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 22:21:27
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 2
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 0.351 0.503 0.493- 3 1.59 2 1.66 4 1.67 5 1.67
2 0.337 0.573 0.409- 6 1.42 1 1.66
3 0.428 0.505 0.521- 1 1.59
4 0.321 0.403 0.467- 8 1.42 1 1.67
5 0.300 0.529 0.577- 9 1.42 1 1.67
6 0.276 0.590 0.364- 12 1.10 11 1.10 10 1.11 2 1.42
7 0.572 0.437 0.600- 14 1.08 15 1.08 13 1.09
8 0.347 0.352 0.395- 16 1.10 18 1.10 17 1.10 4 1.42
9 0.300 0.612 0.623- 21 1.10 19 1.10 20 1.10 5 1.42
10 0.260 0.531 0.325- 6 1.11
11 0.235 0.607 0.411- 6 1.10
12 0.284 0.646 0.318- 6 1.10
13 0.529 0.398 0.577- 7 1.09
14 0.619 0.430 0.567- 7 1.08
15 0.562 0.487 0.650- 7 1.08
16 0.320 0.288 0.392- 8 1.10
17 0.340 0.387 0.330- 8 1.10
18 0.401 0.339 0.403- 8 1.10
19 0.348 0.621 0.659- 9 1.10
20 0.294 0.668 0.577- 9 1.10
21 0.259 0.612 0.672- 9 1.10
22 0.632 0.579 0.533-
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 .
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)
0.350916010 0.503231420 0.493499010
0.337149670 0.572995860 0.409321190
0.427881700 0.504788180 0.520859440
0.321316050 0.402856030 0.466734080
0.299522190 0.528700390 0.577229460
0.276078080 0.589534820 0.364018940
0.571672810 0.436587400 0.600424770
0.346751670 0.351789770 0.394613740
0.300408320 0.611533800 0.622942070
0.259919610 0.530811220 0.325010810
0.235323200 0.607214010 0.410506750
0.283811120 0.645509160 0.317681330
0.528626470 0.398301560 0.576781820
0.619319100 0.430342950 0.567461500
0.562085300 0.487159740 0.649942270
0.319972600 0.287811600 0.392491770
0.339701750 0.386516980 0.330361410
0.400636920 0.338557350 0.403035640
0.347972470 0.620608480 0.658957440
0.294098460 0.668121190 0.576682790
0.259275610 0.611940950 0.671541910
0.632313240 0.579300410 0.533135280
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
21 21
22 22
----------------------------------------------------------------------------------------
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= 40
number of dos NEDOS = 301 number of ions NIONS = 22
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 4 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 = 57.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.381618 0.721154 1.981449 0.145632
Thomas-Fermi vector in A = 1.317250
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 11
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)
0.35091601 0.50323142 0.49349901
0.33714967 0.57299586 0.40932119
0.42788170 0.50478818 0.52085944
0.32131605 0.40285603 0.46673408
0.29952219 0.52870039 0.57722946
0.27607808 0.58953482 0.36401894
0.57167281 0.43658740 0.60042477
0.34675167 0.35178977 0.39461374
0.30040832 0.61153380 0.62294207
0.25991961 0.53081122 0.32501081
0.23532320 0.60721401 0.41050675
0.28381112 0.64550916 0.31768133
0.52862647 0.39830156 0.57678182
0.61931910 0.43034295 0.56746150
0.56208530 0.48715974 0.64994227
0.31997260 0.28781160 0.39249177
0.33970175 0.38651698 0.33036141
0.40063692 0.33855735 0.40303564
0.34797247 0.62060848 0.65895744
0.29409846 0.66812119 0.57668279
0.25927561 0.61194095 0.67154191
0.63231324 0.57930041 0.53313528
position of ions in cartesian coordinates (Angst):
7.01832020 7.54847130 7.40248515
6.74299340 8.59493790 6.13981785
8.55763400 7.57182270 7.81289160
6.42632100 6.04284045 7.00101120
5.99044380 7.93050585 8.65844190
5.52156160 8.84302230 5.46028410
11.43345620 6.54881100 9.00637155
6.93503340 5.27684655 5.91920610
6.00816640 9.17300700 9.34413105
5.19839220 7.96216830 4.87516215
4.70646400 9.10821015 6.15760125
5.67622240 9.68263740 4.76521995
10.57252940 5.97452340 8.65172730
12.38638200 6.45514425 8.51192250
11.24170600 7.30739610 9.74913405
6.39945200 4.31717400 5.88737655
6.79403500 5.79775470 4.95542115
8.01273840 5.07836025 6.04553460
6.95944940 9.30912720 9.88436160
5.88196920 10.02181785 8.65024185
5.18551220 9.17911425 10.07312865
12.64626480 8.68950615 7.99702920
--------------------------------------------------------------------------------------------------------
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 353707. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2076. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 67. kBytes
wavefun : 26255. 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 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1498
Maximum index for augmentation-charges 2267 (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 : 96
total energy-change (2. order) : 0.5167520E+03 (-0.1200908E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5455.37236606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51842280
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03146257
eigenvalues EBANDS = -310.65043408
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.75202375 eV
energy without entropy = 516.78348632 energy(sigma->0) = 516.76251127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3545285E+03 (-0.3346502E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5455.37236606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51842280
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01676765
eigenvalues EBANDS = -665.19359518
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 162.22355757 eV
energy without entropy = 162.24032522 energy(sigma->0) = 162.22914679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2403623E+03 (-0.2365605E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5455.37236606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51842280
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.04255730
eigenvalues EBANDS = -905.53006940
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.13870630 eV
energy without entropy = -78.09614900 energy(sigma->0) = -78.12452053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4725167E+02 (-0.4715812E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5455.37236606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51842280
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -952.76787674
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.39037530 eV
energy without entropy = -125.33395634 energy(sigma->0) = -125.37156898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1217623E+01 (-0.1216504E+01)
number of electron 57.0000092 magnetization
augmentation part 3.6306131 magnetization
Broyden mixing:
rms(total) = 0.22355E+01 rms(broyden)= 0.22334E+01
rms(prec ) = 0.24437E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5455.37236606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.51842280
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -953.98549939
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.60799795 eV
energy without entropy = -126.55157899 energy(sigma->0) = -126.58919163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1087309E+02 (-0.6713504E+01)
number of electron 57.0000079 magnetization
augmentation part 2.9217902 magnetization
Broyden mixing:
rms(total) = 0.14008E+01 rms(broyden)= 0.13995E+01
rms(prec ) = 0.15191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5598.75104100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.84790280
PAW double counting = 3023.76576930 -3017.39469054
entropy T*S EENTRO = -0.08096151
eigenvalues EBANDS = -805.40418939
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.73491141 eV
energy without entropy = -115.65394991 energy(sigma->0) = -115.70792425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1866281E+01 (-0.2033320E+01)
number of electron 57.0000080 magnetization
augmentation part 3.1637198 magnetization
Broyden mixing:
rms(total) = 0.85206E+00 rms(broyden)= 0.85118E+00
rms(prec ) = 0.97494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
1.6285 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5608.44835344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.88428571
PAW double counting = 3635.65406352 -3629.14369030
entropy T*S EENTRO = -0.03147413
eigenvalues EBANDS = -795.06576115
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.86863087 eV
energy without entropy = -113.83715674 energy(sigma->0) = -113.85813949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.6994542E+00 (-0.1949219E+01)
number of electron 57.0000078 magnetization
augmentation part 2.6955108 magnetization
Broyden mixing:
rms(total) = 0.11365E+01 rms(broyden)= 0.11338E+01
rms(prec ) = 0.13537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
1.5509 0.7033 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5666.51354097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.56443947
PAW double counting = 4576.42354195 -4570.15562508
entropy T*S EENTRO = -0.13619070
eigenvalues EBANDS = -738.63410027
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.16917667 eV
energy without entropy = -113.03298597 energy(sigma->0) = -113.12377977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4780980E+00 (-0.1587083E+01)
number of electron 57.0000078 magnetization
augmentation part 2.9401191 magnetization
Broyden mixing:
rms(total) = 0.57927E+00 rms(broyden)= 0.57691E+00
rms(prec ) = 0.67354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
1.5494 1.1341 0.4184 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5656.22862653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.39754626
PAW double counting = 4614.57259176 -4608.17785246
entropy T*S EENTRO = -0.03401711
eigenvalues EBANDS = -748.50301952
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.69107869 eV
energy without entropy = -112.65706158 energy(sigma->0) = -112.67973965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.2486163E+00 (-0.7059254E+00)
number of electron 57.0000082 magnetization
augmentation part 3.1499675 magnetization
Broyden mixing:
rms(total) = 0.47333E+00 rms(broyden)= 0.47171E+00
rms(prec ) = 0.58939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
2.1240 1.1244 0.5919 0.2815 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5654.40061194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.55768263
PAW double counting = 4753.33046183 -4746.85777544
entropy T*S EENTRO = -0.01531730
eigenvalues EBANDS = -750.33920108
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.44246237 eV
energy without entropy = -112.42714507 energy(sigma->0) = -112.43735660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1732539E+00 (-0.3034232E+00)
number of electron 57.0000080 magnetization
augmentation part 2.9542178 magnetization
Broyden mixing:
rms(total) = 0.34436E+00 rms(broyden)= 0.34266E+00
rms(prec ) = 0.40047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
2.1309 1.1523 0.5314 0.5314 0.2818 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5673.68624532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.40037435
PAW double counting = 5024.09466567 -5017.66038025
entropy T*S EENTRO = -0.06269988
eigenvalues EBANDS = -731.63722194
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.26920845 eV
energy without entropy = -112.20650857 energy(sigma->0) = -112.24830849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4656283E-01 (-0.1898662E+00)
number of electron 57.0000081 magnetization
augmentation part 3.0966233 magnetization
Broyden mixing:
rms(total) = 0.32961E+00 rms(broyden)= 0.32845E+00
rms(prec ) = 0.41252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8681
2.2562 1.3880 0.6737 0.6737 0.5684 0.2582 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5673.24043358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.40764815
PAW double counting = 5027.31755214 -5020.87094446
entropy T*S EENTRO = -0.05079716
eigenvalues EBANDS = -732.06796965
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.22264562 eV
energy without entropy = -112.17184847 energy(sigma->0) = -112.20571324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4542617E-01 (-0.9634237E-01)
number of electron 57.0000079 magnetization
augmentation part 2.9638454 magnetization
Broyden mixing:
rms(total) = 0.15155E+00 rms(broyden)= 0.15032E+00
rms(prec ) = 0.18178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
2.2106 1.5080 0.8754 0.5143 0.5143 0.4894 0.2575 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5682.16064198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.64984631
PAW double counting = 5068.36707934 -5061.92428565
entropy T*S EENTRO = -0.05729807
eigenvalues EBANDS = -723.33421833
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.17721945 eV
energy without entropy = -112.11992138 energy(sigma->0) = -112.15812010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1714780E-01 (-0.8744311E-02)
number of electron 57.0000080 magnetization
augmentation part 2.9664683 magnetization
Broyden mixing:
rms(total) = 0.85440E-01 rms(broyden)= 0.85059E-01
rms(prec ) = 0.10845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
2.1360 1.6192 1.0032 1.0032 0.5657 0.5073 0.5073 0.2578 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5682.92595503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.65069219
PAW double counting = 5059.02298752 -5052.56779198
entropy T*S EENTRO = -0.06997050
eigenvalues EBANDS = -722.55233277
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.16007165 eV
energy without entropy = -112.09010115 energy(sigma->0) = -112.13674815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2514779E-03 (-0.9666813E-02)
number of electron 57.0000081 magnetization
augmentation part 3.0063831 magnetization
Broyden mixing:
rms(total) = 0.72041E-01 rms(broyden)= 0.71311E-01
rms(prec ) = 0.84551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8578
2.0287 1.8689 1.1460 1.1460 0.5160 0.5160 0.5483 0.2576 0.2576 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5684.66441479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.64721739
PAW double counting = 5050.24774637 -5043.77027903
entropy T*S EENTRO = -0.08180005
eigenvalues EBANDS = -720.82109194
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.16032313 eV
energy without entropy = -112.07852308 energy(sigma->0) = -112.13305644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2168169E-02 (-0.1122822E-02)
number of electron 57.0000080 magnetization
augmentation part 3.0163340 magnetization
Broyden mixing:
rms(total) = 0.72066E-01 rms(broyden)= 0.71788E-01
rms(prec ) = 0.91549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
2.2849 2.2849 1.0908 1.0908 0.6975 0.5526 0.5526 0.5318 0.2578 0.2578
0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5686.85603918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.67994088
PAW double counting = 5047.86083532 -5041.37898673
entropy T*S EENTRO = -0.08161593
eigenvalues EBANDS = -718.66458823
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.15815496 eV
energy without entropy = -112.07653902 energy(sigma->0) = -112.13094965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.6612682E-03 (-0.5780747E-02)
number of electron 57.0000080 magnetization
augmentation part 2.9768909 magnetization
Broyden mixing:
rms(total) = 0.66786E-01 rms(broyden)= 0.66491E-01
rms(prec ) = 0.82694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
2.8440 2.4784 1.2545 0.8001 0.8001 0.8014 0.5487 0.5487 0.6541 0.2579
0.2579 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5691.33976846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.76043950
PAW double counting = 5043.65566885 -5037.17617959
entropy T*S EENTRO = -0.07593356
eigenvalues EBANDS = -714.26401935
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.15749369 eV
energy without entropy = -112.08156013 energy(sigma->0) = -112.13218250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4119209E-02 (-0.7193424E-02)
number of electron 57.0000080 magnetization
augmentation part 3.0092983 magnetization
Broyden mixing:
rms(total) = 0.66606E-01 rms(broyden)= 0.66340E-01
rms(prec ) = 0.83567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
3.0001 2.6116 1.4656 1.4656 0.9110 0.9110 0.5435 0.5435 0.5963 0.5963
0.2579 0.2579 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.72167375
Ewald energy TEWEN = 3506.71097467
-Hartree energ DENC = -5695.45930061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 194.81983098
PAW double counting = 5036.30576146 -5029.82033192
entropy T*S EENTRO = -0.08027925
eigenvalues EBANDS = -710.20959248
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.16161290 eV
energy without entropy = -112.08133365 energy(sigma->0) = -112.13485315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------