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 2024.08.20 00:43:08
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.405 0.465 0.488- 3 1.66 2 1.68 5 1.87 7 1.99
2 0.480 0.498 0.525- 4 1.44 1 1.68
3 0.398 0.361 0.524- 6 1.43 1 1.66
4 0.541 0.453 0.503- 10 1.10 8 1.10 9 1.10 2 1.44
5 0.338 0.537 0.540- 13 1.09 11 1.11 12 1.11 1 1.87
6 0.371 0.309 0.595- 16 1.10 14 1.10 15 1.12 3 1.43
7 0.399 0.479 0.356- 18 1.12 19 1.12 17 1.13 1 1.99
8 0.535 0.381 0.504- 4 1.10
9 0.558 0.475 0.437- 4 1.10
10 0.579 0.471 0.553- 4 1.10
11 0.294 0.533 0.495- 5 1.11
12 0.321 0.515 0.607- 5 1.11
13 0.354 0.606 0.544- 5 1.09
14 0.367 0.239 0.574- 6 1.10
15 0.402 0.310 0.657- 6 1.12
16 0.320 0.331 0.615- 6 1.10
17 0.412 0.546 0.326- 7 1.13
18 0.431 0.432 0.316- 7 1.12
19 0.347 0.468 0.334- 7 1.12
20 0.510 0.626 0.426-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.404648750 0.465313120 0.487963550
0.480203420 0.498409930 0.525037880
0.398361680 0.360681820 0.523604540
0.541333940 0.453135470 0.503212870
0.338434950 0.536585290 0.540039920
0.370638670 0.309446770 0.595230570
0.399347980 0.478641840 0.356224160
0.534975530 0.380568320 0.503869930
0.558443090 0.474866270 0.437268460
0.579204000 0.471217320 0.552785740
0.294177130 0.532794150 0.495375620
0.321106930 0.514523580 0.606963270
0.353526490 0.605986570 0.544466130
0.367279140 0.239164040 0.573678430
0.401559060 0.309645180 0.657106580
0.319955210 0.330785550 0.615237050
0.411679250 0.545584280 0.326146420
0.430629630 0.432077900 0.315695330
0.346548340 0.467911000 0.333804510
0.509866420 0.625514240 0.426485940
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 33
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.76E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.40464875 0.46531312 0.48796355
0.48020342 0.49840993 0.52503788
0.39836168 0.36068182 0.52360454
0.54133394 0.45313547 0.50321287
0.33843495 0.53658529 0.54003992
0.37063867 0.30944677 0.59523057
0.39934798 0.47864184 0.35622416
0.53497553 0.38056832 0.50386993
0.55844309 0.47486627 0.43726846
0.57920400 0.47121732 0.55278574
0.29417713 0.53279415 0.49537562
0.32110693 0.51452358 0.60696327
0.35352649 0.60598657 0.54446613
0.36727914 0.23916404 0.57367843
0.40155906 0.30964518 0.65710658
0.31995521 0.33078555 0.61523705
0.41167925 0.54558428 0.32614642
0.43062963 0.43207790 0.31569533
0.34654834 0.46791100 0.33380451
0.50986642 0.62551424 0.42648594
position of ions in cartesian coordinates (Angst):
8.09297500 6.97969680 7.31945325
9.60406840 7.47614895 7.87556820
7.96723360 5.41022730 7.85406810
10.82667880 6.79703205 7.54819305
6.76869900 8.04877935 8.10059880
7.41277340 4.64170155 8.92845855
7.98695960 7.17962760 5.34336240
10.69951060 5.70852480 7.55804895
11.16886180 7.12299405 6.55902690
11.58408000 7.06825980 8.29178610
5.88354260 7.99191225 7.43063430
6.42213860 7.71785370 9.10444905
7.07052980 9.08979855 8.16699195
7.34558280 3.58746060 8.60517645
8.03118120 4.64467770 9.85659870
6.39910420 4.96178325 9.22855575
8.23358500 8.18376420 4.89219630
8.61259260 6.48116850 4.73542995
6.93096680 7.01866500 5.00706765
10.19732840 9.38271360 6.39728910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 254116. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 1511 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3465153E+03 (-0.9537298E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -3868.31186234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.79872497
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.02755713
eigenvalues EBANDS = -278.04076497
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.51532321 eV
energy without entropy = 346.48776608 energy(sigma->0) = 346.50613750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2661270E+03 (-0.2554489E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -3868.31186234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.79872497
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03056710
eigenvalues EBANDS = -544.10965658
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.38830738 eV
energy without entropy = 80.41887448 energy(sigma->0) = 80.39849641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1679615E+03 (-0.1669051E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -3868.31186234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.79872497
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -712.04526587
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.57315377 eV
energy without entropy = -87.51673481 energy(sigma->0) = -87.55434745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2459551E+02 (-0.2454196E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -3868.31186234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.79872497
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -736.64077632
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.16866423 eV
energy without entropy = -112.11224527 energy(sigma->0) = -112.14985791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6925176E+00 (-0.6916524E+00)
number of electron 45.0000000 magnetization
augmentation part 2.1076374 magnetization
Broyden mixing:
rms(total) = 0.18748E+01 rms(broyden)= 0.18731E+01
rms(prec ) = 0.20477E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -3868.31186234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.79872497
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -737.33329391
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.86118182 eV
energy without entropy = -112.80476286 energy(sigma->0) = -112.84237550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.9935796E+01 (-0.2514292E+01)
number of electron 44.9999998 magnetization
augmentation part 1.8048495 magnetization
Broyden mixing:
rms(total) = 0.91647E+00 rms(broyden)= 0.91623E+00
rms(prec ) = 0.97262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
1.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -3963.70008267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.17657299
PAW double counting = 2038.62874257 -2028.06475267
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -636.34820922
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.92538560 eV
energy without entropy = -102.86896664 energy(sigma->0) = -102.90657928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1391208E+01 (-0.3675767E+00)
number of electron 44.9999998 magnetization
augmentation part 1.7461269 magnetization
Broyden mixing:
rms(total) = 0.44520E+00 rms(broyden)= 0.44509E+00
rms(prec ) = 0.47186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
1.3063 1.7314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4009.02056648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.88028233
PAW double counting = 2900.94641644 -2890.55957425
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -592.16307929
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.53417785 eV
energy without entropy = -101.47775889 energy(sigma->0) = -101.51537153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3990200E+00 (-0.5432804E-01)
number of electron 44.9999999 magnetization
augmentation part 1.7678530 magnetization
Broyden mixing:
rms(total) = 0.11863E+00 rms(broyden)= 0.11860E+00
rms(prec ) = 0.14024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.2875 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4031.11717274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.27940439
PAW double counting = 3388.00001927 -3377.57720869
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -571.10254353
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13515790 eV
energy without entropy = -101.07873894 energy(sigma->0) = -101.11635158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.8263043E-01 (-0.1410872E-01)
number of electron 44.9999999 magnetization
augmentation part 1.7478660 magnetization
Broyden mixing:
rms(total) = 0.47547E-01 rms(broyden)= 0.47479E-01
rms(prec ) = 0.65669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
2.2307 1.4655 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4046.22870291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.04065165
PAW double counting = 3546.06851972 -3535.68116333
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -556.63417601
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05252747 eV
energy without entropy = -100.99610851 energy(sigma->0) = -101.03372115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1269043E-01 (-0.2037280E-02)
number of electron 44.9999999 magnetization
augmentation part 1.7515006 magnetization
Broyden mixing:
rms(total) = 0.26023E-01 rms(broyden)= 0.26015E-01
rms(prec ) = 0.44834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
2.0287 2.0287 1.0710 1.0710 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4049.08116534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.09771665
PAW double counting = 3533.41102304 -3522.99961430
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -553.85014049
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03983704 eV
energy without entropy = -100.98341808 energy(sigma->0) = -101.02103072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1024814E-01 (-0.7159223E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7520342 magnetization
Broyden mixing:
rms(total) = 0.15588E-01 rms(broyden)= 0.15583E-01
rms(prec ) = 0.30680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
2.6083 2.6083 1.1598 1.1598 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4054.60186835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22365315
PAW double counting = 3524.22308509 -3513.80016864
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -548.45663356
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02958890 eV
energy without entropy = -100.97316995 energy(sigma->0) = -101.01078259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.5531377E-02 (-0.9663080E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7492837 magnetization
Broyden mixing:
rms(total) = 0.90188E-02 rms(broyden)= 0.90123E-02
rms(prec ) = 0.17289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6033
3.1216 2.4772 1.3621 1.3621 1.0228 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4061.76540480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.36437486
PAW double counting = 3509.00755579 -3498.57934043
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -541.43358635
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02405753 eV
energy without entropy = -100.96763857 energy(sigma->0) = -101.00525121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2448127E-02 (-0.2390352E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7493750 magnetization
Broyden mixing:
rms(total) = 0.58876E-02 rms(broyden)= 0.58862E-02
rms(prec ) = 0.11131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
4.2316 2.5106 2.1106 1.2285 1.0681 1.0681 0.9444 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4064.85242586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40271472
PAW double counting = 3507.78781654 -3497.35689731
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.39005715
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02650566 eV
energy without entropy = -100.97008670 energy(sigma->0) = -101.00769934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.6638913E-02 (-0.1502803E-03)
number of electron 44.9999999 magnetization
augmentation part 1.7494287 magnetization
Broyden mixing:
rms(total) = 0.44598E-02 rms(broyden)= 0.44581E-02
rms(prec ) = 0.68117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
4.6655 2.4790 2.1200 1.5401 1.1179 1.1179 0.9866 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4067.34628280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41569075
PAW double counting = 3506.00491711 -3495.57251351
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.91729951
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03314457 eV
energy without entropy = -100.97672561 energy(sigma->0) = -101.01433825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.5367017E-02 (-0.7014129E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7486099 magnetization
Broyden mixing:
rms(total) = 0.22882E-02 rms(broyden)= 0.22852E-02
rms(prec ) = 0.41675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
5.8867 2.9011 2.3139 1.6270 1.1392 1.1392 0.9312 0.9312 1.0879 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4067.98145914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.41580344
PAW double counting = 3506.97532378 -3496.54263423
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.28788883
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03851159 eV
energy without entropy = -100.98209263 energy(sigma->0) = -101.01970527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.4530892E-02 (-0.3783512E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7488102 magnetization
Broyden mixing:
rms(total) = 0.19859E-02 rms(broyden)= 0.19856E-02
rms(prec ) = 0.29143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
6.3570 3.1148 2.3551 1.7203 1.1807 1.1807 1.2682 1.0971 0.9088 0.9715
0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.42049143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40835673
PAW double counting = 3507.19714477 -3496.76337616
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.84701978
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04304248 eV
energy without entropy = -100.98662352 energy(sigma->0) = -101.02423616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.2826639E-02 (-0.2923426E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7488847 magnetization
Broyden mixing:
rms(total) = 0.10697E-02 rms(broyden)= 0.10686E-02
rms(prec ) = 0.16612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.4097 3.8544 2.3880 2.3880 1.3322 1.3322 1.0522 1.0522 0.9425 0.9425
0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.56825321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40481796
PAW double counting = 3507.97974359 -3497.54648745
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.69803340
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04586912 eV
energy without entropy = -100.98945016 energy(sigma->0) = -101.02706280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1651305E-02 (-0.1552470E-04)
number of electron 44.9999999 magnetization
augmentation part 1.7489423 magnetization
Broyden mixing:
rms(total) = 0.95171E-03 rms(broyden)= 0.95152E-03
rms(prec ) = 0.12004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0722
7.6273 4.2586 2.5200 2.4080 1.7173 1.1515 1.1515 1.1672 1.1672 0.9571
0.9571 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.58317363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39962381
PAW double counting = 3507.77320235 -3497.33968971
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.67982665
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04752042 eV
energy without entropy = -100.99110146 energy(sigma->0) = -101.02871410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5623274E-03 (-0.5146020E-05)
number of electron 44.9999999 magnetization
augmentation part 1.7488650 magnetization
Broyden mixing:
rms(total) = 0.49662E-03 rms(broyden)= 0.49555E-03
rms(prec ) = 0.66889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1343
8.1040 4.8675 2.6761 2.6761 1.9641 1.1008 1.1008 1.2828 1.2828 0.9471
0.9471 1.1071 0.9117 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.63342251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.40056139
PAW double counting = 3507.71212324 -3497.27861504
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.63107323
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04808275 eV
energy without entropy = -100.99166379 energy(sigma->0) = -101.02927643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.3210620E-03 (-0.1634240E-05)
number of electron 44.9999999 magnetization
augmentation part 1.7488511 magnetization
Broyden mixing:
rms(total) = 0.30866E-03 rms(broyden)= 0.30861E-03
rms(prec ) = 0.40193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1280
8.2635 5.2140 2.9586 2.4966 2.1664 1.5508 1.1030 1.1030 0.9483 0.9483
1.1363 1.1363 1.0109 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.62758308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39941712
PAW double counting = 3507.42125405 -3496.98792821
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.63590710
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04840381 eV
energy without entropy = -100.99198485 energy(sigma->0) = -101.02959749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1029199E-03 (-0.4560804E-06)
number of electron 44.9999999 magnetization
augmentation part 1.7488281 magnetization
Broyden mixing:
rms(total) = 0.17388E-03 rms(broyden)= 0.17369E-03
rms(prec ) = 0.24750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1219
8.2775 5.5398 2.7293 2.7293 2.2709 1.5955 1.5955 1.1128 1.1128 0.9503
0.9503 1.1473 1.1473 0.9485 0.9485 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.64057295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39965108
PAW double counting = 3507.53490571 -3497.10160597
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.62322800
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04850673 eV
energy without entropy = -100.99208777 energy(sigma->0) = -101.02970041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.7738638E-04 (-0.1901549E-06)
number of electron 44.9999999 magnetization
augmentation part 1.7488589 magnetization
Broyden mixing:
rms(total) = 0.89294E-04 rms(broyden)= 0.89182E-04
rms(prec ) = 0.13557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1543
8.5355 5.9019 3.4786 2.4874 2.4874 1.9877 1.4875 1.1136 1.1136 1.1723
1.1723 0.9510 0.9510 0.9859 0.9859 0.9057 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.64268603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39921065
PAW double counting = 3507.54228799 -3497.10890788
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.62083224
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04858412 eV
energy without entropy = -100.99216516 energy(sigma->0) = -101.02977780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.3369532E-04 (-0.8741450E-07)
number of electron 44.9999999 magnetization
augmentation part 1.7488595 magnetization
Broyden mixing:
rms(total) = 0.68923E-04 rms(broyden)= 0.68899E-04
rms(prec ) = 0.94138E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1961
8.7179 6.3119 4.0700 2.6300 2.4433 2.0821 1.4808 1.4808 1.1129 1.1129
1.1714 1.1714 0.9521 0.9521 1.0146 1.0146 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.65013278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39932115
PAW double counting = 3507.52736189 -3497.09398249
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.61352898
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04861781 eV
energy without entropy = -100.99219885 energy(sigma->0) = -101.02981149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 54
total energy-change (2. order) :-0.1694651E-04 (-0.3526617E-07)
number of electron 44.9999999 magnetization
augmentation part 1.7488545 magnetization
Broyden mixing:
rms(total) = 0.39221E-04 rms(broyden)= 0.39200E-04
rms(prec ) = 0.54323E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2237
8.8053 6.6919 4.4595 2.8620 2.4716 2.0551 2.0551 1.1095 1.1095 1.3055
1.3055 0.9517 0.9517 1.1496 1.1496 1.0041 1.0041 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.65444642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39939449
PAW double counting = 3507.52172068 -3497.08835530
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.60929162
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04863476 eV
energy without entropy = -100.99221580 energy(sigma->0) = -101.02982844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.8961335E-05 (-0.1462513E-07)
number of electron 44.9999999 magnetization
augmentation part 1.7488545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2633.42999565
-Hartree energ DENC = -4068.65649634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.39940549
PAW double counting = 3507.52784041 -3497.09447710
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.60725958
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04864372 eV
energy without entropy = -100.99222476 energy(sigma->0) = -101.02983740
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.7885 2 -80.2911 3 -80.2745 4 -59.3493 5 -57.9972
6 -59.7105 7 -58.0404 8 -41.7480 9 -41.6542 10 -41.7171
11 -41.7068 12 -41.6726 13 -41.8250 14 -41.8136 15 -41.7676
16 -41.9069 17 -41.3918 18 -41.4297 19 -41.4431 20 -40.7957
E-fermi : -5.0826 XC(G=0): -0.6029 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0499 2.00000
2 -24.5541 2.00000
3 -17.4050 2.00000
4 -16.7797 2.00000
5 -16.4614 2.00000
6 -16.4153 2.00000
7 -12.8275 2.00000
8 -11.6277 2.00000
9 -10.8385 2.00000
10 -10.7387 2.00000
11 -10.4849 2.00000
12 -10.3790 2.00000
13 -9.9427 2.00000
14 -9.5557 2.00000
15 -9.0642 2.00000
16 -8.9785 2.00000
17 -8.8600 2.00000
18 -7.8974 2.00000
19 -7.4423 2.00000
20 -6.7031 2.00000
21 -6.4155 2.00000
22 -6.3411 2.00000
23 -5.0826 1.00000
24 -0.5408 -0.00000
25 -0.1784 -0.00000
26 -0.0843 -0.00000
27 0.2148 -0.00000
28 0.2824 0.00000
29 0.3307 0.00000
30 0.4181 0.00000
31 0.5176 0.00000
32 0.6499 0.00000
33 0.7390 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.625 27.388 -0.010 -0.001 0.007 -0.018 -0.002 0.012
27.388 38.227 -0.013 -0.002 0.009 -0.025 -0.003 0.017
-0.010 -0.013 4.351 0.000 0.001 8.117 0.001 0.002
-0.001 -0.002 0.000 4.344 0.001 0.001 8.105 0.002
0.007 0.009 0.001 0.001 4.349 0.002 0.002 8.113
-0.018 -0.025 8.117 0.001 0.002 15.153 0.002 0.004
-0.002 -0.003 0.001 8.105 0.002 0.002 15.131 0.004
0.012 0.017 0.002 0.002 8.113 0.004 0.004 15.145
total augmentation occupancy for first ion, spin component: 1
9.077 -4.399 -0.935 1.270 0.915 0.389 -0.516 -0.394
-4.399 2.319 0.720 -0.829 -0.698 -0.271 0.317 0.274
-0.935 0.720 4.790 -0.342 0.150 -1.526 0.147 -0.122
1.270 -0.829 -0.342 3.777 0.190 0.150 -1.007 -0.121
0.915 -0.698 0.150 0.190 4.632 -0.122 -0.120 -1.396
0.389 -0.271 -1.526 0.150 -0.122 0.505 -0.058 0.060
-0.516 0.317 0.147 -1.007 -0.120 -0.058 0.284 0.055
-0.394 0.274 -0.122 -0.121 -1.396 0.060 0.055 0.443
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 661.04157 1105.44332 866.94455 87.71984 -339.67854 -157.58858
Hartree 1080.35248 1578.40712 1409.89616 77.58551 -250.28141 -114.74291
E(xc) -171.92675 -171.92869 -172.14728 0.07454 -0.26623 -0.14400
Local -2178.46171 -3122.81254 -2729.67337 -161.74483 580.68711 267.53939
n-local -64.90767 -67.74417 -66.65278 -1.37752 -2.20022 -2.15872
augment 8.05916 8.58173 8.82906 0.14259 0.68211 0.59409
Kinetic 660.03856 664.57985 671.77653 -2.54036 14.08786 6.98906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1188376 -3.7878559 -9.3416329 -0.1402107 3.0306739 0.4883223
in kB -1.4664685 -1.3486260 -3.3259894 -0.0499205 1.0790393 0.1738620
external PRESSURE = -2.0470280 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.670E+02 -.514E+02 0.630E+02 -.690E+02 0.542E+02 -.613E+02 0.228E+01 -.263E+01 -.225E+01 -.685E-04 -.103E-03 -.318E-04
-.818E+02 -.176E+03 -.108E+03 0.771E+02 0.202E+03 0.128E+03 0.454E+01 -.263E+02 -.203E+02 -.312E-03 -.279E-04 0.441E-04
0.973E+01 0.151E+03 0.587E+02 0.418E+01 -.161E+03 -.783E+02 -.141E+02 0.998E+01 0.193E+02 0.431E-04 0.225E-03 -.183E-03
-.211E+03 0.473E+02 0.163E+02 0.217E+03 -.501E+02 -.179E+02 -.596E+01 0.298E+01 0.154E+01 0.786E-04 -.104E-03 -.200E-04
0.106E+03 -.911E+02 -.445E+02 -.103E+03 0.895E+02 0.440E+02 -.264E+01 0.104E+01 0.410E+00 -.544E-05 -.398E-04 -.146E-04
0.766E+02 0.139E+03 -.130E+03 -.791E+02 -.143E+03 0.135E+03 0.261E+01 0.395E+01 -.497E+01 0.953E-04 0.159E-03 -.128E-03
0.246E+02 -.168E+02 0.123E+03 -.238E+02 0.167E+02 -.120E+03 -.945E+00 -.528E-01 -.328E+01 -.168E-04 -.439E-04 0.775E-04
-.329E+02 0.696E+02 0.159E+01 0.322E+02 -.754E+02 -.151E+01 0.616E+00 0.567E+01 -.609E-01 0.176E-05 -.332E-04 -.221E-05
-.530E+02 -.139E+02 0.598E+02 0.549E+02 0.156E+02 -.650E+02 -.178E+01 -.175E+01 0.513E+01 0.162E-04 -.117E-04 -.298E-04
-.715E+02 -.119E+02 -.432E+02 0.755E+02 0.134E+02 0.472E+02 -.397E+01 -.141E+01 -.387E+01 0.376E-04 -.115E-04 0.236E-04
0.692E+02 -.136E+02 0.278E+02 -.732E+02 0.135E+02 -.307E+02 0.418E+01 0.235E+00 0.311E+01 0.557E-05 -.670E-05 0.190E-05
0.391E+02 -.285E+01 -.624E+02 -.405E+02 0.140E+01 0.667E+02 0.167E+01 0.150E+01 -.471E+01 0.440E-05 0.279E-05 -.215E-04
0.340E+01 -.744E+02 -.125E+02 -.171E+01 0.802E+02 0.129E+02 -.156E+01 -.541E+01 -.373E+00 -.978E-05 -.308E-04 0.524E-06
0.139E+02 0.788E+02 0.397E+01 -.142E+02 -.840E+02 -.568E+01 0.339E+00 0.534E+01 0.160E+01 0.786E-05 0.146E-05 -.806E-05
-.248E+02 0.206E+02 -.702E+02 0.278E+02 -.204E+02 0.743E+02 -.293E+01 0.653E-01 -.453E+01 0.271E-04 0.928E-05 0.227E-04
0.704E+02 0.436E+01 -.345E+02 -.754E+02 -.265E+01 0.359E+02 0.509E+01 -.152E+01 -.157E+01 -.197E-04 0.274E-04 -.316E-05
-.728E+01 -.550E+02 0.462E+02 0.837E+01 0.590E+02 -.473E+02 -.108E+01 -.441E+01 0.214E+01 -.172E-04 -.447E-04 0.275E-04
-.276E+02 0.344E+02 0.569E+02 0.303E+02 -.375E+02 -.592E+02 -.287E+01 0.317E+01 0.288E+01 -.283E-04 0.158E-04 0.379E-04
0.601E+02 0.570E+01 0.417E+02 -.645E+02 -.654E+01 -.430E+02 0.479E+01 0.687E+00 0.161E+01 0.351E-04 0.592E-06 0.269E-04
-.176E+02 -.348E+02 0.144E+02 0.174E+02 0.348E+02 -.142E+02 -.115E-02 -.193E-02 -.383E-01 -.125E-04 -.232E-04 -.550E-05
-----------------------------------------------------------------------------------------------
0.117E+02 0.891E+01 0.812E+01 0.131E-12 -.711E-14 -.853E-13 -.117E+02 -.891E+01 -.813E+01 -.138E-03 -.388E-04 -.185E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.09297 6.97970 7.31945 0.259917 0.187481 -0.497440
9.60407 7.47615 7.87557 -0.163232 0.151732 -0.208746
7.96723 5.41023 7.85407 -0.190179 -0.271776 -0.210003
10.82668 6.79703 7.54819 -0.187940 0.190104 -0.036684
6.76870 8.04878 8.10060 -0.490667 -0.554330 -0.041285
7.41277 4.64170 8.92846 0.106878 0.050728 0.006596
7.98696 7.17963 5.34336 -0.204620 -0.171389 -0.045017
10.69951 5.70852 7.55805 -0.087178 -0.193062 0.018813
11.16886 7.12299 6.55903 0.133140 -0.060994 -0.132005
11.58408 7.06826 8.29179 0.038106 0.084241 0.096978
5.88354 7.99191 7.43063 0.181879 0.114334 0.189609
6.42214 7.71785 9.10445 0.309420 0.053520 -0.321628
7.07053 9.08980 8.16699 0.131722 0.416517 0.005159
7.34558 3.58746 8.60518 0.010182 0.159599 -0.101091
8.03118 4.64468 9.85660 0.071940 0.278656 -0.457468
6.39910 4.96178 9.22856 0.024944 0.183578 -0.212830
8.23358 8.18376 4.89220 0.012704 -0.426211 0.956324
8.61259 6.48117 4.73543 -0.247277 0.047206 0.558881
6.93097 7.01867 5.00707 0.405823 -0.158707 0.303400
10.19733 9.38271 6.39729 -0.115563 -0.081229 0.128439
-----------------------------------------------------------------------------------
total drift: 0.006536 0.009298 -0.004040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.0486437208 eV
energy without entropy= -100.9922247624 energy(sigma->0) = -101.02983740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.663 0.909 0.298 1.870
2 1.246 2.901 0.012 4.159
3 1.226 2.945 0.010 4.180
4 0.668 1.454 0.039 2.162
5 0.670 1.500 0.017 2.187
6 0.661 1.433 0.039 2.134
7 0.664 1.445 0.016 2.126
8 0.167 0.002 0.000 0.170
9 0.168 0.002 0.000 0.170
10 0.168 0.002 0.000 0.170
11 0.160 0.002 0.000 0.162
12 0.159 0.002 0.000 0.161
13 0.164 0.002 0.000 0.166
14 0.166 0.002 0.000 0.168
15 0.164 0.002 0.000 0.166
16 0.166 0.002 0.000 0.168
17 0.155 0.002 0.000 0.158
18 0.158 0.002 0.000 0.161
19 0.159 0.002 0.000 0.161
20 0.100 0.000 0.000 0.100
--------------------------------------------------
tot 7.85 12.61 0.43 20.90
total amount of memory used by VASP MPI-rank0 254116. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 166.074
User time (sec): 152.373
System time (sec): 13.701
Elapsed time (sec): 166.786
Maximum memory used (kb): 840796.
Average memory used (kb): N/A
Minor page faults: 286651
Major page faults: 0
Voluntary context switches: 6274