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 00:43:07
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 0.403 0.464 0.484- 3 1.65 2 1.69 5 1.86 7 1.88
2 0.479 0.500 0.520- 4 1.43 1 1.69
3 0.396 0.360 0.517- 6 1.42 1 1.65
4 0.540 0.454 0.501- 10 1.10 8 1.10 9 1.10 2 1.43
5 0.338 0.536 0.537- 13 1.09 12 1.11 11 1.11 1 1.86
6 0.371 0.312 0.591- 16 1.11 14 1.11 15 1.11 3 1.42
7 0.397 0.472 0.360- 18 1.10 19 1.10 17 1.11 1 1.88
8 0.533 0.381 0.504- 4 1.10
9 0.560 0.471 0.436- 4 1.10
10 0.576 0.473 0.553- 4 1.10
11 0.292 0.533 0.497- 5 1.11
12 0.325 0.512 0.605- 5 1.11
13 0.352 0.606 0.542- 5 1.09
14 0.367 0.240 0.573- 6 1.11
15 0.404 0.316 0.651- 6 1.11
16 0.321 0.335 0.612- 6 1.11
17 0.410 0.542 0.340- 7 1.11
18 0.431 0.428 0.321- 7 1.10
19 0.345 0.461 0.337- 7 1.10
20 0.529 0.637 0.443-
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)
0.402940590 0.464431550 0.484405500
0.478696070 0.499591450 0.519788410
0.396294970 0.359508930 0.516933370
0.539788330 0.453665800 0.501432320
0.337956010 0.535813610 0.537190610
0.371069210 0.311742770 0.591435840
0.397310900 0.472342280 0.359793400
0.533065880 0.380938510 0.504103020
0.559903890 0.471441980 0.435501590
0.576250850 0.472956090 0.552750860
0.291531870 0.533175060 0.496592370
0.324622740 0.511612830 0.604747210
0.352393700 0.605759060 0.541733260
0.367067090 0.240121420 0.573297060
0.404061540 0.315954430 0.651070570
0.320871090 0.334613850 0.612369170
0.410009910 0.541761090 0.340421870
0.430640750 0.428359380 0.321112170
0.345427140 0.461141740 0.337364080
0.528795890 0.636682500 0.443155950
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)
0.40294059 0.46443155 0.48440550
0.47869607 0.49959145 0.51978841
0.39629497 0.35950893 0.51693337
0.53978833 0.45366580 0.50143232
0.33795601 0.53581361 0.53719061
0.37106921 0.31174277 0.59143584
0.39731090 0.47234228 0.35979340
0.53306588 0.38093851 0.50410302
0.55990389 0.47144198 0.43550159
0.57625085 0.47295609 0.55275086
0.29153187 0.53317506 0.49659237
0.32462274 0.51161283 0.60474721
0.35239370 0.60575906 0.54173326
0.36706709 0.24012142 0.57329706
0.40406154 0.31595443 0.65107057
0.32087109 0.33461385 0.61236917
0.41000991 0.54176109 0.34042187
0.43064075 0.42835938 0.32111217
0.34542714 0.46114174 0.33736408
0.52879589 0.63668250 0.44315595
position of ions in cartesian coordinates (Angst):
8.05881180 6.96647325 7.26608250
9.57392140 7.49387175 7.79682615
7.92589940 5.39263395 7.75400055
10.79576660 6.80498700 7.52148480
6.75912020 8.03720415 8.05785915
7.42138420 4.67614155 8.87153760
7.94621800 7.08513420 5.39690100
10.66131760 5.71407765 7.56154530
11.19807780 7.07162970 6.53252385
11.52501700 7.09434135 8.29126290
5.83063740 7.99762590 7.44888555
6.49245480 7.67419245 9.07120815
7.04787400 9.08638590 8.12599890
7.34134180 3.60182130 8.59945590
8.08123080 4.73931645 9.76605855
6.41742180 5.01920775 9.18553755
8.20019820 8.12641635 5.10632805
8.61281500 6.42539070 4.81668255
6.90854280 6.91712610 5.06046120
10.57591780 9.55023750 6.64733925
--------------------------------------------------------------------------------------------------------
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 1504 (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) : 0.3489551E+03 (-0.9563252E+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 = 2679.12729516
-Hartree energ DENC = -3909.49738264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.11343806
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.03706871
eigenvalues EBANDS = -280.43697032
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.95512175 eV
energy without entropy = 348.91805304 energy(sigma->0) = 348.94276551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2723118E+03 (-0.2615171E+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 = 2679.12729516
-Hartree energ DENC = -3909.49738264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.11343806
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03525261
eigenvalues EBANDS = -552.67642385
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.64334690 eV
energy without entropy = 76.67859951 energy(sigma->0) = 76.65509777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1599611E+03 (-0.1586913E+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 = 2679.12729516
-Hartree energ DENC = -3909.49738264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.11343806
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -712.61634898
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83.31774458 eV
energy without entropy = -83.26132562 energy(sigma->0) = -83.29893826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2913717E+02 (-0.2907784E+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 = 2679.12729516
-Hartree energ DENC = -3909.49738264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.11343806
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -741.75351995
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.45491555 eV
energy without entropy = -112.39849659 energy(sigma->0) = -112.43610923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.9712938E+00 (-0.9705691E+00)
number of electron 44.9999987 magnetization
augmentation part 2.1107218 magnetization
Broyden mixing:
rms(total) = 0.19005E+01 rms(broyden)= 0.18988E+01
rms(prec ) = 0.20738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -3909.49738264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.11343806
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -742.72481373
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42620933 eV
energy without entropy = -113.36979037 energy(sigma->0) = -113.40740301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1014925E+02 (-0.2504863E+01)
number of electron 44.9999991 magnetization
augmentation part 1.8147660 magnetization
Broyden mixing:
rms(total) = 0.92974E+00 rms(broyden)= 0.92952E+00
rms(prec ) = 0.98723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
1.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4006.20841946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.52349874
PAW double counting = 2074.75403955 -2064.21847806
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -640.20724700
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.27696332 eV
energy without entropy = -103.22054436 energy(sigma->0) = -103.25815700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1452388E+01 (-0.4160752E+00)
number of electron 44.9999993 magnetization
augmentation part 1.7515488 magnetization
Broyden mixing:
rms(total) = 0.44908E+00 rms(broyden)= 0.44896E+00
rms(prec ) = 0.47544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
1.3555 1.7322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4054.20446345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.35181093
PAW double counting = 3003.46344144 -2993.12930688
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.38569991
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.82457496 eV
energy without entropy = -101.76815600 energy(sigma->0) = -101.80576864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4009456E+00 (-0.5675738E-01)
number of electron 44.9999993 magnetization
augmentation part 1.7748526 magnetization
Broyden mixing:
rms(total) = 0.11473E+00 rms(broyden)= 0.11469E+00
rms(prec ) = 0.13633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
2.3054 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4076.30345483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.73560260
PAW double counting = 3523.68180259 -3513.30487791
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -572.31234467
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.42362931 eV
energy without entropy = -101.36721035 energy(sigma->0) = -101.40482299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.7985220E-01 (-0.1358308E-01)
number of electron 44.9999993 magnetization
augmentation part 1.7551033 magnetization
Broyden mixing:
rms(total) = 0.46249E-01 rms(broyden)= 0.46184E-01
rms(prec ) = 0.64166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.2249 1.4793 0.9914 0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4091.27692205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.49167412
PAW double counting = 3698.18076006 -3687.83961084
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -557.97932131
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34377711 eV
energy without entropy = -101.28735815 energy(sigma->0) = -101.32497079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1155165E-01 (-0.1896246E-02)
number of electron 44.9999993 magnetization
augmentation part 1.7586995 magnetization
Broyden mixing:
rms(total) = 0.25084E-01 rms(broyden)= 0.25076E-01
rms(prec ) = 0.43921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.0547 2.0547 1.0977 1.0977 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4094.07315470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.54120412
PAW double counting = 3683.67432797 -3673.30801202
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -555.24623374
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33222546 eV
energy without entropy = -101.27580650 energy(sigma->0) = -101.31341914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1006991E-01 (-0.7050733E-03)
number of electron 44.9999993 magnetization
augmentation part 1.7582276 magnetization
Broyden mixing:
rms(total) = 0.14889E-01 rms(broyden)= 0.14886E-01
rms(prec ) = 0.29823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
2.6389 2.6389 1.1353 1.1353 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4099.75677323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67566224
PAW double counting = 3677.93650680 -3667.56022628
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -549.69696799
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32215555 eV
energy without entropy = -101.26573659 energy(sigma->0) = -101.30334923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.5041149E-02 (-0.9779013E-03)
number of electron 44.9999993 magnetization
augmentation part 1.7555575 magnetization
Broyden mixing:
rms(total) = 0.92544E-02 rms(broyden)= 0.92472E-02
rms(prec ) = 0.17009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
3.0428 2.4848 1.3772 1.3772 1.0718 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4106.94961614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.81477524
PAW double counting = 3663.33776765 -3652.95629503
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -542.64338903
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31711440 eV
energy without entropy = -101.26069544 energy(sigma->0) = -101.29830808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3119063E-02 (-0.2329954E-03)
number of electron 44.9999993 magnetization
augmentation part 1.7557186 magnetization
Broyden mixing:
rms(total) = 0.56349E-02 rms(broyden)= 0.56333E-02
rms(prec ) = 0.10774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
4.0970 2.4894 1.9721 1.2962 1.0719 1.0719 0.9534 0.9534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4109.84367970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84831558
PAW double counting = 3662.57101928 -3652.18773542
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -539.78779611
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32023346 eV
energy without entropy = -101.26381451 energy(sigma->0) = -101.30142714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5661978E-02 (-0.1246126E-03)
number of electron 44.9999993 magnetization
augmentation part 1.7559566 magnetization
Broyden mixing:
rms(total) = 0.46302E-02 rms(broyden)= 0.46285E-02
rms(prec ) = 0.70734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7839
4.6967 2.4417 2.1642 1.5087 1.1201 1.1201 1.0008 1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4112.04190733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.85744065
PAW double counting = 3659.10741348 -3648.72197214
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -537.60651301
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32589544 eV
energy without entropy = -101.26947648 energy(sigma->0) = -101.30708912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.5637579E-02 (-0.7408082E-04)
number of electron 44.9999993 magnetization
augmentation part 1.7550240 magnetization
Broyden mixing:
rms(total) = 0.22356E-02 rms(broyden)= 0.22322E-02
rms(prec ) = 0.40895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
5.8826 2.8891 2.3249 1.5649 1.1768 1.1768 0.9561 0.9561 1.0361 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4112.88956938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.86095977
PAW double counting = 3660.38221463 -3649.99668295
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.76809801
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33153302 eV
energy without entropy = -101.27511406 energy(sigma->0) = -101.31272670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.4380984E-02 (-0.3580508E-04)
number of electron 44.9999993 magnetization
augmentation part 1.7552586 magnetization
Broyden mixing:
rms(total) = 0.18231E-02 rms(broyden)= 0.18228E-02
rms(prec ) = 0.27931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9379
6.3773 3.1442 2.3489 1.7477 1.2011 1.2011 1.2475 1.1356 0.9174 0.9978
0.9978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.26122391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.85231164
PAW double counting = 3660.42856496 -3650.04179839
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.39341122
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33591400 eV
energy without entropy = -101.27949505 energy(sigma->0) = -101.31710768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3064194E-02 (-0.3021990E-04)
number of electron 44.9999993 magnetization
augmentation part 1.7553082 magnetization
Broyden mixing:
rms(total) = 0.98248E-03 rms(broyden)= 0.98160E-03
rms(prec ) = 0.15446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0606
7.3401 3.9184 2.3738 2.3738 1.3361 1.3361 1.0717 1.0717 0.9545 0.9545
0.9980 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.41315815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84815375
PAW double counting = 3661.48132879 -3651.09503035
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.23991515
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33897820 eV
energy without entropy = -101.28255924 energy(sigma->0) = -101.32017188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1488040E-02 (-0.1387356E-04)
number of electron 44.9999993 magnetization
augmentation part 1.7553516 magnetization
Broyden mixing:
rms(total) = 0.89220E-03 rms(broyden)= 0.89203E-03
rms(prec ) = 0.11372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0937
7.7414 4.2479 2.4648 2.4648 1.7014 1.2001 1.2001 1.1776 1.1776 0.9790
0.9790 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.44030530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84406818
PAW double counting = 3661.41894080 -3651.03240070
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.21041213
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34046624 eV
energy without entropy = -101.28404728 energy(sigma->0) = -101.32165992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5650295E-03 (-0.5179746E-05)
number of electron 44.9999993 magnetization
augmentation part 1.7552699 magnetization
Broyden mixing:
rms(total) = 0.56133E-03 rms(broyden)= 0.56035E-03
rms(prec ) = 0.71388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1597
8.1182 4.9417 2.8637 2.5349 1.8115 1.5569 1.1377 1.1377 0.9684 0.9684
1.1546 1.1546 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.47360446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84437103
PAW double counting = 3661.14410872 -3650.75759508
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.17795439
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34103127 eV
energy without entropy = -101.28461231 energy(sigma->0) = -101.32222495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.2906140E-03 (-0.1633227E-05)
number of electron 44.9999993 magnetization
augmentation part 1.7552740 magnetization
Broyden mixing:
rms(total) = 0.27586E-03 rms(broyden)= 0.27564E-03
rms(prec ) = 0.36506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1369
8.2948 5.2189 2.9507 2.5431 2.1372 1.5636 1.1394 1.1394 0.9716 0.9716
1.1450 1.1450 0.9585 0.9585 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.47896781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84381263
PAW double counting = 3660.93244743 -3650.54612562
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.17213141
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34132188 eV
energy without entropy = -101.28490292 energy(sigma->0) = -101.32251556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.8193288E-04 (-0.4132171E-06)
number of electron 44.9999993 magnetization
augmentation part 1.7552558 magnetization
Broyden mixing:
rms(total) = 0.18430E-03 rms(broyden)= 0.18409E-03
rms(prec ) = 0.25554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0968
8.3393 5.4152 2.9437 2.5187 2.1800 1.1402 1.1402 1.3243 1.3243 0.9760
0.9760 1.2430 1.0925 1.0925 0.9557 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.48542029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84379017
PAW double counting = 3660.99372168 -3650.60744187
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.16569642
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34140381 eV
energy without entropy = -101.28498486 energy(sigma->0) = -101.32259750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.5346470E-04 (-0.1566831E-06)
number of electron 44.9999993 magnetization
augmentation part 1.7552726 magnetization
Broyden mixing:
rms(total) = 0.12180E-03 rms(broyden)= 0.12161E-03
rms(prec ) = 0.17443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1511
8.5566 5.7996 3.3946 2.5493 2.3517 2.0208 1.1240 1.1240 1.2840 1.1993
1.1993 0.9765 0.9765 1.0870 1.0870 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.48677595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84352505
PAW double counting = 3661.01511724 -3650.62875078
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.16421575
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34145728 eV
energy without entropy = -101.28503832 energy(sigma->0) = -101.32265096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.5486107E-04 (-0.1468206E-06)
number of electron 44.9999993 magnetization
augmentation part 1.7552775 magnetization
Broyden mixing:
rms(total) = 0.84836E-04 rms(broyden)= 0.84815E-04
rms(prec ) = 0.10857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1912
8.7255 6.3193 4.0746 2.7402 2.4174 2.0786 1.1128 1.1128 1.2490 1.2490
0.9762 0.9762 1.2183 1.2183 1.1196 1.0363 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.49508302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84353501
PAW double counting = 3661.02510086 -3650.63874486
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.15596304
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34151214 eV
energy without entropy = -101.28509318 energy(sigma->0) = -101.32270582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1488267E-04 (-0.4886718E-07)
number of electron 44.9999993 magnetization
augmentation part 1.7552804 magnetization
Broyden mixing:
rms(total) = 0.67532E-04 rms(broyden)= 0.67434E-04
rms(prec ) = 0.80834E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2479
8.7882 6.7469 4.4375 2.7985 2.5125 2.1851 2.1851 1.1035 1.1035 1.3078
1.3078 1.1958 1.1958 0.9774 0.9774 1.0358 1.0358 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.49844931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84356609
PAW double counting = 3661.02888532 -3650.64253122
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.15264082
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34152702 eV
energy without entropy = -101.28510806 energy(sigma->0) = -101.32272070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1204429E-04 (-0.2923473E-07)
number of electron 44.9999993 magnetization
augmentation part 1.7552715 magnetization
Broyden mixing:
rms(total) = 0.41882E-04 rms(broyden)= 0.41853E-04
rms(prec ) = 0.48040E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2392
8.9459 6.9077 4.8116 3.0641 2.5870 2.3569 2.0520 1.0952 1.0952 1.2396
1.2396 1.3721 0.9760 0.9760 1.1501 1.1501 0.9831 0.9831 0.9271 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.50257023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84367741
PAW double counting = 3661.01501362 -3650.62865402
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.14864875
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34153907 eV
energy without entropy = -101.28512011 energy(sigma->0) = -101.32273275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2224149E-05 (-0.6609953E-08)
number of electron 44.9999993 magnetization
augmentation part 1.7552715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2679.12729516
-Hartree energ DENC = -4113.50208442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84363715
PAW double counting = 3661.01229382 -3650.62592585
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.14910491
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34154129 eV
energy without entropy = -101.28512233 energy(sigma->0) = -101.32273497
--------------------------------------------------------------------------------------------------------
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 -93.5342 2 -80.2176 3 -80.2697 4 -59.3272 5 -57.9820
6 -59.6559 7 -57.9338 8 -41.6558 9 -41.6113 10 -41.6278
11 -41.7235 12 -41.7147 13 -41.8010 14 -41.7379 15 -41.7352
16 -41.8511 17 -41.6040 18 -41.6452 19 -41.6741 20 -40.9280
E-fermi : -5.2084 XC(G=0): -0.5996 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0904 2.00000
2 -24.6013 2.00000
3 -17.5155 2.00000
4 -16.7520 2.00000
5 -16.5817 2.00000
6 -16.3964 2.00000
7 -12.7714 2.00000
8 -11.6542 2.00000
9 -10.8447 2.00000
10 -10.7377 2.00000
11 -10.4672 2.00000
12 -10.3715 2.00000
13 -9.9983 2.00000
14 -9.5897 2.00000
15 -9.3487 2.00000
16 -9.2284 2.00000
17 -8.8772 2.00000
18 -7.8598 2.00000
19 -7.3827 2.00000
20 -6.6882 2.00000
21 -6.3909 2.00000
22 -6.3222 2.00000
23 -5.2084 1.00000
24 -0.5410 -0.00000
25 -0.1036 -0.00000
26 -0.0596 -0.00000
27 0.2265 0.00000
28 0.3091 0.00000
29 0.3542 0.00000
30 0.4245 0.00000
31 0.5240 0.00000
32 0.7334 0.00000
33 0.7560 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
19.609 27.366 -0.007 0.004 0.007 -0.013 0.007 0.013
27.366 38.195 -0.009 0.005 0.010 -0.017 0.010 0.018
-0.007 -0.009 4.353 -0.000 0.001 8.120 -0.001 0.002
0.004 0.005 -0.000 4.347 0.001 -0.001 8.110 0.002
0.007 0.010 0.001 0.001 4.350 0.002 0.002 8.116
-0.013 -0.017 8.120 -0.001 0.002 15.159 -0.001 0.004
0.007 0.010 -0.001 8.110 0.002 -0.001 15.140 0.003
0.013 0.018 0.002 0.002 8.116 0.004 0.003 15.150
total augmentation occupancy for first ion, spin component: 1
9.793 -4.803 -0.988 0.823 0.790 0.418 -0.348 -0.348
-4.803 2.534 0.736 -0.604 -0.626 -0.285 0.234 0.249
-0.988 0.736 5.086 -0.271 0.168 -1.634 0.129 -0.130
0.823 -0.604 -0.271 4.308 0.163 0.130 -1.173 -0.109
0.790 -0.626 0.168 0.163 4.698 -0.131 -0.109 -1.425
0.418 -0.285 -1.634 0.130 -0.131 0.545 -0.053 0.064
-0.348 0.234 0.129 -1.173 -0.109 -0.053 0.336 0.051
-0.348 0.249 -0.130 -0.109 -1.425 0.064 0.051 0.453
------------------------ 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 677.28061 1127.88876 873.95744 91.08505 -313.34076 -142.67792
Hartree 1102.08434 1599.57855 1411.83751 83.16963 -230.82900 -104.34894
E(xc) -172.39831 -172.41421 -172.74008 0.06583 -0.21507 -0.12896
Local -2216.54563 -3166.25046 -2739.51906 -171.31520 535.21961 242.83518
n-local -65.32047 -67.57829 -65.55740 -1.50702 -1.79863 -1.92400
augment 8.03918 8.48655 8.69518 0.16262 0.61971 0.56607
Kinetic 661.43472 665.61207 677.27961 -2.05205 11.47746 5.66943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7400412 -2.9915182 -4.3612928 -0.3911349 1.1333213 -0.0091381
in kB -1.3316021 -1.0650984 -1.5527921 -0.1392594 0.4035070 -0.0032535
external PRESSURE = -1.3164975 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
-----------------------------------------------------------------------------------------------
0.642E+02 -.549E+02 0.497E+02 -.666E+02 0.567E+02 -.506E+02 0.294E+01 -.182E+01 0.110E+01 -.630E-04 0.339E-04 -.261E-04
-.812E+02 -.182E+03 -.986E+02 0.757E+02 0.209E+03 0.117E+03 0.515E+01 -.274E+02 -.185E+02 -.486E-03 0.158E-03 0.644E-04
0.131E+02 0.160E+03 0.678E+02 -.119E+01 -.172E+03 -.908E+02 -.121E+02 0.114E+02 0.228E+02 0.207E-03 0.315E-03 -.377E-03
-.213E+03 0.472E+02 0.133E+02 0.219E+03 -.501E+02 -.144E+02 -.588E+01 0.286E+01 0.122E+01 0.274E-05 -.233E-04 -.149E-04
0.108E+03 -.950E+02 -.446E+02 -.106E+03 0.936E+02 0.437E+02 -.265E+01 0.111E+01 0.997E+00 0.349E-04 -.155E-04 -.346E-04
0.748E+02 0.141E+03 -.139E+03 -.771E+02 -.145E+03 0.144E+03 0.233E+01 0.364E+01 -.514E+01 0.586E-04 0.111E-03 -.807E-04
0.291E+02 -.129E+02 0.142E+03 -.286E+02 0.122E+02 -.139E+03 -.499E+00 0.967E+00 -.287E+01 -.650E-05 -.126E-04 0.829E-04
-.331E+02 0.694E+02 -.948E+00 0.324E+02 -.751E+02 0.120E+01 0.642E+00 0.559E+01 -.209E+00 0.930E-06 -.411E-04 -.284E-05
-.552E+02 -.106E+02 0.589E+02 0.573E+02 0.120E+02 -.640E+02 -.209E+01 -.137E+01 0.504E+01 0.212E-04 0.251E-05 -.424E-04
-.701E+02 -.128E+02 -.452E+02 0.739E+02 0.143E+02 0.491E+02 -.376E+01 -.149E+01 -.397E+01 0.408E-04 0.182E-05 0.299E-04
0.712E+02 -.147E+02 0.247E+02 -.753E+02 0.146E+02 -.274E+02 0.439E+01 0.132E+00 0.282E+01 0.680E-04 -.431E-06 0.366E-04
0.359E+02 -.220E+01 -.644E+02 -.371E+02 0.674E+00 0.690E+02 0.130E+01 0.169E+01 -.481E+01 0.218E-04 0.304E-04 -.827E-04
0.422E+01 -.748E+02 -.125E+02 -.261E+01 0.804E+02 0.129E+02 -.145E+01 -.536E+01 -.366E+00 -.210E-04 -.930E-04 -.842E-05
0.142E+02 0.793E+02 0.301E+00 -.145E+02 -.843E+02 -.164E+01 0.398E+00 0.531E+01 0.132E+01 -.296E-06 -.516E-04 -.152E-04
-.276E+02 0.181E+02 -.704E+02 0.307E+02 -.177E+02 0.745E+02 -.317E+01 -.253E+00 -.438E+01 0.473E-04 0.113E-04 0.571E-04
0.700E+02 0.359E+01 -.366E+02 -.749E+02 -.188E+01 0.380E+02 0.500E+01 -.164E+01 -.161E+01 -.625E-04 0.368E-04 0.145E-04
-.756E+01 -.601E+02 0.432E+02 0.874E+01 0.648E+02 -.445E+02 -.121E+01 -.490E+01 0.144E+01 -.165E-04 -.575E-04 0.279E-04
-.304E+02 0.340E+02 0.589E+02 0.336E+02 -.372E+02 -.616E+02 -.323E+01 0.319E+01 0.287E+01 -.369E-04 0.335E-04 0.431E-04
0.617E+02 0.676E+01 0.442E+02 -.666E+02 -.766E+01 -.458E+02 0.500E+01 0.794E+00 0.168E+01 0.547E-04 0.979E-05 0.322E-04
-.189E+02 -.325E+02 0.101E+02 0.188E+02 0.324E+02 -.993E+01 0.121E-01 0.841E-02 -.381E-01 -.830E-05 -.210E-04 -.190E-05
-----------------------------------------------------------------------------------------------
0.887E+01 0.755E+01 0.569E+00 -.426E-13 -.213E-13 -.622E-13 -.886E+01 -.754E+01 -.585E+00 -.143E-03 0.428E-03 -.298E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.05881 6.96647 7.26608 0.508569 -0.015621 0.165856
9.57392 7.49387 7.79683 -0.317850 0.180552 -0.189305
7.92590 5.39263 7.75400 -0.125042 -0.344740 -0.174783
10.79577 6.80499 7.52148 0.016784 -0.079708 0.075965
6.75912 8.03720 8.05786 -0.511814 -0.288235 0.110547
7.42138 4.67614 8.87154 0.024825 -0.127099 0.188000
7.94622 7.08513 5.39690 0.008489 0.199958 -0.110956
10.66132 5.71408 7.56155 -0.067430 -0.105257 0.044911
11.19808 7.07163 6.53252 -0.020720 0.055053 -0.027290
11.52502 7.09434 8.29126 0.034283 0.029179 -0.025664
5.83064 7.99763 7.44889 0.234290 -0.024530 0.153159
6.49245 7.67419 9.07121 0.127985 0.160371 -0.197087
7.04787 9.08639 8.12600 0.156465 0.247504 0.061695
7.34134 3.60182 8.59946 0.034617 0.330168 -0.015508
8.08123 4.73932 9.76606 -0.012658 0.121936 -0.336060
6.41742 5.01921 9.18554 0.055854 0.073785 -0.145424
8.20020 8.12642 5.10633 -0.027929 -0.200851 0.120106
8.61282 6.42539 4.81668 -0.077268 -0.033459 0.197605
6.90854 6.91713 5.06046 0.096636 -0.104580 0.025833
10.57592 9.55024 6.64734 -0.138086 -0.074426 0.078399
-----------------------------------------------------------------------------------
total drift: 0.006075 0.011155 -0.015490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.3415412915 eV
energy without entropy= -101.2851223332 energy(sigma->0) = -101.32273497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 0.949 0.317 1.937
2 1.244 2.907 0.012 4.162
3 1.229 2.951 0.011 4.191
4 0.667 1.452 0.040 2.159
5 0.670 1.505 0.017 2.192
6 0.662 1.437 0.041 2.140
7 0.670 1.496 0.017 2.182
8 0.167 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.167 0.002 0.000 0.169
11 0.160 0.002 0.000 0.162
12 0.160 0.002 0.000 0.162
13 0.163 0.002 0.000 0.165
14 0.165 0.002 0.000 0.167
15 0.164 0.002 0.000 0.166
16 0.166 0.002 0.000 0.168
17 0.159 0.002 0.000 0.162
18 0.161 0.002 0.000 0.163
19 0.161 0.002 0.000 0.163
20 0.100 0.000 0.000 0.100
--------------------------------------------------
tot 7.87 12.72 0.45 21.05
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): 167.333
User time (sec): 152.795
System time (sec): 14.538
Elapsed time (sec): 168.400
Maximum memory used (kb): 840008.
Average memory used (kb): N/A
Minor page faults: 287391
Major page faults: 0
Voluntary context switches: 8253