160 3.49816630 5.50506570
1.29539470 5.28143870 7.01774660
3.38238500 5.63023330 8.29354800
3.96013470 7.26241520 3.93913160
5.83288980 6.83425820 2.76154990
6.03300010 6.93536520 5.20118900
3.06386770 6.93000120 5.42833350
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4062 (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) : 0.3706382E+03 (-0.1431311E+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 = 1054.11687162
-Hartree energ DENC = -2847.16913864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25807071
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01245760
eigenvalues EBANDS = -269.27993396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.63823013 eV
energy without entropy = 370.65068773 energy(sigma->0) = 370.64238266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3664614E+03 (-0.3538241E+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 = 1054.11687162
-Hartree energ DENC = -2847.16913864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25807071
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00306561
eigenvalues EBANDS = -635.75690444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17678285 eV
energy without entropy = 4.17371725 energy(sigma->0) = 4.17576098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9940894E+02 (-0.9908546E+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 = 1054.11687162
-Hartree energ DENC = -2847.16913864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25807071
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02977888
eigenvalues EBANDS = -735.19255830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23215773 eV
energy without entropy = -95.26193661 energy(sigma->0) = -95.24208402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4481884E+01 (-0.4471233E+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 = 1054.11687162
-Hartree energ DENC = -2847.16913864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25807071
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03845235
eigenvalues EBANDS = -739.68311587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71404183 eV
energy without entropy = -99.75249419 energy(sigma->0) = -99.72685928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8813238E-01 (-0.8808616E-01)
number of electron 50.0000079 magnetization
augmentation part 2.6717878 magnetization
Broyden mixing:
rms(total) = 0.22140E+01 rms(broyden)= 0.22130E+01
rms(prec ) = 0.27215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -2847.16913864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25807071
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03819731
eigenvalues EBANDS = -739.77099321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80217422 eV
energy without entropy = -99.84037153 energy(sigma->0) = -99.81490665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8478133E+01 (-0.2996746E+01)
number of electron 50.0000064 magnetization
augmentation part 2.1181846 magnetization
Broyden mixing:
rms(total) = 0.11560E+01 rms(broyden)= 0.11557E+01
rms(prec ) = 0.12921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -2949.31696846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88587393
PAW double counting = 3094.04536605 -3032.44644236
entropy T*S EENTRO = 0.02677401
eigenvalues EBANDS = -634.27066685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32404087 eV
energy without entropy = -91.35081488 energy(sigma->0) = -91.33296554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8465605E+00 (-0.1747406E+00)
number of electron 50.0000062 magnetization
augmentation part 2.0298230 magnetization
Broyden mixing:
rms(total) = 0.47933E+00 rms(broyden)= 0.47927E+00
rms(prec ) = 0.58841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.1293 1.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -2976.13207534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98156381
PAW double counting = 4705.63844505 -4644.16500071
entropy T*S EENTRO = 0.02461579
eigenvalues EBANDS = -608.57705179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47748038 eV
energy without entropy = -90.50209617 energy(sigma->0) = -90.48568565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3987796E+00 (-0.5586671E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0516812 magnetization
Broyden mixing:
rms(total) = 0.16472E+00 rms(broyden)= 0.16471E+00
rms(prec ) = 0.22996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1822 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -2991.62500326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22188259
PAW double counting = 5413.68800418 -5352.21920478
entropy T*S EENTRO = 0.02246492
eigenvalues EBANDS = -593.91886724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07870078 eV
energy without entropy = -90.10116570 energy(sigma->0) = -90.08618909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9470450E-01 (-0.1355035E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0551352 magnetization
Broyden mixing:
rms(total) = 0.44147E-01 rms(broyden)= 0.44123E-01
rms(prec ) = 0.92126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.3869 1.1080 1.1080 1.4917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3007.88634422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22630239
PAW double counting = 5694.19647550 -5632.78057443
entropy T*S EENTRO = 0.01800235
eigenvalues EBANDS = -578.50988069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98399628 eV
energy without entropy = -90.00199863 energy(sigma->0) = -89.98999706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1007314E-01 (-0.5600888E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0435866 magnetization
Broyden mixing:
rms(total) = 0.34678E-01 rms(broyden)= 0.34663E-01
rms(prec ) = 0.59780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
2.3566 2.3566 0.9455 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3017.54955502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61905630
PAW double counting = 5726.55535580 -5665.15416350
entropy T*S EENTRO = 0.01510830
eigenvalues EBANDS = -569.21174783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97392314 eV
energy without entropy = -89.98903144 energy(sigma->0) = -89.97895924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3967257E-02 (-0.1413500E-02)
number of electron 50.0000062 magnetization
augmentation part 2.0502249 magnetization
Broyden mixing:
rms(total) = 0.14525E-01 rms(broyden)= 0.14519E-01
rms(prec ) = 0.33355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
2.6251 2.1774 0.9544 1.2837 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3018.57846189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52684372
PAW double counting = 5653.37633855 -5591.92707565
entropy T*S EENTRO = 0.01516537
eigenvalues EBANDS = -568.14272331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97789039 eV
energy without entropy = -89.99305576 energy(sigma->0) = -89.98294552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1693946E-02 (-0.3962562E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0506422 magnetization
Broyden mixing:
rms(total) = 0.13016E-01 rms(broyden)= 0.13013E-01
rms(prec ) = 0.24136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
2.7247 2.7247 0.9386 1.2265 1.2265 1.1607 1.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3021.41433956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62692439
PAW double counting = 5666.59110608 -5605.13859060
entropy T*S EENTRO = 0.01486553
eigenvalues EBANDS = -565.41157300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97958434 eV
energy without entropy = -89.99444987 energy(sigma->0) = -89.98453952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.4041748E-02 (-0.2770299E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0478088 magnetization
Broyden mixing:
rms(total) = 0.72955E-02 rms(broyden)= 0.72923E-02
rms(prec ) = 0.14094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
3.9946 2.5100 2.2587 0.9400 1.0879 1.0879 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3022.95005823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64084130
PAW double counting = 5661.17254804 -5599.71795077
entropy T*S EENTRO = 0.01427813
eigenvalues EBANDS = -563.89530738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98362609 eV
energy without entropy = -89.99790422 energy(sigma->0) = -89.98838547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3250860E-02 (-0.1107202E-03)
number of electron 50.0000062 magnetization
augmentation part 2.0474648 magnetization
Broyden mixing:
rms(total) = 0.60867E-02 rms(broyden)= 0.60853E-02
rms(prec ) = 0.92657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7386
4.5819 2.5041 2.3343 1.1703 1.1703 1.0815 0.9073 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.19203679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67023186
PAW double counting = 5670.19177420 -5608.73488963
entropy T*S EENTRO = 0.01422581
eigenvalues EBANDS = -562.68820521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98687695 eV
energy without entropy = -90.00110276 energy(sigma->0) = -89.99161888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.2210080E-02 (-0.3982611E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0475604 magnetization
Broyden mixing:
rms(total) = 0.29092E-02 rms(broyden)= 0.29082E-02
rms(prec ) = 0.51903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
5.5847 2.6896 2.1694 1.5489 1.0783 1.0783 1.1406 1.1406 0.9367 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.41775334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66917791
PAW double counting = 5666.38449669 -5604.92907377
entropy T*S EENTRO = 0.01433097
eigenvalues EBANDS = -562.46228830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98908703 eV
energy without entropy = -90.00341800 energy(sigma->0) = -89.99386402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1638709E-02 (-0.3590029E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0486184 magnetization
Broyden mixing:
rms(total) = 0.27328E-02 rms(broyden)= 0.27309E-02
rms(prec ) = 0.39853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9162
6.1794 3.1002 2.5047 1.9315 1.0433 1.0433 1.1548 1.1548 1.1254 0.9205
0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.33257707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65511040
PAW double counting = 5663.07470363 -5601.61744393
entropy T*S EENTRO = 0.01439384
eigenvalues EBANDS = -562.53693542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99072574 eV
energy without entropy = -90.00511958 energy(sigma->0) = -89.99552368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.9452476E-03 (-0.9104928E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0487002 magnetization
Broyden mixing:
rms(total) = 0.20218E-02 rms(broyden)= 0.20217E-02
rms(prec ) = 0.25870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9751
6.8164 3.4040 2.5114 2.3043 1.0999 1.0999 1.4215 1.1261 1.1261 0.9544
0.9544 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.37978054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65433492
PAW double counting = 5664.59257494 -5603.13604008
entropy T*S EENTRO = 0.01436294
eigenvalues EBANDS = -562.48914599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99167099 eV
energy without entropy = -90.00603393 energy(sigma->0) = -89.99645863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3754311E-03 (-0.1206865E-04)
number of electron 50.0000062 magnetization
augmentation part 2.0483270 magnetization
Broyden mixing:
rms(total) = 0.10843E-02 rms(broyden)= 0.10828E-02
rms(prec ) = 0.14047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
7.1450 3.8167 2.4767 2.3359 1.5318 1.1087 1.1087 1.1146 1.1146 0.9316
0.9316 0.9997 0.9997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.36730935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65346062
PAW double counting = 5666.42837804 -5604.97221307
entropy T*S EENTRO = 0.01431587
eigenvalues EBANDS = -562.50070134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99204642 eV
energy without entropy = -90.00636229 energy(sigma->0) = -89.99681837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8028649E-04 (-0.8975000E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0482779 magnetization
Broyden mixing:
rms(total) = 0.53344E-03 rms(broyden)= 0.53336E-03
rms(prec ) = 0.71253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.5067 3.9958 2.5879 2.2931 1.8709 1.1395 1.1395 1.1531 1.1531 1.1902
1.0550 1.0550 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.36793400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65358020
PAW double counting = 5666.74925531 -5605.29316516
entropy T*S EENTRO = 0.01433975
eigenvalues EBANDS = -562.50022562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99212670 eV
energy without entropy = -90.00646645 energy(sigma->0) = -89.99690662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.7437999E-04 (-0.2072600E-05)
number of electron 50.0000062 magnetization
augmentation part 2.0482373 magnetization
Broyden mixing:
rms(total) = 0.44969E-03 rms(broyden)= 0.44907E-03
rms(prec ) = 0.57715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0071
7.6531 4.5170 2.6863 2.4969 2.1342 1.1251 1.1251 1.4415 1.0341 1.0341
1.0783 1.0783 0.8849 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.37137800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65412367
PAW double counting = 5666.92556146 -5605.46948382
entropy T*S EENTRO = 0.01435506
eigenvalues EBANDS = -562.49740228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99220108 eV
energy without entropy = -90.00655614 energy(sigma->0) = -89.99698610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2552504E-04 (-0.2805673E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0482618 magnetization
Broyden mixing:
rms(total) = 0.22289E-03 rms(broyden)= 0.22286E-03
rms(prec ) = 0.27354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9883
7.7844 4.7061 2.7760 2.5699 2.0224 1.5870 1.1715 1.1715 1.1022 1.1022
1.0815 1.0815 0.9513 0.9513 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.36195330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65374131
PAW double counting = 5666.71222224 -5605.25602630
entropy T*S EENTRO = 0.01434544
eigenvalues EBANDS = -562.50657881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99222661 eV
energy without entropy = -90.00657205 energy(sigma->0) = -89.99700842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9583108E-05 (-0.4012792E-06)
number of electron 50.0000062 magnetization
augmentation part 2.0482618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.11687162
-Hartree energ DENC = -3024.35578552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65338483
PAW double counting = 5666.41034275 -5604.95405999
entropy T*S EENTRO = 0.01433792
eigenvalues EBANDS = -562.51247899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99223619 eV
energy without entropy = -90.00657411 energy(sigma->0) = -89.99701550
--------------------------------------------------------------------------------------------------------
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 -79.5987 2 -79.4320 3 -79.7684 4 -79.9395 5 -93.1378
6 -93.0081 7 -93.1889 8 -92.5825 9 -39.6633 10 -39.6698
11 -39.5496 12 -39.5069 13 -39.8079 14 -39.7159 15 -39.5248
16 -39.1571 17 -39.5288 18 -44.2125
E-fermi : -5.5968 XC(G=0): -2.6149 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4588 2.00000
2 -23.9865 2.00000
3 -23.6276 2.00000
4 -23.2218 2.00000
5 -14.1797 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.740 20.540 0.064 0.029 -0.012 -0.081 -0.036 0.016
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-0.022 0.029 0.014 -10.237 0.061 -0.018 12.643 -0.082
0.010 -0.012 -0.040 0.061 -10.316 0.053 -0.082 12.750
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -66.01974 1238.98638 -118.85190 -65.37721 -99.31764 -685.93426
Hartree 708.83804 1618.84436 696.67879 -35.80566 -53.88302 -489.94644
E(xc) -204.45434 -203.47225 -204.52921 -0.07210 -0.23083 -0.50422
Local -1231.34993 -3399.09573 -1173.15386 93.80486 144.41895 1163.89134
n-local 15.12185 15.63715 16.53203 -1.38561 0.32859 0.93394
augment 7.94515 5.94303 8.08000 0.63917 0.45379 0.34222
Kinetic 760.13272 711.78920 766.10016 9.15478 7.52998 9.63733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2531940 -3.8348137 -1.6109408 0.9582311 -0.7001734 -1.5800833
in kB -3.6100163 -6.1440517 -2.5810129 1.5352561 -1.1218020 -2.5315736
external PRESSURE = -4.1116936 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.201E+03 0.677E+02 0.511E+02 -.222E+03 -.769E+02 -.397E+01 0.207E+02 0.923E+01 -.296E-04 -.732E-03 -.289E-03
-.502E+02 -.368E+02 0.141E+03 0.374E+02 0.340E+02 -.148E+03 0.127E+02 0.306E+01 0.770E+01 -.213E-03 -.109E-03 -.396E-03
0.491E+02 0.708E+02 -.170E+03 -.396E+02 -.763E+02 0.183E+03 -.958E+01 0.553E+01 -.135E+02 -.352E-03 0.958E-04 0.133E-03
0.448E+02 -.136E+03 -.980E+01 -.205E+02 0.118E+03 -.830E-01 -.244E+02 0.172E+02 0.102E+02 -.604E-03 0.812E-03 0.259E-03
0.115E+03 0.142E+03 -.111E+02 -.118E+03 -.145E+03 0.111E+02 0.227E+01 0.255E+01 0.651E-01 0.468E-04 -.380E-03 -.294E-03
-.173E+03 0.612E+02 0.433E+02 0.176E+03 -.615E+02 -.432E+02 -.365E+01 0.456E+00 -.323E-01 -.566E-03 0.599E-03 -.305E-03
0.109E+03 -.662E+02 -.149E+03 -.111E+03 0.678E+02 0.151E+03 0.195E+01 -.155E+01 -.223E+01 -.659E-03 -.180E-03 0.974E-03
-.526E+02 -.144E+03 0.573E+02 0.564E+02 0.150E+03 -.599E+02 -.378E+01 -.559E+01 0.249E+01 0.532E-04 -.584E-03 -.338E-03
0.946E+01 0.424E+02 -.292E+02 -.946E+01 -.450E+02 0.312E+02 -.135E-01 0.250E+01 -.200E+01 -.473E-04 -.112E-03 -.185E-04
0.457E+02 0.161E+02 0.266E+02 -.481E+02 -.160E+02 -.285E+02 0.246E+01 -.195E-01 0.195E+01 -.501E-04 -.462E-04 -.250E-04
-.326E+02 0.218E+02 0.391E+02 0.339E+02 -.230E+02 -.416E+02 -.140E+01 0.124E+01 0.257E+01 0.341E-04 -.570E-04 -.631E-04
-.464E+02 0.372E+01 -.279E+02 0.484E+02 -.339E+01 0.302E+02 -.202E+01 -.337E+00 -.234E+01 0.696E-04 0.588E-05 0.152E-04
0.506E+02 -.911E+01 -.141E+02 -.538E+02 0.929E+01 0.141E+02 0.314E+01 -.214E+00 -.109E-01 -.394E-04 0.135E-04 0.686E-04
-.685E+01 -.188E+02 -.488E+02 0.812E+01 0.197E+02 0.516E+02 -.131E+01 -.986E+00 -.275E+01 -.658E-04 0.500E-04 0.655E-04
0.209E+02 -.371E+02 0.253E+02 -.231E+02 0.385E+02 -.258E+02 0.233E+01 -.163E+01 0.372E+00 0.460E-05 0.144E-03 -.638E-04
-.210E+02 -.230E+02 0.391E+02 0.227E+02 0.239E+02 -.423E+02 -.123E+01 -.843E+00 0.281E+01 0.112E-04 0.497E-04 -.459E-04
-.349E+02 -.288E+02 -.223E+02 0.367E+02 0.298E+02 0.248E+02 -.168E+01 -.102E+01 -.244E+01 0.435E-05 0.742E-04 -.185E-04
0.447E+02 -.939E+02 0.275E+02 -.476E+02 0.101E+03 -.304E+02 0.267E+01 -.727E+01 0.312E+01 -.322E-03 0.879E-03 -.307E-03
-----------------------------------------------------------------------------------------------
0.255E+02 -.337E+02 -.152E+02 0.000E+00 0.568E-13 -.568E-13 -.255E+02 0.338E+02 0.152E+02 -.272E-02 0.523E-03 -.648E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67674 2.28301 4.83111 0.010469 0.116325 0.059960
5.20520 4.79106 4.02254 -0.123309 0.244052 -0.083367
3.27471 3.64804 6.72057 -0.049977 -0.022034 0.032647
3.39693 6.08518 5.76811 -0.078050 -0.129442 0.355894
3.30596 2.32707 5.73697 -0.023113 0.014437 0.056783
5.86580 3.33593 4.38122 -0.040748 0.128279 -0.004783
2.78169 5.17826 7.01116 0.025887 0.129466 -0.058019
5.23068 6.45255 4.04757 -0.040575 -0.086144 -0.174618
3.30504 1.15771 6.65016 -0.014167 -0.118385 -0.068575
2.12894 2.33864 4.81714 0.036240 0.003421 0.070346
6.52343 2.75586 3.17746 -0.046986 0.025988 0.030823
6.83807 3.49817 5.50507 -0.036779 -0.010956 -0.036994
1.29539 5.28144 7.01775 -0.035778 -0.031576 0.040065
3.38239 5.63023 8.29355 -0.043958 -0.089789 0.048329
3.96013 7.26242 3.93913 0.146913 -0.213286 -0.166662
5.83289 6.83426 2.76155 0.508933 0.060178 -0.327601
6.03300 6.93537 5.20119 0.036688 0.056315 0.013149
3.06387 6.93000 5.42833 -0.231692 -0.076850 0.212623
-----------------------------------------------------------------------------------
total drift: 0.011095 0.018891 -0.015874
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9922361912 eV
energy without entropy= -90.0065741147 energy(sigma->0) = -89.99701550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.006 4.210
2 1.231 2.974 0.004 4.210
3 1.234 2.979 0.005 4.218
4 1.243 2.965 0.009 4.217
5 0.672 0.954 0.304 1.931
6 0.670 0.953 0.305 1.928
7 0.673 0.962 0.301 1.937
8 0.680 0.959 0.208 1.847
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.155 0.001 0.000 0.156
17 0.151 0.001 0.000 0.152
18 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.565
User time (sec): 158.653
System time (sec): 0.912
Elapsed time (sec): 160.054
Maximum memory used (kb): 890848.
Average memory used (kb): N/A
Minor page faults: 165914
Major page faults: 0
Voluntary context switches: 3865