iterations/neb0_image05_iter159_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 03:54:16
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 0.475 0.231 0.486- 5 1.65 6 1.66
2 0.535 0.495 0.477- 8 1.65 6 1.65
3 0.302 0.364 0.653- 7 1.64 5 1.65
4 0.237 0.585 0.514- 18 0.98 7 1.66
5 0.330 0.227 0.566- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.595 0.342 0.460- 12 1.51 11 1.51 2 1.65 1 1.66
7 0.259 0.521 0.665- 13 1.49 14 1.50 3 1.64 4 1.66
8 0.548 0.654 0.436- 16 1.48 17 1.49 15 1.51 2 1.65
9 0.336 0.115 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.649 0.317 0.321- 6 1.51
12 0.702 0.315 0.563- 6 1.51
13 0.132 0.529 0.743- 7 1.49
14 0.369 0.588 0.741- 7 1.50
15 0.449 0.741 0.510- 8 1.51
16 0.516 0.661 0.291- 8 1.48
17 0.682 0.706 0.477- 8 1.49
18 0.267 0.677 0.505- 4 0.98
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)
0.474890580 0.231071510 0.485527890
0.535163720 0.495102400 0.476647010
0.302271810 0.363552380 0.653199570
0.236885650 0.584713070 0.513684370
0.330361500 0.226944740 0.565883590
0.595138060 0.341945780 0.459524830
0.259201800 0.520814940 0.665351720
0.547917000 0.654249300 0.435655130
0.336416140 0.114728280 0.662266630
0.225388530 0.204083770 0.463240590
0.649260050 0.317425760 0.320534170
0.701747680 0.314821460 0.562886080
0.131596180 0.529212340 0.742569390
0.369040800 0.588466600 0.741011090
0.449394740 0.740616920 0.510159540
0.516197610 0.661373060 0.290809450
0.681863190 0.705903260 0.476666100
0.267351000 0.677492360 0.505440970
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)
0.47489058 0.23107151 0.48552789
0.53516372 0.49510240 0.47664701
0.30227181 0.36355238 0.65319957
0.23688565 0.58471307 0.51368437
0.33036150 0.22694474 0.56588359
0.59513806 0.34194578 0.45952483
0.25920180 0.52081494 0.66535172
0.54791700 0.65424930 0.43565513
0.33641614 0.11472828 0.66226663
0.22538853 0.20408377 0.46324059
0.64926005 0.31742576 0.32053417
0.70174768 0.31482146 0.56288608
0.13159618 0.52921234 0.74256939
0.36904080 0.58846660 0.74101109
0.44939474 0.74061692 0.51015954
0.51619761 0.66137306 0.29080945
0.68186319 0.70590326 0.47666610
0.26735100 0.67749236 0.50544097
position of ions in cartesian coordinates (Angst):
4.74890580 2.31071510 4.85527890
5.35163720 4.95102400 4.76647010
3.02271810 3.63552380 6.53199570
2.36885650 5.84713070 5.13684370
3.30361500 2.26944740 5.65883590
5.95138060 3.41945780 4.59524830
2.59201800 5.20814940 6.65351720
5.47917000 6.54249300 4.35655130
3.36416140 1.14728280 6.62266630
2.25388530 2.04083770 4.63240590
6.49260050 3.17425760 3.20534170
7.01747680 3.14821460 5.62886080
1.31596180 5.29212340 7.42569390
3.69040800 5.88466600 7.41011090
4.49394740 7.40616920 5.10159540
5.16197610 6.61373060 2.90809450
6.81863190 7.05903260 4.76666100
2.67351000 6.77492360 5.05440970
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1340
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3662663E+03 (-0.1431206E+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 = 1014.84238943
-Hartree energ DENC = -2811.36886479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98110245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00345972
eigenvalues EBANDS = -269.90967213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.26631324 eV
energy without entropy = 366.26977296 energy(sigma->0) = 366.26746648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3646073E+03 (-0.3513978E+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 = 1014.84238943
-Hartree energ DENC = -2811.36886479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98110245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01293878
eigenvalues EBANDS = -634.53335276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.65903110 eV
energy without entropy = 1.64609232 energy(sigma->0) = 1.65471818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9698397E+02 (-0.9664556E+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 = 1014.84238943
-Hartree energ DENC = -2811.36886479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98110245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01559024
eigenvalues EBANDS = -731.51997690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32494157 eV
energy without entropy = -95.34053182 energy(sigma->0) = -95.33013832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4417410E+01 (-0.4407255E+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 = 1014.84238943
-Hartree energ DENC = -2811.36886479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98110245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02017613
eigenvalues EBANDS = -735.94197245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.74235123 eV
energy without entropy = -99.76252737 energy(sigma->0) = -99.74907661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8826027E-01 (-0.8822516E-01)
number of electron 49.9999844 magnetization
augmentation part 2.6569997 magnetization
Broyden mixing:
rms(total) = 0.21943E+01 rms(broyden)= 0.21932E+01
rms(prec ) = 0.27013E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2811.36886479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98110245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01986159
eigenvalues EBANDS = -736.02991818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83061151 eV
energy without entropy = -99.85047310 energy(sigma->0) = -99.83723204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8398374E+01 (-0.3030024E+01)
number of electron 49.9999871 magnetization
augmentation part 2.0962430 magnetization
Broyden mixing:
rms(total) = 0.11540E+01 rms(broyden)= 0.11536E+01
rms(prec ) = 0.12865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2912.60151308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61688776
PAW double counting = 3072.28611976 -3010.65575610
entropy T*S EENTRO = 0.02573031
eigenvalues EBANDS = -631.58124717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43223789 eV
energy without entropy = -91.45796820 energy(sigma->0) = -91.44081466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7820309E+00 (-0.1778189E+00)
number of electron 49.9999874 magnetization
augmentation part 2.0108808 magnetization
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47925E+00
rms(prec ) = 0.58640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1396 1.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2938.15041619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63760712
PAW double counting = 4646.53453496 -4584.99805061
entropy T*S EENTRO = 0.02526917
eigenvalues EBANDS = -607.17669206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65020699 eV
energy without entropy = -90.67547616 energy(sigma->0) = -90.65863005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3744253E+00 (-0.5421151E-01)
number of electron 49.9999872 magnetization
augmentation part 2.0348179 magnetization
Broyden mixing:
rms(total) = 0.16746E+00 rms(broyden)= 0.16745E+00
rms(prec ) = 0.23051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1992 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2953.16541702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84090287
PAW double counting = 5330.39178760 -5268.85365219
entropy T*S EENTRO = 0.02522574
eigenvalues EBANDS = -592.99216935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27578173 eV
energy without entropy = -90.30100747 energy(sigma->0) = -90.28419031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8961458E-01 (-0.1286942E-01)
number of electron 49.9999871 magnetization
augmentation part 2.0375054 magnetization
Broyden mixing:
rms(total) = 0.43101E-01 rms(broyden)= 0.43080E-01
rms(prec ) = 0.88269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
2.4013 1.1033 1.1033 1.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2969.48727884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85896434
PAW double counting = 5626.00697015 -5564.52677885
entropy T*S EENTRO = 0.02528234
eigenvalues EBANDS = -577.54086691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18616714 eV
energy without entropy = -90.21144949 energy(sigma->0) = -90.19459459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8128728E-02 (-0.5229098E-02)
number of electron 49.9999872 magnetization
augmentation part 2.0264251 magnetization
Broyden mixing:
rms(total) = 0.34008E-01 rms(broyden)= 0.33991E-01
rms(prec ) = 0.57425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
2.2098 2.2098 0.9149 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2978.80921441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23787977
PAW double counting = 5662.36874982 -5600.90373763
entropy T*S EENTRO = 0.02528701
eigenvalues EBANDS = -568.57454361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17803842 eV
energy without entropy = -90.20332543 energy(sigma->0) = -90.18646742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3334711E-02 (-0.7754693E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0292206 magnetization
Broyden mixing:
rms(total) = 0.13775E-01 rms(broyden)= 0.13764E-01
rms(prec ) = 0.34984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.5214 2.2261 0.9858 0.9858 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2979.41855127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16194396
PAW double counting = 5603.75380069 -5542.25429528
entropy T*S EENTRO = 0.02540418
eigenvalues EBANDS = -567.92721602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18137313 eV
energy without entropy = -90.20677731 energy(sigma->0) = -90.18984119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2177708E-02 (-0.5742856E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0332683 magnetization
Broyden mixing:
rms(total) = 0.12232E-01 rms(broyden)= 0.12225E-01
rms(prec ) = 0.25327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
2.6327 2.6327 1.0545 1.0800 1.0800 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2981.68353377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21913425
PAW double counting = 5599.50931102 -5537.99690577
entropy T*S EENTRO = 0.02533687
eigenvalues EBANDS = -565.73443406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18355083 eV
energy without entropy = -90.20888770 energy(sigma->0) = -90.19199646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 761
total energy-change (2. order) :-0.2476870E-02 (-0.1100074E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0324238 magnetization
Broyden mixing:
rms(total) = 0.84476E-02 rms(broyden)= 0.84471E-02
rms(prec ) = 0.16584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
3.7553 2.3098 2.3098 0.9760 1.0463 1.0463 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2983.43055554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24851460
PAW double counting = 5591.12096400 -5529.60464456
entropy T*S EENTRO = 0.02534209
eigenvalues EBANDS = -564.02318892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18602770 eV
energy without entropy = -90.21136979 energy(sigma->0) = -90.19447507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.4006542E-02 (-0.2202807E-03)
number of electron 49.9999872 magnetization
augmentation part 2.0292880 magnetization
Broyden mixing:
rms(total) = 0.65771E-02 rms(broyden)= 0.65724E-02
rms(prec ) = 0.10092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
4.3209 2.4338 2.4338 0.9168 0.9168 1.1077 1.1077 1.0643 0.8364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.38899198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29623709
PAW double counting = 5604.74592234 -5543.23188714
entropy T*S EENTRO = 0.02534797
eigenvalues EBANDS = -562.11420314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19003425 eV
energy without entropy = -90.21538221 energy(sigma->0) = -90.19848357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2334222E-02 (-0.3478984E-04)
number of electron 49.9999872 magnetization
augmentation part 2.0299856 magnetization
Broyden mixing:
rms(total) = 0.34472E-02 rms(broyden)= 0.34461E-02
rms(prec ) = 0.56570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7980
5.2433 2.6554 2.6554 1.4544 1.0372 1.0372 1.0476 1.0476 0.9009 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.53435202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28505894
PAW double counting = 5598.61696560 -5537.10114484
entropy T*S EENTRO = 0.02532042
eigenvalues EBANDS = -561.96175720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19236847 eV
energy without entropy = -90.21768889 energy(sigma->0) = -90.20080861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1941790E-02 (-0.6199684E-04)
number of electron 49.9999872 magnetization
augmentation part 2.0313903 magnetization
Broyden mixing:
rms(total) = 0.37106E-02 rms(broyden)= 0.37073E-02
rms(prec ) = 0.49581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
5.8970 2.8407 2.3790 1.7879 0.9192 0.9794 0.9794 1.0026 1.0026 0.9452
0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.60859563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27657805
PAW double counting = 5595.07936015 -5533.56203843
entropy T*S EENTRO = 0.02531813
eigenvalues EBANDS = -561.88247315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19431026 eV
energy without entropy = -90.21962839 energy(sigma->0) = -90.20274963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3171548E-03 (-0.6578029E-05)
number of electron 49.9999872 magnetization
augmentation part 2.0313973 magnetization
Broyden mixing:
rms(total) = 0.25801E-02 rms(broyden)= 0.25798E-02
rms(prec ) = 0.34585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7707
6.2411 2.8885 2.2730 2.0304 1.0883 1.0883 1.0001 0.8431 0.9302 0.9302
0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.55586729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27218387
PAW double counting = 5594.08414269 -5532.56680951
entropy T*S EENTRO = 0.02532142
eigenvalues EBANDS = -561.93113921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19462741 eV
energy without entropy = -90.21994883 energy(sigma->0) = -90.20306789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4697914E-03 (-0.8326259E-05)
number of electron 49.9999872 magnetization
augmentation part 2.0310841 magnetization
Broyden mixing:
rms(total) = 0.88528E-03 rms(broyden)= 0.88383E-03
rms(prec ) = 0.14607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.0570 3.5587 2.5544 2.2421 1.5296 0.9832 0.9832 1.0255 1.0255 0.9259
0.8896 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.56581214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27196834
PAW double counting = 5596.13430454 -5534.61707743
entropy T*S EENTRO = 0.02532371
eigenvalues EBANDS = -561.92134486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19509721 eV
energy without entropy = -90.22042092 energy(sigma->0) = -90.20353844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3727804E-03 (-0.4145611E-05)
number of electron 49.9999872 magnetization
augmentation part 2.0308422 magnetization
Broyden mixing:
rms(total) = 0.49705E-03 rms(broyden)= 0.49652E-03
rms(prec ) = 0.71357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8965
7.2931 3.8177 2.4810 2.4810 1.6373 0.9895 0.9895 0.8901 0.9868 0.9868
0.9700 0.9700 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.60302588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27365484
PAW double counting = 5598.25380645 -5536.73711746
entropy T*S EENTRO = 0.02532583
eigenvalues EBANDS = -561.88565438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19546999 eV
energy without entropy = -90.22079581 energy(sigma->0) = -90.20391193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8443333E-04 (-0.5381927E-06)
number of electron 49.9999872 magnetization
augmentation part 2.0307770 magnetization
Broyden mixing:
rms(total) = 0.36044E-03 rms(broyden)= 0.36038E-03
rms(prec ) = 0.48214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9785
7.6542 4.4401 2.6823 2.6823 1.8620 1.4655 1.0064 1.0064 0.9536 0.9536
1.0620 1.0620 0.9785 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.59240262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27334835
PAW double counting = 5597.77367647 -5536.25701818
entropy T*S EENTRO = 0.02532397
eigenvalues EBANDS = -561.89602304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19555442 eV
energy without entropy = -90.22087839 energy(sigma->0) = -90.20399574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5066852E-04 (-0.8589905E-06)
number of electron 49.9999872 magnetization
augmentation part 2.0307682 magnetization
Broyden mixing:
rms(total) = 0.20518E-03 rms(broyden)= 0.20500E-03
rms(prec ) = 0.26859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.7172 4.5501 2.7177 2.5172 1.9489 1.0110 1.0110 1.2662 0.9666 0.9666
1.0403 1.0403 1.0125 1.0125 0.8404 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.58281778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27313149
PAW double counting = 5597.07914979 -5535.56245609
entropy T*S EENTRO = 0.02532315
eigenvalues EBANDS = -561.90547628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19560509 eV
energy without entropy = -90.22092824 energy(sigma->0) = -90.20404614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1499350E-05 (-0.9718450E-07)
number of electron 49.9999872 magnetization
augmentation part 2.0307682 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1014.84238943
-Hartree energ DENC = -2985.58554740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27325058
PAW double counting = 5597.13283118 -5535.61614324
entropy T*S EENTRO = 0.02532342
eigenvalues EBANDS = -561.90286175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19560659 eV
energy without entropy = -90.22093001 energy(sigma->0) = -90.20404773
--------------------------------------------------------------------------------------------------------
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 -79.5921 2 -79.7764 3 -79.6336 4 -79.5503 5 -93.0947
6 -93.2233 7 -92.9187 8 -92.9702 9 -39.6474 10 -39.6763
11 -39.6100 12 -39.5335 13 -39.3769 14 -39.4824 15 -39.9968
16 -39.8955 17 -39.8730 18 -43.7921
E-fermi : -5.6629 XC(G=0): -2.6253 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9429 2.00000
3 -23.6498 2.00000
4 -23.3017 2.00000
5 -13.9660 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.739 20.538 0.063 0.032 -0.014 -0.079 -0.040 0.018
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total augmentation occupancy for first ion, spin component: 1
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-0.016 -0.007 0.063 -0.069 0.399 0.018 -0.019 0.073
------------------------ 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 361.17553 1190.55461 -536.88984 -54.92918 -104.22481 -481.74537
Hartree 1100.54796 1553.39772 331.63330 -51.73845 -74.38116 -345.19656
E(xc) -204.05051 -203.02116 -204.33047 0.09353 -0.05059 -0.31499
Local -2054.70839 -3280.28647 -391.31338 111.00985 175.06491 817.14715
n-local 15.84512 16.42740 16.99418 -0.23557 -0.22516 0.85451
augment 8.04452 5.49746 8.01664 -0.28823 0.17725 0.27804
Kinetic 762.49064 705.58338 764.35080 -3.04239 2.43597 8.60536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1220697 -4.3140052 -4.0057108 0.8695601 -1.2035882 -0.3718654
in kB -5.0021092 -6.9118013 -6.4178590 1.3931895 -1.9283618 -0.5957943
external PRESSURE = -6.1105899 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
-----------------------------------------------------------------------------------------------
-.598E+02 0.195E+03 0.801E+02 0.643E+02 -.215E+03 -.903E+02 -.456E+01 0.206E+02 0.103E+02 0.106E-03 -.113E-02 -.183E-03
-.835E+02 -.637E+02 0.194E+02 0.695E+02 0.615E+02 -.855E+01 0.143E+02 0.187E+01 -.107E+02 -.308E-03 0.318E-03 0.322E-03
0.737E+02 0.705E+02 -.168E+03 -.704E+02 -.752E+02 0.184E+03 -.338E+01 0.427E+01 -.154E+02 0.147E-03 -.331E-03 0.115E-02
0.157E+03 -.881E+02 0.117E+03 -.173E+03 0.641E+02 -.142E+03 0.162E+02 0.244E+02 0.255E+02 0.114E-03 -.232E-04 -.169E-03
0.981E+02 0.151E+03 -.872E+01 -.100E+03 -.154E+03 0.856E+01 0.226E+01 0.336E+01 0.189E+00 0.275E-04 0.465E-03 0.675E-03
-.168E+03 0.534E+02 0.551E+02 0.172E+03 -.551E+02 -.556E+02 -.349E+01 0.144E+01 0.533E+00 -.592E-04 -.130E-03 0.469E-04
0.698E+02 -.840E+02 -.149E+03 -.702E+02 0.864E+02 0.152E+03 0.301E+00 -.237E+01 -.252E+01 0.296E-03 -.902E-03 0.237E-03
-.598E+02 -.149E+03 0.570E+02 0.607E+02 0.152E+03 -.587E+02 -.946E+00 -.271E+01 0.176E+01 -.636E-04 0.209E-03 0.227E-04
0.659E+01 0.419E+02 -.313E+02 -.646E+01 -.444E+02 0.335E+02 -.141E+00 0.243E+01 -.210E+01 0.190E-04 -.100E-03 0.121E-03
0.398E+02 0.228E+02 0.304E+02 -.422E+02 -.232E+02 -.326E+02 0.222E+01 0.500E+00 0.222E+01 0.136E-06 -.235E-04 -.158E-04
-.284E+02 0.130E+02 0.446E+02 0.294E+02 -.133E+02 -.471E+02 -.110E+01 0.542E+00 0.280E+01 0.570E-04 -.836E-04 -.112E-03
-.439E+02 0.136E+02 -.251E+02 0.459E+02 -.139E+02 0.270E+02 -.214E+01 0.592E+00 -.209E+01 0.703E-04 -.278E-04 0.747E-04
0.408E+02 -.960E+01 -.345E+02 -.435E+02 0.972E+01 0.361E+02 0.267E+01 -.187E+00 -.162E+01 -.398E-04 -.403E-04 0.123E-03
-.199E+02 -.281E+02 -.431E+02 0.221E+02 0.296E+02 0.445E+02 -.229E+01 -.134E+01 -.161E+01 0.383E-04 0.488E-04 0.880E-04
0.440E+01 -.403E+02 -.984E+01 -.610E+01 0.419E+02 0.113E+02 0.180E+01 -.178E+01 -.148E+01 -.366E-04 0.169E-03 0.498E-04
-.438E+00 -.173E+02 0.463E+02 -.121E+00 0.176E+02 -.495E+02 0.725E+00 -.912E-01 0.308E+01 -.961E-06 0.103E-03 -.898E-04
-.378E+02 -.253E+02 -.478E+01 0.406E+02 0.264E+02 0.546E+01 -.277E+01 -.108E+01 -.910E+00 -.428E-04 0.562E-04 -.135E-04
-.558E+01 -.983E+02 0.167E+02 0.789E+01 0.105E+03 -.177E+02 -.241E+01 -.756E+01 0.900E+00 0.103E-03 0.108E-03 0.268E-04
-----------------------------------------------------------------------------------------------
-.172E+02 -.429E+02 -.881E+01 -.560E-13 0.142E-13 -.355E-13 0.172E+02 0.429E+02 0.880E+01 0.427E-03 -.132E-02 0.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74891 2.31072 4.85528 -0.013821 0.477571 0.062273
5.35164 4.95102 4.76647 0.273724 -0.348538 0.128481
3.02272 3.63552 6.53200 -0.096369 -0.477547 -0.301160
2.36886 5.84713 5.13684 -0.014317 0.338535 0.183337
3.30362 2.26945 5.65884 0.166589 0.116591 0.028844
5.95138 3.41946 4.59525 0.109799 -0.305587 0.053363
2.59202 5.20815 6.65352 -0.060384 0.057582 0.256065
5.47917 6.54249 4.35655 -0.069112 -0.030364 0.113180
3.36416 1.14728 6.62267 -0.007081 -0.100141 0.085167
2.25389 2.04084 4.63241 -0.118579 0.077508 0.008261
6.49260 3.17426 3.20534 -0.184062 0.191664 0.315509
7.01748 3.14821 5.62886 -0.200259 0.224122 -0.219313
1.31596 5.29212 7.42569 0.056217 -0.066232 -0.073416
3.69041 5.88467 7.41011 -0.060019 0.123565 -0.129300
4.49395 7.40617 5.10160 0.100979 -0.183664 -0.057587
5.16198 6.61373 2.90809 0.166748 0.249207 -0.128820
6.81863 7.05903 4.76666 0.043878 -0.008975 -0.229189
2.67351 6.77492 5.05441 -0.093930 -0.335297 -0.095694
-----------------------------------------------------------------------------------
total drift: -0.002762 -0.002287 -0.010536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1956065866 eV
energy without entropy= -90.2209300073 energy(sigma->0) = -90.20404773
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.958 0.005 4.203
2 1.233 2.970 0.005 4.208
3 1.233 2.980 0.005 4.218
4 1.248 2.937 0.011 4.195
5 0.672 0.953 0.302 1.926
6 0.668 0.935 0.292 1.895
7 0.673 0.960 0.300 1.934
8 0.687 0.972 0.204 1.863
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.68 1.12 25.96
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.683
User time (sec): 159.863
System time (sec): 0.820
Elapsed time (sec): 160.877
Maximum memory used (kb): 889744.
Average memory used (kb): N/A
Minor page faults: 148605
Major page faults: 0
Voluntary context switches: 2632