iterations/neb0_image08_iter198_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 05:43:52
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 0.471 0.227 0.493- 5 1.64 6 1.65
2 0.591 0.457 0.415- 6 1.64 8 1.65
3 0.313 0.349 0.678- 7 1.64 5 1.65
4 0.377 0.569 0.536- 8 1.64 7 1.66
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.299 0.450- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.300 0.512 0.672- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.512 0.597 0.449- 16 1.49 17 1.50 4 1.64 2 1.65
9 0.331 0.096 0.660- 5 1.49
10 0.218 0.220 0.477- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.365 0.568 0.794- 7 1.49
15 0.313 0.902 0.473- 18 0.75
16 0.471 0.658 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.50
18 0.271 0.842 0.455- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471240170 0.227152050 0.493381210
0.591238630 0.456991260 0.414662860
0.313403760 0.348617160 0.677846500
0.376794240 0.568586820 0.536406860
0.330129550 0.219550720 0.576594190
0.613006160 0.298615810 0.450199420
0.300021560 0.512169650 0.671837810
0.512353000 0.597344340 0.449163830
0.331231080 0.096316860 0.660258010
0.218442640 0.219868100 0.477469280
0.663800080 0.231202960 0.327954330
0.708554480 0.288730570 0.563918150
0.156673480 0.551339600 0.661102090
0.364692050 0.568177440 0.793735400
0.312603740 0.902016830 0.473128150
0.471270010 0.658137580 0.319981630
0.603345260 0.685859980 0.528339160
0.271286390 0.841840140 0.455078880
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)
0.47124017 0.22715205 0.49338121
0.59123863 0.45699126 0.41466286
0.31340376 0.34861716 0.67784650
0.37679424 0.56858682 0.53640686
0.33012955 0.21955072 0.57659419
0.61300616 0.29861581 0.45019942
0.30002156 0.51216965 0.67183781
0.51235300 0.59734434 0.44916383
0.33123108 0.09631686 0.66025801
0.21844264 0.21986810 0.47746928
0.66380008 0.23120296 0.32795433
0.70855448 0.28873057 0.56391815
0.15667348 0.55133960 0.66110209
0.36469205 0.56817744 0.79373540
0.31260374 0.90201683 0.47312815
0.47127001 0.65813758 0.31998163
0.60334526 0.68585998 0.52833916
0.27128639 0.84184014 0.45507888
position of ions in cartesian coordinates (Angst):
4.71240170 2.27152050 4.93381210
5.91238630 4.56991260 4.14662860
3.13403760 3.48617160 6.77846500
3.76794240 5.68586820 5.36406860
3.30129550 2.19550720 5.76594190
6.13006160 2.98615810 4.50199420
3.00021560 5.12169650 6.71837810
5.12353000 5.97344340 4.49163830
3.31231080 0.96316860 6.60258010
2.18442640 2.19868100 4.77469280
6.63800080 2.31202960 3.27954330
7.08554480 2.88730570 5.63918150
1.56673480 5.51339600 6.61102090
3.64692050 5.68177440 7.93735400
3.12603740 9.02016830 4.73128150
4.71270010 6.58137580 3.19981630
6.03345260 6.85859980 5.28339160
2.71286390 8.41840140 4.55078880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3735260E+03 (-0.1427839E+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 = 1069.11864569
-Hartree energ DENC = -2860.96879953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03028081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00829202
eigenvalues EBANDS = -267.38727795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.52595903 eV
energy without entropy = 373.51766701 energy(sigma->0) = 373.52319503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3700438E+03 (-0.3576750E+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 = 1069.11864569
-Hartree energ DENC = -2860.96879953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03028081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00191992
eigenvalues EBANDS = -637.42472632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48213856 eV
energy without entropy = 3.48021865 energy(sigma->0) = 3.48149859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001812E+03 (-0.9987705E+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 = 1069.11864569
-Hartree energ DENC = -2860.96879953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03028081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01491674
eigenvalues EBANDS = -737.61896292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69910121 eV
energy without entropy = -96.71401795 energy(sigma->0) = -96.70407346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4542486E+01 (-0.4529701E+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 = 1069.11864569
-Hartree energ DENC = -2860.96879953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03028081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756513
eigenvalues EBANDS = -742.16409733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24158724 eV
energy without entropy = -101.25915237 energy(sigma->0) = -101.24744228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8862480E-01 (-0.8856748E-01)
number of electron 49.9999969 magnetization
augmentation part 2.7044293 magnetization
Broyden mixing:
rms(total) = 0.22682E+01 rms(broyden)= 0.22673E+01
rms(prec ) = 0.27721E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -2860.96879953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03028081
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723621
eigenvalues EBANDS = -742.25239321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33021204 eV
energy without entropy = -101.34744825 energy(sigma->0) = -101.33595744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8684686E+01 (-0.3108534E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1355143 magnetization
Broyden mixing:
rms(total) = 0.11865E+01 rms(broyden)= 0.11861E+01
rms(prec ) = 0.13185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -2963.13490816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87158213
PAW double counting = 3152.40041794 -3090.79468309
entropy T*S EENTRO = 0.01941442
eigenvalues EBANDS = -636.76114637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64552625 eV
energy without entropy = -92.66494067 energy(sigma->0) = -92.65199772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8586462E+00 (-0.1732857E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0493212 magnetization
Broyden mixing:
rms(total) = 0.47882E+00 rms(broyden)= 0.47876E+00
rms(prec ) = 0.58236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1170 1.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -2989.51383903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04716198
PAW double counting = 4859.05740533 -4797.57785364
entropy T*S EENTRO = 0.01631943
eigenvalues EBANDS = -611.56987101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78688005 eV
energy without entropy = -91.80319948 energy(sigma->0) = -91.79231986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3741279E+00 (-0.5358500E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0676911 magnetization
Broyden mixing:
rms(total) = 0.16273E+00 rms(broyden)= 0.16272E+00
rms(prec ) = 0.22150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1950 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3005.08395785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34657598
PAW double counting = 5622.15989014 -5560.69178236
entropy T*S EENTRO = 0.01425334
eigenvalues EBANDS = -596.91152824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41275210 eV
energy without entropy = -91.42700544 energy(sigma->0) = -91.41750321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8130884E-01 (-0.1327851E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0701878 magnetization
Broyden mixing:
rms(total) = 0.41930E-01 rms(broyden)= 0.41909E-01
rms(prec ) = 0.84365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
2.4378 1.0979 1.0979 1.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3020.79490572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34998417
PAW double counting = 5920.41952959 -5859.00380431
entropy T*S EENTRO = 0.01406519
eigenvalues EBANDS = -582.07010906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33144326 eV
energy without entropy = -91.34550845 energy(sigma->0) = -91.33613165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8020381E-02 (-0.4508605E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0594856 magnetization
Broyden mixing:
rms(total) = 0.30226E-01 rms(broyden)= 0.30214E-01
rms(prec ) = 0.52582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
2.5090 2.5090 0.9563 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3030.66685882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73957485
PAW double counting = 5931.88993141 -5870.48943517
entropy T*S EENTRO = 0.01442283
eigenvalues EBANDS = -572.56485486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32342288 eV
energy without entropy = -91.33784570 energy(sigma->0) = -91.32823048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4897940E-02 (-0.1416837E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0673158 magnetization
Broyden mixing:
rms(total) = 0.15295E-01 rms(broyden)= 0.15286E-01
rms(prec ) = 0.29805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6756
2.8322 1.9845 1.9845 0.9447 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3031.77572296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63788434
PAW double counting = 5848.29789308 -5786.84813773
entropy T*S EENTRO = 0.01439167
eigenvalues EBANDS = -571.40842610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32832082 eV
energy without entropy = -91.34271248 energy(sigma->0) = -91.33311804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2793769E-02 (-0.2787111E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0672399 magnetization
Broyden mixing:
rms(total) = 0.10878E-01 rms(broyden)= 0.10877E-01
rms(prec ) = 0.18902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
3.7021 2.4972 2.1423 1.1646 1.1646 0.9385 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3034.75130699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74406594
PAW double counting = 5870.73507124 -5809.28494826
entropy T*S EENTRO = 0.01437351
eigenvalues EBANDS = -568.54216692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33111458 eV
energy without entropy = -91.34548809 energy(sigma->0) = -91.33590575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3667135E-02 (-0.2363264E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0637119 magnetization
Broyden mixing:
rms(total) = 0.51986E-02 rms(broyden)= 0.51930E-02
rms(prec ) = 0.92161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
4.1474 2.3765 2.3504 1.4269 0.9587 1.0786 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.58737059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77216933
PAW double counting = 5874.58306899 -5813.13639643
entropy T*S EENTRO = 0.01444271
eigenvalues EBANDS = -566.73449261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33478172 eV
energy without entropy = -91.34922443 energy(sigma->0) = -91.33959596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3338180E-02 (-0.9028209E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0654204 magnetization
Broyden mixing:
rms(total) = 0.30911E-02 rms(broyden)= 0.30883E-02
rms(prec ) = 0.52539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9474
5.6317 2.6978 2.3465 1.6848 0.9237 1.0848 1.0848 1.0362 1.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.78534562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75669678
PAW double counting = 5873.03141639 -5811.58163883
entropy T*S EENTRO = 0.01448945
eigenvalues EBANDS = -566.52753495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33811990 eV
energy without entropy = -91.35260935 energy(sigma->0) = -91.34294972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1162597E-02 (-0.1910945E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0647062 magnetization
Broyden mixing:
rms(total) = 0.23397E-02 rms(broyden)= 0.23390E-02
rms(prec ) = 0.37132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
5.8831 2.7289 2.1847 1.9404 1.1375 1.1375 0.9496 0.9496 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3037.04946583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76438338
PAW double counting = 5876.39137069 -5814.94460896
entropy T*S EENTRO = 0.01448963
eigenvalues EBANDS = -566.26924829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33928250 eV
energy without entropy = -91.35377212 energy(sigma->0) = -91.34411237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9221203E-03 (-0.1521815E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0649462 magnetization
Broyden mixing:
rms(total) = 0.10198E-02 rms(broyden)= 0.10178E-02
rms(prec ) = 0.20183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
6.7902 3.2070 2.5566 1.9887 1.1687 1.1687 1.2488 0.9386 0.9386 1.0325
1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.97107964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75649012
PAW double counting = 5872.63219672 -5811.18363283
entropy T*S EENTRO = 0.01446183
eigenvalues EBANDS = -566.34243771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34020462 eV
energy without entropy = -91.35466644 energy(sigma->0) = -91.34502523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6402063E-03 (-0.5851337E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0649341 magnetization
Broyden mixing:
rms(total) = 0.12714E-02 rms(broyden)= 0.12713E-02
rms(prec ) = 0.16907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.0213 3.4919 2.5564 2.1191 1.7857 0.9958 0.9958 1.1433 1.1433 0.9438
0.9438 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.98567170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75656149
PAW double counting = 5873.30994085 -5811.86166024
entropy T*S EENTRO = 0.01446506
eigenvalues EBANDS = -566.32827717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34084482 eV
energy without entropy = -91.35530988 energy(sigma->0) = -91.34566651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2075026E-03 (-0.2199194E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0649215 magnetization
Broyden mixing:
rms(total) = 0.61159E-03 rms(broyden)= 0.61136E-03
rms(prec ) = 0.82000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1263
7.5199 4.4050 2.6270 2.6270 1.7962 1.0687 1.0687 1.3407 1.1645 1.1645
0.9509 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.95164507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75502209
PAW double counting = 5872.13178869 -5810.68318699
entropy T*S EENTRO = 0.01447556
eigenvalues EBANDS = -566.36130350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34105233 eV
energy without entropy = -91.35552789 energy(sigma->0) = -91.34587751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1165720E-03 (-0.2526265E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0647881 magnetization
Broyden mixing:
rms(total) = 0.53329E-03 rms(broyden)= 0.53276E-03
rms(prec ) = 0.68081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0741
7.7059 4.4836 2.6171 2.5219 1.7353 1.7353 1.0861 1.0861 1.1570 1.1570
0.9736 0.9736 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.94336230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75502851
PAW double counting = 5872.34510019 -5810.89673562
entropy T*S EENTRO = 0.01448391
eigenvalues EBANDS = -566.36948048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34116890 eV
energy without entropy = -91.35565281 energy(sigma->0) = -91.34599687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1340530E-04 (-0.2182306E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0647918 magnetization
Broyden mixing:
rms(total) = 0.28111E-03 rms(broyden)= 0.28108E-03
rms(prec ) = 0.36361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0758
7.7707 4.6788 2.6382 2.6382 1.9754 1.1400 1.1400 1.4601 1.4601 1.1801
1.1801 1.0803 0.9237 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.95130708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75549755
PAW double counting = 5872.70927423 -5811.26096593
entropy T*S EENTRO = 0.01447753
eigenvalues EBANDS = -566.36195549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34118230 eV
energy without entropy = -91.35565983 energy(sigma->0) = -91.34600815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1577597E-04 (-0.7620027E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0647626 magnetization
Broyden mixing:
rms(total) = 0.33719E-03 rms(broyden)= 0.33678E-03
rms(prec ) = 0.42732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0555
7.9121 4.8544 2.9101 2.5490 1.9368 1.1769 1.1769 1.5458 1.5458 1.1915
1.1915 1.2156 0.9546 0.9546 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.95677291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75583139
PAW double counting = 5872.65452315 -5811.20630373
entropy T*S EENTRO = 0.01447152
eigenvalues EBANDS = -566.35674439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34119808 eV
energy without entropy = -91.35566960 energy(sigma->0) = -91.34602192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1929156E-05 (-0.1104115E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0647626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.11864569
-Hartree energ DENC = -3036.95531499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75570811
PAW double counting = 5872.56525339 -5811.11703178
entropy T*S EENTRO = 0.01447548
eigenvalues EBANDS = -566.35808711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34120001 eV
energy without entropy = -91.35567549 energy(sigma->0) = -91.34602517
--------------------------------------------------------------------------------------------------------
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 -79.6966 2 -79.6767 3 -79.7298 4 -79.7200 5 -93.1663
6 -93.1298 7 -93.2127 8 -93.1410 9 -39.6998 10 -39.6390
11 -39.6746 12 -39.6240 13 -39.7346 14 -39.7455 15 -40.4445
16 -39.6601 17 -39.6299 18 -40.4440
E-fermi : -5.6950 XC(G=0): -2.6060 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3094 2.00000
2 -23.8008 2.00000
3 -23.7491 2.00000
4 -23.2261 2.00000
5 -14.3025 2.00000
6 -13.1350 2.00000
7 -13.0085 2.00000
8 -11.0821 2.00000
9 -10.2567 2.00000
10 -9.5938 2.00000
11 -9.3430 2.00000
12 -9.1925 2.00000
13 -9.1453 2.00000
14 -9.0740 2.00000
15 -8.7514 2.00000
16 -8.5898 2.00000
17 -8.1536 2.00000
18 -7.6266 2.00000
19 -7.5449 2.00000
20 -7.2133 2.00000
21 -7.0182 2.00000
22 -6.8532 2.00000
23 -6.1795 2.00325
24 -6.1566 2.00524
25 -5.8586 1.98899
26 0.1667 0.00000
27 0.4052 0.00000
28 0.5184 0.00000
29 0.5705 0.00000
30 0.7064 0.00000
31 1.2978 0.00000
32 1.3790 0.00000
33 1.4887 0.00000
34 1.6144 0.00000
35 1.6559 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3099 2.00000
2 -23.8013 2.00000
3 -23.7495 2.00000
4 -23.2266 2.00000
5 -14.3027 2.00000
6 -13.1354 2.00000
7 -13.0087 2.00000
8 -11.0826 2.00000
9 -10.2549 2.00000
10 -9.5961 2.00000
11 -9.3426 2.00000
12 -9.1941 2.00000
13 -9.1459 2.00000
14 -9.0741 2.00000
15 -8.7515 2.00000
16 -8.5901 2.00000
17 -8.1545 2.00000
18 -7.6280 2.00000
19 -7.5452 2.00000
20 -7.2139 2.00000
21 -7.0188 2.00000
22 -6.8543 2.00000
23 -6.1792 2.00328
24 -6.1565 2.00524
25 -5.8642 2.00170
26 0.2975 0.00000
27 0.3673 0.00000
28 0.5082 0.00000
29 0.6952 0.00000
30 0.7070 0.00000
31 0.9929 0.00000
32 1.3550 0.00000
33 1.5688 0.00000
34 1.6593 0.00000
35 1.6890 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3100 2.00000
2 -23.8013 2.00000
3 -23.7494 2.00000
4 -23.2267 2.00000
5 -14.3022 2.00000
6 -13.1365 2.00000
7 -13.0093 2.00000
8 -11.0819 2.00000
9 -10.2237 2.00000
10 -9.5814 2.00000
11 -9.4501 2.00000
12 -9.2679 2.00000
13 -9.1900 2.00000
14 -8.8875 2.00000
15 -8.7239 2.00000
16 -8.5890 2.00000
17 -8.1870 2.00000
18 -7.6261 2.00000
19 -7.5425 2.00000
20 -7.2142 2.00000
21 -7.0172 2.00000
22 -6.8652 2.00000
23 -6.1811 2.00315
24 -6.1615 2.00474
25 -5.8543 1.97829
26 0.2611 0.00000
27 0.4008 0.00000
28 0.5035 0.00000
29 0.6383 0.00000
30 0.9234 0.00000
31 1.0445 0.00000
32 1.2912 0.00000
33 1.4838 0.00000
34 1.6617 0.00000
35 1.7059 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3098 2.00000
2 -23.8013 2.00000
3 -23.7494 2.00000
4 -23.2268 2.00000
5 -14.3027 2.00000
6 -13.1353 2.00000
7 -13.0087 2.00000
8 -11.0827 2.00000
9 -10.2566 2.00000
10 -9.5944 2.00000
11 -9.3434 2.00000
12 -9.1934 2.00000
13 -9.1458 2.00000
14 -9.0746 2.00000
15 -8.7518 2.00000
16 -8.5891 2.00000
17 -8.1547 2.00000
18 -7.6276 2.00000
19 -7.5456 2.00000
20 -7.2147 2.00000
21 -7.0171 2.00000
22 -6.8542 2.00000
23 -6.1815 2.00312
24 -6.1568 2.00521
25 -5.8609 1.99442
26 0.2561 0.00000
27 0.4445 0.00000
28 0.5497 0.00000
29 0.6405 0.00000
30 0.7369 0.00000
31 0.8239 0.00000
32 1.3434 0.00000
33 1.4422 0.00000
34 1.6647 0.00000
35 1.7415 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3100 2.00000
2 -23.8013 2.00000
3 -23.7494 2.00000
4 -23.2266 2.00000
5 -14.3022 2.00000
6 -13.1366 2.00000
7 -13.0091 2.00000
8 -11.0818 2.00000
9 -10.2217 2.00000
10 -9.5832 2.00000
11 -9.4496 2.00000
12 -9.2677 2.00000
13 -9.1910 2.00000
14 -8.8871 2.00000
15 -8.7237 2.00000
16 -8.5889 2.00000
17 -8.1875 2.00000
18 -7.6265 2.00000
19 -7.5422 2.00000
20 -7.2139 2.00000
21 -7.0173 2.00000
22 -6.8649 2.00000
23 -6.1807 2.00318
24 -6.1603 2.00485
25 -5.8592 1.99023
26 0.3260 0.00000
27 0.4673 0.00000
28 0.5580 0.00000
29 0.6503 0.00000
30 0.9176 0.00000
31 1.0661 0.00000
32 1.2861 0.00000
33 1.4140 0.00000
34 1.4834 0.00000
35 1.5890 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3100 2.00000
2 -23.8011 2.00000
3 -23.7495 2.00000
4 -23.2267 2.00000
5 -14.3022 2.00000
6 -13.1365 2.00000
7 -13.0092 2.00000
8 -11.0818 2.00000
9 -10.2234 2.00000
10 -9.5815 2.00000
11 -9.4501 2.00000
12 -9.2679 2.00000
13 -9.1906 2.00000
14 -8.8875 2.00000
15 -8.7239 2.00000
16 -8.5881 2.00000
17 -8.1876 2.00000
18 -7.6263 2.00000
19 -7.5424 2.00000
20 -7.2145 2.00000
21 -7.0157 2.00000
22 -6.8650 2.00000
23 -6.1824 2.00305
24 -6.1609 2.00480
25 -5.8560 1.98250
26 0.3303 0.00000
27 0.3797 0.00000
28 0.5541 0.00000
29 0.7320 0.00000
30 0.9288 0.00000
31 1.0363 0.00000
32 1.2331 0.00000
33 1.3441 0.00000
34 1.4973 0.00000
35 1.6683 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3098 2.00000
2 -23.8013 2.00000
3 -23.7495 2.00000
4 -23.2266 2.00000
5 -14.3028 2.00000
6 -13.1354 2.00000
7 -13.0086 2.00000
8 -11.0827 2.00000
9 -10.2546 2.00000
10 -9.5963 2.00000
11 -9.3424 2.00000
12 -9.1945 2.00000
13 -9.1459 2.00000
14 -9.0744 2.00000
15 -8.7514 2.00000
16 -8.5891 2.00000
17 -8.1550 2.00000
18 -7.6279 2.00000
19 -7.5453 2.00000
20 -7.2137 2.00000
21 -7.0174 2.00000
22 -6.8541 2.00000
23 -6.1806 2.00318
24 -6.1559 2.00531
25 -5.8659 2.00528
26 0.2865 0.00000
27 0.4155 0.00000
28 0.5390 0.00000
29 0.6957 0.00000
30 0.8831 0.00000
31 1.0302 0.00000
32 1.1842 0.00000
33 1.3836 0.00000
34 1.6089 0.00000
35 1.7486 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3096 2.00000
2 -23.8009 2.00000
3 -23.7491 2.00000
4 -23.2262 2.00000
5 -14.3021 2.00000
6 -13.1364 2.00000
7 -13.0089 2.00000
8 -11.0814 2.00000
9 -10.2212 2.00000
10 -9.5831 2.00000
11 -9.4492 2.00000
12 -9.2673 2.00000
13 -9.1913 2.00000
14 -8.8868 2.00000
15 -8.7235 2.00000
16 -8.5876 2.00000
17 -8.1877 2.00000
18 -7.6258 2.00000
19 -7.5417 2.00000
20 -7.2131 2.00000
21 -7.0154 2.00000
22 -6.8642 2.00000
23 -6.1818 2.00310
24 -6.1591 2.00498
25 -5.8603 1.99290
26 0.3387 0.00000
27 0.4429 0.00000
28 0.5714 0.00000
29 0.7083 0.00000
30 1.0513 0.00000
31 1.1899 0.00000
32 1.2606 0.00000
33 1.4183 0.00000
34 1.4840 0.00000
35 1.5685 0.00000
--------------------------------------------------------------------------------------------------------
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
13.684 -16.766 -0.030 -0.020 0.000 0.038 0.025 -0.001
-16.766 20.574 0.039 0.025 -0.001 -0.049 -0.032 0.001
-0.030 0.039 -10.241 0.011 -0.038 12.650 -0.015 0.050
-0.020 0.025 0.011 -10.249 0.062 -0.015 12.660 -0.082
0.000 -0.001 -0.038 0.062 -10.356 0.050 -0.082 12.804
0.038 -0.049 12.650 -0.015 0.050 -15.544 0.020 -0.067
0.025 -0.032 -0.015 12.660 -0.082 0.020 -15.557 0.111
-0.001 0.001 0.050 -0.082 12.804 -0.067 0.111 -15.751
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.106 0.068 -0.003 0.043 0.028 -0.001
0.578 0.139 0.099 0.064 -0.001 0.019 0.013 -0.000
0.106 0.099 2.252 -0.028 0.074 0.269 -0.016 0.051
0.068 0.064 -0.028 2.288 -0.119 -0.016 0.283 -0.084
-0.003 -0.001 0.074 -0.119 2.489 0.051 -0.084 0.428
0.043 0.019 0.269 -0.016 0.051 0.036 -0.005 0.015
0.028 0.013 -0.016 0.283 -0.084 -0.005 0.041 -0.023
-0.001 -0.000 0.051 -0.084 0.428 0.015 -0.023 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 244.39782 1166.29844 -341.57966 -22.36337 -42.25163 -725.65332
Hartree 915.42292 1629.12829 492.39771 -24.46386 -33.14838 -472.06011
E(xc) -204.40203 -203.93807 -204.79232 0.10824 0.00381 -0.60509
Local -1735.46366 -3353.86484 -742.22484 50.56715 75.64888 1174.65420
n-local 14.29235 14.09310 15.12806 -0.80838 0.17134 0.86464
augment 7.59487 7.04601 8.03097 -0.00557 -0.00878 0.76747
Kinetic 747.13518 731.03139 761.76299 -3.24180 -0.44892 22.06954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4895018 -2.6726264 -3.7440296 -0.2075960 -0.0336740 0.0373351
in kB -5.5908006 -4.2820214 -5.9985994 -0.3326056 -0.0539517 0.0598174
external PRESSURE = -5.2904738 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
-----------------------------------------------------------------------------------------------
-.299E+02 0.176E+03 0.632E+02 0.301E+02 -.188E+03 -.714E+02 -.838E-01 0.124E+02 0.811E+01 0.545E-04 0.772E-04 0.152E-03
-.160E+03 -.534E+02 0.135E+03 0.171E+03 0.574E+02 -.149E+03 -.109E+02 -.382E+01 0.140E+02 0.220E-03 0.242E-03 -.388E-03
0.955E+02 0.636E+02 -.193E+03 -.958E+02 -.709E+02 0.213E+03 0.314E+00 0.714E+01 -.205E+02 -.170E-03 0.267E-04 0.210E-03
0.917E+02 -.146E+03 0.260E+02 -.104E+03 0.151E+03 -.348E+02 0.122E+02 -.525E+01 0.903E+01 -.161E-03 0.232E-03 -.133E-03
0.113E+03 0.142E+03 -.878E+01 -.115E+03 -.144E+03 0.830E+01 0.243E+01 0.228E+01 0.452E+00 -.600E-03 -.182E-04 0.448E-03
-.162E+03 0.914E+02 0.371E+02 0.165E+03 -.926E+02 -.370E+02 -.338E+01 0.107E+01 -.243E-01 0.487E-03 0.995E-03 -.356E-03
0.101E+03 -.101E+03 -.131E+03 -.102E+03 0.102E+03 0.134E+03 0.162E+01 -.134E+01 -.260E+01 0.261E-03 0.201E-03 -.331E-03
-.654E+02 -.158E+03 0.673E+02 0.663E+02 0.162E+03 -.681E+02 -.663E+00 -.306E+01 0.778E+00 -.148E-03 -.610E-03 0.801E-04
0.919E+01 0.419E+02 -.284E+02 -.918E+01 -.445E+02 0.302E+02 -.283E-01 0.263E+01 -.179E+01 -.339E-04 -.495E-04 0.453E-04
0.441E+02 0.150E+02 0.292E+02 -.464E+02 -.150E+02 -.312E+02 0.234E+01 -.418E-02 0.209E+01 -.419E-04 0.758E-06 0.215E-04
-.281E+02 0.264E+02 0.399E+02 0.291E+02 -.279E+02 -.425E+02 -.110E+01 0.145E+01 0.265E+01 0.275E-04 0.213E-04 -.614E-04
-.435E+02 0.124E+02 -.296E+02 0.456E+02 -.126E+02 0.320E+02 -.203E+01 0.203E+00 -.241E+01 0.334E-04 0.519E-04 0.186E-04
0.493E+02 -.193E+02 -.971E+01 -.523E+02 0.201E+02 0.949E+01 0.306E+01 -.837E+00 0.233E+00 0.203E-04 0.414E-05 0.241E-04
-.850E+01 -.243E+02 -.481E+02 0.985E+01 0.255E+02 0.507E+02 -.138E+01 -.119E+01 -.260E+01 0.129E-04 0.259E-04 0.142E-04
-.166E+01 -.159E+02 0.139E+01 0.440E+01 0.199E+02 -.196E+00 -.276E+01 -.402E+01 -.121E+01 0.254E-04 -.287E-04 0.213E-04
0.536E+01 -.291E+02 0.456E+02 -.623E+01 0.305E+02 -.484E+02 0.892E+00 -.130E+01 0.280E+01 0.156E-04 -.104E-04 -.128E-04
-.345E+02 -.371E+02 -.169E+02 0.363E+02 0.389E+02 0.184E+02 -.190E+01 -.185E+01 -.166E+01 -.421E-04 -.178E-04 -.479E-05
0.239E+02 0.673E+01 0.123E+02 -.266E+02 -.107E+02 -.135E+02 0.277E+01 0.404E+01 0.121E+01 0.593E-04 0.120E-05 0.293E-04
-----------------------------------------------------------------------------------------------
-.145E+01 -.856E+01 -.851E+01 0.000E+00 0.924E-13 -.551E-13 0.145E+01 0.857E+01 0.851E+01 0.195E-04 0.114E-02 -.223E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71240 2.27152 4.93381 0.106363 0.003289 -0.046419
5.91239 4.56991 4.14663 -0.082699 0.199939 0.008600
3.13404 3.48617 6.77847 -0.004596 -0.110648 0.025849
3.76794 5.68587 5.36407 -0.296761 -0.072447 0.326636
3.30130 2.19551 5.76594 -0.008923 -0.015373 -0.029496
6.13006 2.98616 4.50199 -0.097660 -0.116620 0.063400
3.00022 5.12170 6.71838 0.167766 0.222728 -0.309823
5.12353 5.97344 4.49164 0.176483 -0.029710 -0.025647
3.31231 0.96317 6.60258 -0.017786 0.080516 -0.028858
2.18443 2.19868 4.77469 0.043039 -0.031974 0.056336
6.63800 2.31203 3.27954 -0.016284 -0.017227 0.026526
7.08554 2.88731 5.63918 0.027202 -0.042617 0.011168
1.56673 5.51340 6.61102 0.060699 -0.022418 0.006289
3.64692 5.68177 7.93735 -0.024760 -0.023939 -0.020220
3.12604 9.02017 4.73128 -0.019086 -0.017052 -0.010097
4.71270 6.58138 3.19982 0.019091 0.030031 0.032321
6.03345 6.85860 5.28339 -0.044460 -0.059935 -0.087207
2.71286 8.41840 4.55079 0.012373 0.023457 0.000642
-----------------------------------------------------------------------------------
total drift: 0.005143 0.009350 0.008478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3412000092 eV
energy without entropy= -91.3556754941 energy(sigma->0) = -91.34602517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.217
2 1.235 2.976 0.005 4.217
3 1.238 2.969 0.005 4.212
4 1.234 2.976 0.005 4.214
5 0.671 0.952 0.305 1.929
6 0.671 0.955 0.309 1.935
7 0.672 0.951 0.300 1.923
8 0.672 0.953 0.307 1.932
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.15 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.558
User time (sec): 156.682
System time (sec): 0.876
Elapsed time (sec): 157.714
Maximum memory used (kb): 889448.
Average memory used (kb): N/A
Minor page faults: 151194
Major page faults: 0
Voluntary context switches: 3084