iterations/neb0_image01_iter196_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 05:38:15
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 0.464 0.255 0.477- 6 1.64 5 1.64
2 0.556 0.477 0.352- 6 1.64 8 1.64
3 0.324 0.375 0.674- 5 1.64 7 1.65
4 0.269 0.639 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.567- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.597 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.328 0.124 0.644- 5 1.48
10 0.211 0.259 0.476- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.110 0.494 0.751- 7 1.48
14 0.325 0.541 0.861- 7 1.49
15 0.402 0.678 0.317- 8 1.49
16 0.640 0.707 0.277- 8 1.49
17 0.556 0.685 0.504- 8 1.50
18 0.356 0.677 0.610- 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)
0.464339570 0.255325500 0.477330610
0.556493080 0.476918910 0.352056260
0.324291640 0.375441220 0.674239090
0.268506700 0.639450180 0.627475520
0.327343270 0.251186420 0.567448790
0.597419170 0.336449400 0.426803800
0.255638930 0.513260590 0.732910090
0.538269870 0.639983990 0.361830280
0.327599780 0.124046290 0.644035800
0.210567670 0.259419240 0.475616860
0.666281290 0.250352790 0.327725520
0.683952490 0.367457380 0.544041180
0.109554330 0.494112900 0.750842520
0.325428210 0.541299990 0.861364770
0.401626030 0.678067250 0.316601790
0.640267390 0.707269060 0.276653150
0.556052890 0.685132940 0.503975060
0.356453610 0.677343790 0.610106800
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)
0.46433957 0.25532550 0.47733061
0.55649308 0.47691891 0.35205626
0.32429164 0.37544122 0.67423909
0.26850670 0.63945018 0.62747552
0.32734327 0.25118642 0.56744879
0.59741917 0.33644940 0.42680380
0.25563893 0.51326059 0.73291009
0.53826987 0.63998399 0.36183028
0.32759978 0.12404629 0.64403580
0.21056767 0.25941924 0.47561686
0.66628129 0.25035279 0.32772552
0.68395249 0.36745738 0.54404118
0.10955433 0.49411290 0.75084252
0.32542821 0.54129999 0.86136477
0.40162603 0.67806725 0.31660179
0.64026739 0.70726906 0.27665315
0.55605289 0.68513294 0.50397506
0.35645361 0.67734379 0.61010680
position of ions in cartesian coordinates (Angst):
4.64339570 2.55325500 4.77330610
5.56493080 4.76918910 3.52056260
3.24291640 3.75441220 6.74239090
2.68506700 6.39450180 6.27475520
3.27343270 2.51186420 5.67448790
5.97419170 3.36449400 4.26803800
2.55638930 5.13260590 7.32910090
5.38269870 6.39983990 3.61830280
3.27599780 1.24046290 6.44035800
2.10567670 2.59419240 4.75616860
6.66281290 2.50352790 3.27725520
6.83952490 3.67457380 5.44041180
1.09554330 4.94112900 7.50842520
3.25428210 5.41299990 8.61364770
4.01626030 6.78067250 3.16601790
6.40267390 7.07269060 2.76653150
5.56052890 6.85132940 5.03975060
3.56453610 6.77343790 6.10106800
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4061 (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) : 0.3658155E+03 (-0.1430006E+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 = 839.59919925
-Hartree energ DENC = -2633.85645715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86382492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00075934
eigenvalues EBANDS = -272.51666566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.81547868 eV
energy without entropy = 365.81471934 energy(sigma->0) = 365.81522557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625910E+03 (-0.3496200E+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 = 839.59919925
-Hartree energ DENC = -2633.85645715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86382492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00229752
eigenvalues EBANDS = -635.10920866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22447386 eV
energy without entropy = 3.22217634 energy(sigma->0) = 3.22370802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9882529E+02 (-0.9847814E+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 = 839.59919925
-Hartree energ DENC = -2633.85645715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86382492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02298795
eigenvalues EBANDS = -733.95518710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60081415 eV
energy without entropy = -95.62380210 energy(sigma->0) = -95.60847680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4633021E+01 (-0.4621925E+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 = 839.59919925
-Hartree energ DENC = -2633.85645715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86382492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03122931
eigenvalues EBANDS = -738.59644928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23383497 eV
energy without entropy = -100.26506428 energy(sigma->0) = -100.24424474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9284359E-01 (-0.9279419E-01)
number of electron 49.9999900 magnetization
augmentation part 2.6720967 magnetization
Broyden mixing:
rms(total) = 0.22244E+01 rms(broyden)= 0.22234E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2633.85645715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86382492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03077748
eigenvalues EBANDS = -738.68884105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32667856 eV
energy without entropy = -100.35745605 energy(sigma->0) = -100.33693772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633698E+01 (-0.3095050E+01)
number of electron 49.9999915 magnetization
augmentation part 2.1090074 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2736.77045087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63741496
PAW double counting = 3109.50109835 -3047.91612195
entropy T*S EENTRO = 0.02409906
eigenvalues EBANDS = -632.40337033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69298034 eV
energy without entropy = -91.71707939 energy(sigma->0) = -91.70101335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8083067E+00 (-0.1826981E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0223566 magnetization
Broyden mixing:
rms(total) = 0.48403E+00 rms(broyden)= 0.48396E+00
rms(prec ) = 0.58898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1404 1.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2762.90532822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73228981
PAW double counting = 4739.22603332 -4677.75277572
entropy T*S EENTRO = 0.02188178
eigenvalues EBANDS = -607.44112503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88467360 eV
energy without entropy = -90.90655539 energy(sigma->0) = -90.89196753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757324E+00 (-0.5555147E-01)
number of electron 49.9999916 magnetization
augmentation part 2.0454465 magnetization
Broyden mixing:
rms(total) = 0.16674E+00 rms(broyden)= 0.16673E+00
rms(prec ) = 0.22576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2029 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2777.77656587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97410518
PAW double counting = 5460.47407833 -5399.00292961
entropy T*S EENTRO = 0.01966982
eigenvalues EBANDS = -593.43164948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50894117 eV
energy without entropy = -90.52861100 energy(sigma->0) = -90.51549778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8192979E-01 (-0.1323999E-01)
number of electron 49.9999916 magnetization
augmentation part 2.0487799 magnetization
Broyden mixing:
rms(total) = 0.42292E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.83214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
2.3906 1.1094 1.1094 1.5267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2793.53048550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99697013
PAW double counting = 5767.54385243 -5706.12856193
entropy T*S EENTRO = 0.01864341
eigenvalues EBANDS = -578.56178036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42701139 eV
energy without entropy = -90.44565479 energy(sigma->0) = -90.43322585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4512402E-02 (-0.4693133E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0376779 magnetization
Broyden mixing:
rms(total) = 0.32140E-01 rms(broyden)= 0.32125E-01
rms(prec ) = 0.53577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5510
2.2876 2.2876 0.9229 1.1283 1.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2802.24027043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37027297
PAW double counting = 5805.87599451 -5744.47587383
entropy T*S EENTRO = 0.01798192
eigenvalues EBANDS = -570.20495457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42249898 eV
energy without entropy = -90.44048090 energy(sigma->0) = -90.42849296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4072579E-02 (-0.7657198E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0410657 magnetization
Broyden mixing:
rms(total) = 0.12174E-01 rms(broyden)= 0.12172E-01
rms(prec ) = 0.30517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6621 1.9526 1.0054 1.2357 1.2253 1.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2802.87236509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30022117
PAW double counting = 5748.57913145 -5687.14384997
entropy T*S EENTRO = 0.01766601
eigenvalues EBANDS = -569.54172558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42657156 eV
energy without entropy = -90.44423757 energy(sigma->0) = -90.43246023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3427905E-02 (-0.6580038E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0449882 magnetization
Broyden mixing:
rms(total) = 0.13233E-01 rms(broyden)= 0.13224E-01
rms(prec ) = 0.23046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6019 2.6019 0.9521 1.1241 1.1241 1.0775 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2805.32167326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37772070
PAW double counting = 5750.94451081 -5689.49871770
entropy T*S EENTRO = 0.01726162
eigenvalues EBANDS = -567.18345207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42999947 eV
energy without entropy = -90.44726109 energy(sigma->0) = -90.43575334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2418331E-02 (-0.1636047E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0430007 magnetization
Broyden mixing:
rms(total) = 0.74745E-02 rms(broyden)= 0.74727E-02
rms(prec ) = 0.14488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6309
3.2430 2.5744 1.9282 0.9252 1.0862 1.0862 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2806.26656948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37461149
PAW double counting = 5735.96710871 -5674.52035679
entropy T*S EENTRO = 0.01718975
eigenvalues EBANDS = -566.23875192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43241780 eV
energy without entropy = -90.44960755 energy(sigma->0) = -90.43814772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3143514E-02 (-0.1456720E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0416043 magnetization
Broyden mixing:
rms(total) = 0.68092E-02 rms(broyden)= 0.68060E-02
rms(prec ) = 0.10043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
4.3469 2.4178 2.4178 1.1493 1.1493 1.0575 0.8829 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2807.68275832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40862288
PAW double counting = 5744.39510408 -5682.94843582
entropy T*S EENTRO = 0.01699863
eigenvalues EBANDS = -564.85944320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43556131 eV
energy without entropy = -90.45255994 energy(sigma->0) = -90.44122752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1636950E-02 (-0.3059941E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0407452 magnetization
Broyden mixing:
rms(total) = 0.54467E-02 rms(broyden)= 0.54459E-02
rms(prec ) = 0.77295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
4.8712 2.5020 2.5020 1.0651 1.0651 1.1720 1.1028 1.1028 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.19151115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42309096
PAW double counting = 5747.95724279 -5686.51274803
entropy T*S EENTRO = 0.01689257
eigenvalues EBANDS = -564.36451586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43719826 eV
energy without entropy = -90.45409083 energy(sigma->0) = -90.44282912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1374791E-02 (-0.1068253E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0429750 magnetization
Broyden mixing:
rms(total) = 0.38002E-02 rms(broyden)= 0.37942E-02
rms(prec ) = 0.53172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
5.9429 2.8739 2.5784 1.7928 1.0219 1.0219 1.1143 1.1143 0.9790 0.9790
0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.09701189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40762662
PAW double counting = 5741.73578042 -5680.28682898
entropy T*S EENTRO = 0.01688056
eigenvalues EBANDS = -564.44937023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43857305 eV
energy without entropy = -90.45545361 energy(sigma->0) = -90.44419990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8132100E-03 (-0.1406639E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0429375 magnetization
Broyden mixing:
rms(total) = 0.32959E-02 rms(broyden)= 0.32957E-02
rms(prec ) = 0.41149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8700
6.4635 3.0653 2.3318 2.3318 1.0292 1.0292 1.1338 1.1338 1.0216 1.0216
0.9976 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.14970416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40565718
PAW double counting = 5742.59613052 -5681.14793870
entropy T*S EENTRO = 0.01689646
eigenvalues EBANDS = -564.39477801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43938626 eV
energy without entropy = -90.45628272 energy(sigma->0) = -90.44501842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3213122E-03 (-0.8941858E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0428383 magnetization
Broyden mixing:
rms(total) = 0.17081E-02 rms(broyden)= 0.17074E-02
rms(prec ) = 0.21829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
6.9772 3.5548 2.4879 2.3443 1.7494 1.0605 1.0605 1.1352 1.1352 1.0054
1.0054 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.09889053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40126252
PAW double counting = 5743.21479508 -5681.76586405
entropy T*S EENTRO = 0.01687545
eigenvalues EBANDS = -564.44223650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43970758 eV
energy without entropy = -90.45658303 energy(sigma->0) = -90.44533273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1727882E-03 (-0.8542145E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0420759 magnetization
Broyden mixing:
rms(total) = 0.94853E-03 rms(broyden)= 0.94678E-03
rms(prec ) = 0.11834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.2191 4.0307 2.6428 2.1413 1.8223 1.0475 1.0475 1.1130 1.1130 1.0983
1.0983 0.9792 0.8408 0.7836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.16847518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40631731
PAW double counting = 5747.14222212 -5685.69451229
entropy T*S EENTRO = 0.01686246
eigenvalues EBANDS = -564.37664523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43988036 eV
energy without entropy = -90.45674282 energy(sigma->0) = -90.44550118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2806221E-04 (-0.7285957E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0420871 magnetization
Broyden mixing:
rms(total) = 0.96008E-03 rms(broyden)= 0.95998E-03
rms(prec ) = 0.11622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.4125 4.0541 2.6124 2.1590 2.1590 1.0859 1.0859 1.1512 1.1512 1.1997
1.1997 0.9940 0.8935 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.15987378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40586177
PAW double counting = 5746.65461210 -5685.20689661
entropy T*S EENTRO = 0.01687370
eigenvalues EBANDS = -564.38483606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43990843 eV
energy without entropy = -90.45678213 energy(sigma->0) = -90.44553299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3852746E-04 (-0.7385457E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0421374 magnetization
Broyden mixing:
rms(total) = 0.67963E-03 rms(broyden)= 0.67955E-03
rms(prec ) = 0.85919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
7.5274 4.2900 2.6941 2.6941 2.0960 1.0804 1.0804 1.0748 1.0748 1.3176
1.1390 1.1390 0.9059 0.8884 0.8884 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.15164969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40572183
PAW double counting = 5745.40118275 -5683.95350921
entropy T*S EENTRO = 0.01688415
eigenvalues EBANDS = -564.39292723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43994695 eV
energy without entropy = -90.45683110 energy(sigma->0) = -90.44557500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9853317E-05 (-0.5125212E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0421374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.59919925
-Hartree energ DENC = -2808.13775090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40493706
PAW double counting = 5744.87232999 -5683.42444251
entropy T*S EENTRO = 0.01687540
eigenvalues EBANDS = -564.40625629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43995681 eV
energy without entropy = -90.45683220 energy(sigma->0) = -90.44558194
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.7547 3 -79.6624 4 -79.6161 5 -93.1028
6 -93.1324 7 -92.9577 8 -92.9067 9 -39.6414 10 -39.6444
11 -39.6763 12 -39.6580 13 -39.6154 14 -39.5647 15 -39.8106
16 -39.8412 17 -39.9628 18 -43.8774
E-fermi : -5.8131 XC(G=0): -2.6567 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0268 2.00000
3 -23.6927 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.683 -16.765 -0.037 -0.019 0.002 0.047 0.024 -0.002
-16.765 20.572 0.048 0.024 -0.002 -0.060 -0.031 0.003
-0.037 0.048 -10.247 0.015 -0.039 12.657 -0.021 0.052
-0.019 0.024 0.015 -10.257 0.065 -0.021 12.671 -0.087
0.002 -0.002 -0.039 0.065 -10.347 0.052 -0.087 12.791
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0.024 -0.031 -0.021 12.671 -0.087 0.028 -15.572 0.117
-0.002 0.003 0.052 -0.087 12.791 -0.069 0.117 -15.734
total augmentation occupancy for first ion, spin component: 1
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0.130 0.121 2.265 -0.030 0.078 0.276 -0.021 0.053
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-0.002 -0.001 0.053 -0.090 0.413 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -4.75474 872.14765 -27.79573 -49.06857 -66.94859 -602.58756
Hartree 721.86047 1324.36744 761.89805 -50.28032 -34.25871 -425.74672
E(xc) -204.13277 -203.62499 -204.42843 0.05504 -0.06693 -0.37773
Local -1290.60243 -2755.06944 -1327.99368 105.68498 96.72833 1012.03836
n-local 17.02853 16.51307 16.13052 0.38067 -0.69493 -0.26813
augment 6.83458 6.77102 8.13754 -0.47878 0.31919 0.68168
Kinetic 743.22238 728.61913 763.52337 -6.21382 4.88720 16.21655
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0109278 -2.7430639 -2.9953073 0.0792074 -0.0344459 -0.0435614
in kB -4.8240402 -4.3948747 -4.7990134 0.1269042 -0.0551885 -0.0697930
external PRESSURE = -4.6726428 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
-----------------------------------------------------------------------------------------------
-.275E+02 0.167E+03 0.563E+02 0.282E+02 -.182E+03 -.641E+02 -.698E+00 0.153E+02 0.785E+01 -.198E-03 -.530E-03 0.131E-03
-.545E+02 -.357E+02 0.142E+03 0.502E+02 0.303E+02 -.159E+03 0.426E+01 0.528E+01 0.169E+02 0.363E-03 -.806E-04 -.132E-02
0.132E+02 0.559E+02 -.131E+03 -.577E+00 -.579E+02 0.142E+03 -.126E+02 0.210E+01 -.102E+02 0.513E-04 -.191E-03 0.444E-03
0.103E+03 -.164E+03 0.234E+02 -.137E+03 0.174E+03 -.372E+02 0.341E+02 -.936E+01 0.137E+02 -.105E-02 0.799E-03 0.276E-03
0.108E+03 0.134E+03 0.107E+01 -.111E+03 -.137E+03 -.126E+01 0.289E+01 0.236E+01 0.179E+00 -.378E-03 -.280E-03 0.409E-03
-.157E+03 0.654E+02 0.156E+02 0.160E+03 -.665E+02 -.149E+02 -.369E+01 0.114E+01 -.733E+00 0.148E-04 0.109E-02 -.715E-03
0.831E+02 -.288E+02 -.143E+03 -.847E+02 0.302E+02 0.146E+03 0.154E+01 -.149E+01 -.258E+01 -.186E-03 0.833E-03 -.311E-03
-.196E+02 -.145E+03 0.395E+02 0.191E+02 0.148E+03 -.396E+02 0.501E+00 -.308E+01 0.810E-01 0.242E-03 -.104E-02 -.353E-03
0.877E+01 0.442E+02 -.234E+02 -.876E+01 -.470E+02 0.251E+02 -.380E-02 0.274E+01 -.166E+01 -.739E-04 -.145E-03 0.100E-03
0.441E+02 0.133E+02 0.277E+02 -.466E+02 -.131E+02 -.297E+02 0.248E+01 -.167E+00 0.196E+01 -.106E-03 -.446E-04 0.455E-04
-.323E+02 0.302E+02 0.310E+02 0.338E+02 -.320E+02 -.332E+02 -.150E+01 0.188E+01 0.216E+01 0.700E-04 -.584E-04 -.149E-03
-.417E+02 -.310E+00 -.308E+02 0.435E+02 0.965E+00 0.333E+02 -.183E+01 -.640E+00 -.248E+01 0.110E-03 0.412E-04 0.115E-03
0.482E+02 0.175E+01 -.188E+02 -.514E+02 -.215E+01 0.191E+02 0.316E+01 0.396E+00 -.392E+00 -.911E-04 0.487E-04 0.324E-04
-.105E+02 -.121E+02 -.462E+02 0.120E+02 0.127E+02 0.489E+02 -.147E+01 -.584E+00 -.273E+01 0.149E-04 0.809E-04 0.978E-04
0.291E+02 -.237E+02 0.232E+02 -.320E+02 0.245E+02 -.242E+02 0.290E+01 -.801E+00 0.958E+00 -.504E-04 0.320E-04 -.772E-04
-.274E+02 -.270E+02 0.249E+02 0.295E+02 0.284E+02 -.267E+02 -.215E+01 -.142E+01 0.180E+01 0.604E-04 0.411E-04 -.115E-03
-.177E+02 -.285E+02 -.249E+02 0.182E+02 0.294E+02 0.277E+02 -.439E+00 -.912E+00 -.279E+01 0.226E-04 0.773E-04 0.109E-03
-.705E+02 -.563E+02 0.107E+02 0.778E+02 0.597E+02 -.123E+02 -.730E+01 -.337E+01 0.163E+01 -.696E-03 -.163E-03 0.189E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.942E+01 -.237E+02 0.284E-13 0.284E-13 0.746E-13 0.202E+02 0.941E+01 0.237E+02 -.188E-02 0.507E-03 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64340 2.55325 4.77331 -0.005760 0.004968 -0.001231
5.56493 4.76919 3.52056 0.008336 -0.066696 -0.005116
3.24292 3.75441 6.74239 -0.000844 0.035112 0.030286
2.68507 6.39450 6.27476 0.075219 0.078421 -0.055792
3.27343 2.51186 5.67449 0.005617 -0.021855 -0.004780
5.97419 3.36449 4.26804 0.002822 0.020367 -0.011729
2.55639 5.13261 7.32910 0.001649 -0.077394 0.038431
5.38270 6.39984 3.61830 -0.017452 0.056559 -0.006092
3.27600 1.24046 6.44036 0.006246 -0.042791 0.016103
2.10568 2.59419 4.75617 -0.033631 0.014323 -0.019712
6.66281 2.50353 3.27726 0.010490 -0.009559 -0.025653
6.83952 3.67457 5.44041 0.006964 0.014553 0.023035
1.09554 4.94113 7.50843 -0.022430 -0.006262 -0.013856
3.25428 5.41300 8.61365 0.013450 0.018612 0.000351
4.01626 6.78067 3.16602 -0.011101 -0.015709 -0.012534
6.40267 7.07269 2.76653 0.020262 0.003742 0.014776
5.56053 6.85133 5.03975 -0.011998 0.008073 0.003249
3.56454 6.77344 6.10107 -0.047839 -0.014464 0.030263
-----------------------------------------------------------------------------------
total drift: 0.001015 -0.001220 0.013417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4399568066 eV
energy without entropy= -90.4568322045 energy(sigma->0) = -90.44558194
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.979 0.005 4.218
2 1.234 2.975 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.310 1.940
6 0.671 0.958 0.309 1.938
7 0.675 0.962 0.301 1.938
8 0.687 0.979 0.206 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.958
User time (sec): 159.138
System time (sec): 0.820
Elapsed time (sec): 160.110
Maximum memory used (kb): 885168.
Average memory used (kb): N/A
Minor page faults: 169505
Major page faults: 0
Voluntary context switches: 2108