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 2024.08.23 00:20:59
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 = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.361 0.472 0.474- 3 1.68 2 1.73 7 1.87 5 1.92
2 0.437 0.508 0.516- 4 1.47 1 1.73
3 0.342 0.367 0.505- 6 1.42 1 1.68
4 0.508 0.499 0.494- 20 1.10 8 1.14 9 1.18 2 1.47
5 0.283 0.541 0.504- 12 1.10 13 1.10 11 1.11 1 1.92
6 0.370 0.321 0.580- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.369 0.465 0.350- 18 1.10 17 1.10 19 1.10 1 1.87
8 0.539 0.447 0.530- 4 1.14
9 0.525 0.488 0.419- 4 1.18
10 0.723 0.541 0.435-
11 0.237 0.512 0.475- 5 1.11
12 0.275 0.545 0.577- 5 1.10
13 0.288 0.609 0.478- 5 1.10
14 0.378 0.251 0.562- 6 1.10
15 0.418 0.351 0.601- 6 1.10
16 0.335 0.324 0.637- 6 1.10
17 0.375 0.532 0.322- 7 1.10
18 0.413 0.425 0.335- 7 1.10
19 0.325 0.433 0.319- 7 1.10
20 0.524 0.567 0.513- 4 1.10
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)
0.360896290 0.471627210 0.473883940
0.436808990 0.507540890 0.515844410
0.342404760 0.367192110 0.505413930
0.508099360 0.499329510 0.493839710
0.283214140 0.540586670 0.504026660
0.369750650 0.321454910 0.580092950
0.368705890 0.464867640 0.350078740
0.538917940 0.447027840 0.530127080
0.525269580 0.488469830 0.419433120
0.722502410 0.540567610 0.434768970
0.236948020 0.511514600 0.474904050
0.274937340 0.544975580 0.576595020
0.287641880 0.609051690 0.477668940
0.377801980 0.251251180 0.561550040
0.417758710 0.351214020 0.600753700
0.334958080 0.323638730 0.637230250
0.375433090 0.531731030 0.321767980
0.412923470 0.424565560 0.334709730
0.325027880 0.433275680 0.318723650
0.523936800 0.566658460 0.513353900
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= 34
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 = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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 = 0.74E-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 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)
0.36089629 0.47162721 0.47388394
0.43680899 0.50754089 0.51584441
0.34240476 0.36719211 0.50541393
0.50809936 0.49932951 0.49383971
0.28321414 0.54058667 0.50402666
0.36975065 0.32145491 0.58009295
0.36870589 0.46486764 0.35007874
0.53891794 0.44702784 0.53012708
0.52526958 0.48846983 0.41943312
0.72250241 0.54056761 0.43476897
0.23694802 0.51151460 0.47490405
0.27493734 0.54497558 0.57659502
0.28764188 0.60905169 0.47766894
0.37780198 0.25125118 0.56155004
0.41775871 0.35121402 0.60075370
0.33495808 0.32363873 0.63723025
0.37543309 0.53173103 0.32176798
0.41292347 0.42456556 0.33470973
0.32502788 0.43327568 0.31872365
0.52393680 0.56665846 0.51335390
position of ions in cartesian coordinates (Angst):
7.21792580 7.07440815 7.10825910
8.73617980 7.61311335 7.73766615
6.84809520 5.50788165 7.58120895
10.16198720 7.48994265 7.40759565
5.66428280 8.10880005 7.56039990
7.39501300 4.82182365 8.70139425
7.37411780 6.97301460 5.25118110
10.77835880 6.70541760 7.95190620
10.50539160 7.32704745 6.29149680
14.45004820 8.10851415 6.52153455
4.73896040 7.67271900 7.12356075
5.49874680 8.17463370 8.64892530
5.75283760 9.13577535 7.16503410
7.55603960 3.76876770 8.42325060
8.35517420 5.26821030 9.01130550
6.69916160 4.85458095 9.55845375
7.50866180 7.97596545 4.82651970
8.25846940 6.36848340 5.02064595
6.50055760 6.49913520 4.78085475
10.47873600 8.49987690 7.70030850
--------------------------------------------------------------------------------------------------------
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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. 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 1496
Maximum index for augmentation-charges 2270 (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) : 0.3686786E+03 (-0.9226819E+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 = 2544.32666437
-Hartree energ DENC = -3782.35571619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.52961656
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01496841
eigenvalues EBANDS = -252.41870922
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.67855988 eV
energy without entropy = 368.69352829 energy(sigma->0) = 368.68354935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2832204E+03 (-0.2668578E+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 = 2544.32666437
-Hartree energ DENC = -3782.35571619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.52961656
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03130275
eigenvalues EBANDS = -535.62275344
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.45818132 eV
energy without entropy = 85.48948407 energy(sigma->0) = 85.46861557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1721667E+03 (-0.1712801E+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 = 2544.32666437
-Hartree energ DENC = -3782.35571619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.52961656
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -707.76438137
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.70856282 eV
energy without entropy = -86.65214386 energy(sigma->0) = -86.68975650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2522513E+02 (-0.2515817E+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 = 2544.32666437
-Hartree energ DENC = -3782.35571619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.52961656
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -732.98951570
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.93369715 eV
energy without entropy = -111.87727819 energy(sigma->0) = -111.91489083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6718260E+00 (-0.6713391E+00)
number of electron 45.0000026 magnetization
augmentation part 2.0898863 magnetization
Broyden mixing:
rms(total) = 0.18612E+01 rms(broyden)= 0.18593E+01
rms(prec ) = 0.20357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3782.35571619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.52961656
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -733.66134168
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.60552313 eV
energy without entropy = -112.54910417 energy(sigma->0) = -112.58671681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1001014E+02 (-0.2456601E+01)
number of electron 45.0000020 magnetization
augmentation part 1.7897542 magnetization
Broyden mixing:
rms(total) = 0.90790E+00 rms(broyden)= 0.90765E+00
rms(prec ) = 0.96605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
1.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3876.91719829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.88993375
PAW double counting = 2022.58564919 -2012.00168843
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -633.43108793
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.59537958 eV
energy without entropy = -102.53896062 energy(sigma->0) = -102.57657326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1416515E+01 (-0.4035906E+00)
number of electron 45.0000019 magnetization
augmentation part 1.7332034 magnetization
Broyden mixing:
rms(total) = 0.44771E+00 rms(broyden)= 0.44760E+00
rms(prec ) = 0.47564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
1.3316 1.7028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3923.60427696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.63448525
PAW double counting = 2867.66906303 -2857.24742424
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -587.90972404
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17886484 eV
energy without entropy = -101.12244589 energy(sigma->0) = -101.16005852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4298391E+00 (-0.5406346E-01)
number of electron 45.0000019 magnetization
augmentation part 1.7525748 magnetization
Broyden mixing:
rms(total) = 0.11937E+00 rms(broyden)= 0.11935E+00
rms(prec ) = 0.14284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.3025 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3946.88984250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.04285302
PAW double counting = 3332.51445576 -3322.05968909
entropy T*S EENTRO = -0.05099230
eigenvalues EBANDS = -565.64124174
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.74902576 eV
energy without entropy = -100.69803347 energy(sigma->0) = -100.73202833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4633877E-01 (-0.4756240E-01)
number of electron 45.0000017 magnetization
augmentation part 1.6676465 magnetization
Broyden mixing:
rms(total) = 0.40516E+00 rms(broyden)= 0.40448E+00
rms(prec ) = 0.49600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.2801 1.1535 1.1535 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3962.70848611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.82183242
PAW double counting = 3501.09440706 -3490.66831424
entropy T*S EENTRO = -0.07954237
eigenvalues EBANDS = -550.49801482
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.70268700 eV
energy without entropy = -100.62314462 energy(sigma->0) = -100.67617287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.6957637E-01 (-0.4987886E-01)
number of electron 45.0000019 magnetization
augmentation part 1.7427416 magnetization
Broyden mixing:
rms(total) = 0.51279E-01 rms(broyden)= 0.47677E-01
rms(prec ) = 0.71283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.1507 1.6889 1.0722 1.0722 0.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3961.03543476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.78911354
PAW double counting = 3490.67871945 -3480.23966869
entropy T*S EENTRO = -0.04127939
eigenvalues EBANDS = -552.11999185
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.63311062 eV
energy without entropy = -100.59183123 energy(sigma->0) = -100.61935083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5987635E-02 (-0.8014415E-03)
number of electron 45.0000019 magnetization
augmentation part 1.7370766 magnetization
Broyden mixing:
rms(total) = 0.21405E-01 rms(broyden)= 0.21335E-01
rms(prec ) = 0.36689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
2.3721 2.3721 1.1617 1.0475 1.0475 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3965.69505251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.88876854
PAW double counting = 3477.69994639 -3467.24072149
entropy T*S EENTRO = -0.05169376
eigenvalues EBANDS = -547.57577651
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.63909826 eV
energy without entropy = -100.58740450 energy(sigma->0) = -100.62186701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.4185060E-02 (-0.6984521E-03)
number of electron 45.0000018 magnetization
augmentation part 1.7281258 magnetization
Broyden mixing:
rms(total) = 0.42213E-01 rms(broyden)= 0.42167E-01
rms(prec ) = 0.54176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
2.5821 2.5821 1.2470 1.2470 1.0344 1.0344 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3971.75663217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.04343941
PAW double counting = 3464.01450871 -3453.54816753
entropy T*S EENTRO = -0.06057435
eigenvalues EBANDS = -541.66291835
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.63491320 eV
energy without entropy = -100.57433884 energy(sigma->0) = -100.61472175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7730612E-03 (-0.3019734E-03)
number of electron 45.0000019 magnetization
augmentation part 1.7363126 magnetization
Broyden mixing:
rms(total) = 0.15283E-01 rms(broyden)= 0.15100E-01
rms(prec ) = 0.21999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
3.1421 2.5160 1.5228 1.2910 1.0478 1.0478 1.0295 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3975.06529035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.10721125
PAW double counting = 3456.83969251 -3446.37035480
entropy T*S EENTRO = -0.05002982
eigenvalues EBANDS = -538.43234611
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.63568626 eV
energy without entropy = -100.58565644 energy(sigma->0) = -100.61900965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3614640E-02 (-0.1827899E-03)
number of electron 45.0000019 magnetization
augmentation part 1.7364714 magnetization
Broyden mixing:
rms(total) = 0.15936E-01 rms(broyden)= 0.15929E-01
rms(prec ) = 0.20444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
3.8738 2.4471 1.7250 1.1202 1.1202 1.2197 1.0687 1.0687 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3977.45474514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13977266
PAW double counting = 3453.96740251 -3443.49547339
entropy T*S EENTRO = -0.05022859
eigenvalues EBANDS = -536.08146003
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.63930090 eV
energy without entropy = -100.58907231 energy(sigma->0) = -100.62255804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4640016E-02 (-0.6471852E-04)
number of electron 45.0000019 magnetization
augmentation part 1.7359937 magnetization
Broyden mixing:
rms(total) = 0.13998E-01 rms(broyden)= 0.13998E-01
rms(prec ) = 0.17635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
5.1203 2.4870 2.4870 1.5439 1.1234 1.1234 0.9751 1.0137 1.0137 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3978.79034767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15036532
PAW double counting = 3452.26114817 -3441.78876632
entropy T*S EENTRO = -0.05039020
eigenvalues EBANDS = -534.76138129
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.64394092 eV
energy without entropy = -100.59355071 energy(sigma->0) = -100.62714418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6190180E-02 (-0.6460834E-04)
number of electron 45.0000019 magnetization
augmentation part 1.7337467 magnetization
Broyden mixing:
rms(total) = 0.25505E-02 rms(broyden)= 0.24720E-02
rms(prec ) = 0.37740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
5.5738 2.9369 2.3077 1.5024 1.2923 1.2923 1.0687 1.0687 1.0967 0.9177
0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3979.88000262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15348043
PAW double counting = 3453.65629887 -3443.18306853
entropy T*S EENTRO = -0.05305003
eigenvalues EBANDS = -533.67922029
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65013110 eV
energy without entropy = -100.59708106 energy(sigma->0) = -100.63244775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3801590E-02 (-0.3300999E-04)
number of electron 45.0000019 magnetization
augmentation part 1.7336179 magnetization
Broyden mixing:
rms(total) = 0.16650E-02 rms(broyden)= 0.16515E-02
rms(prec ) = 0.25174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8454
6.4199 3.3337 2.2879 2.2879 1.3212 1.3212 1.0767 1.0767 1.0200 1.0200
0.8992 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3979.98335944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14399750
PAW double counting = 3453.89157839 -3443.41800193
entropy T*S EENTRO = -0.05335147
eigenvalues EBANDS = -533.57022681
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65393269 eV
energy without entropy = -100.60058121 energy(sigma->0) = -100.63614886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2539815E-02 (-0.2612640E-04)
number of electron 45.0000019 magnetization
augmentation part 1.7333020 magnetization
Broyden mixing:
rms(total) = 0.23048E-02 rms(broyden)= 0.23020E-02
rms(prec ) = 0.29602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8641
6.9114 3.7770 2.3908 2.3908 0.0801 1.1733 1.1733 1.3526 1.0110 1.0110
1.0392 1.0392 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.09297742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14089205
PAW double counting = 3454.79345279 -3444.31971962
entropy T*S EENTRO = -0.05360161
eigenvalues EBANDS = -533.45994977
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65647250 eV
energy without entropy = -100.60287089 energy(sigma->0) = -100.63860530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6282488E-03 (-0.5630615E-05)
number of electron 45.0000019 magnetization
augmentation part 1.7331625 magnetization
Broyden mixing:
rms(total) = 0.25298E-02 rms(broyden)= 0.25294E-02
rms(prec ) = 0.31346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
7.3160 3.8791 2.4944 2.4944 0.0801 1.4066 1.4066 1.0820 1.0820 1.3141
1.0304 1.0304 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.11403096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14021994
PAW double counting = 3454.59190002 -3444.11830374
entropy T*S EENTRO = -0.05363012
eigenvalues EBANDS = -533.43868697
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65710075 eV
energy without entropy = -100.60347063 energy(sigma->0) = -100.63922404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5652720E-03 (-0.3977283E-05)
number of electron 45.0000019 magnetization
augmentation part 1.7332865 magnetization
Broyden mixing:
rms(total) = 0.17940E-02 rms(broyden)= 0.17938E-02
rms(prec ) = 0.23027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
8.0189 4.5197 2.5646 2.5646 2.0177 0.0801 1.3609 1.0566 1.0566 1.1353
1.1353 1.0239 1.0239 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.14232909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14006744
PAW double counting = 3454.06442935 -3443.59094662
entropy T*S EENTRO = -0.05354302
eigenvalues EBANDS = -533.41077515
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65766602 eV
energy without entropy = -100.60412300 energy(sigma->0) = -100.63981835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2593947E-03 (-0.1661685E-05)
number of electron 45.0000019 magnetization
augmentation part 1.7336643 magnetization
Broyden mixing:
rms(total) = 0.61244E-03 rms(broyden)= 0.59980E-03
rms(prec ) = 0.72993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
8.2110 4.7148 2.5424 2.5424 2.1032 0.0801 1.4187 1.4187 1.0248 1.0248
1.2535 1.0104 1.0104 1.0386 1.0386 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.12216626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13914470
PAW double counting = 3453.91234618 -3443.43896862
entropy T*S EENTRO = -0.05305931
eigenvalues EBANDS = -533.43065319
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65792542 eV
energy without entropy = -100.60486611 energy(sigma->0) = -100.64023898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1127726E-03 (-0.4607703E-06)
number of electron 45.0000019 magnetization
augmentation part 1.7337274 magnetization
Broyden mixing:
rms(total) = 0.79446E-03 rms(broyden)= 0.79338E-03
rms(prec ) = 0.99341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
8.5520 5.2522 2.7876 2.6588 2.0902 2.0902 0.0801 1.0328 1.0328 1.2320
1.2320 1.2592 1.0047 1.0047 0.8979 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.11711825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13892013
PAW double counting = 3454.00678594 -3443.53334246
entropy T*S EENTRO = -0.05298576
eigenvalues EBANDS = -533.43572887
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65803819 eV
energy without entropy = -100.60505243 energy(sigma->0) = -100.64037627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.8949861E-04 (-0.3839669E-06)
number of electron 45.0000019 magnetization
augmentation part 1.7335762 magnetization
Broyden mixing:
rms(total) = 0.17986E-03 rms(broyden)= 0.17618E-03
rms(prec ) = 0.21274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
8.6435 5.4876 3.2417 2.3558 2.3558 1.8546 0.0801 1.4138 1.4138 1.0308
1.0308 1.2232 1.2232 1.0417 1.0417 0.9657 0.9657 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.12575980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13907905
PAW double counting = 3454.03823370 -3443.56477950
entropy T*S EENTRO = -0.05316369
eigenvalues EBANDS = -533.42716852
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65812769 eV
energy without entropy = -100.60496399 energy(sigma->0) = -100.64040646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2740187E-04 (-0.7659789E-07)
number of electron 45.0000019 magnetization
augmentation part 1.7335985 magnetization
Broyden mixing:
rms(total) = 0.94362E-04 rms(broyden)= 0.94330E-04
rms(prec ) = 0.12336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0609
8.8322 5.8890 3.7257 2.6074 2.3554 1.8758 1.8758 0.0801 1.2951 1.2951
1.0531 1.0531 1.1753 1.1753 1.0277 1.0277 0.9622 0.9622 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.12784598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13911694
PAW double counting = 3454.04016571 -3443.56669839
entropy T*S EENTRO = -0.05313979
eigenvalues EBANDS = -533.42518467
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65815509 eV
energy without entropy = -100.60501530 energy(sigma->0) = -100.64044183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2170775E-04 (-0.5817075E-07)
number of electron 45.0000019 magnetization
augmentation part 1.7335970 magnetization
Broyden mixing:
rms(total) = 0.83019E-04 rms(broyden)= 0.82979E-04
rms(prec ) = 0.10005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0695
8.9413 6.1464 4.1460 2.4469 2.4469 2.0444 1.8808 0.0801 1.3414 1.3414
1.0539 1.0539 1.1812 1.1812 1.1128 1.1128 1.0226 1.0226 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.12921582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13906798
PAW double counting = 3454.04976021 -3443.57630048
entropy T*S EENTRO = -0.05313962
eigenvalues EBANDS = -533.42378015
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65817680 eV
energy without entropy = -100.60503718 energy(sigma->0) = -100.64046359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6280875E-05 (-0.9678115E-08)
number of electron 45.0000019 magnetization
augmentation part 1.7335970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2544.32666437
-Hartree energ DENC = -3980.13019384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.13907887
PAW double counting = 3454.03864039 -3443.56517880
entropy T*S EENTRO = -0.05316004
eigenvalues EBANDS = -533.42280074
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.65818308 eV
energy without entropy = -100.60502304 energy(sigma->0) = -100.64046307
--------------------------------------------------------------------------------------------------------
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 -93.7386 2 -80.1863 3 -80.1811 4 -59.7874 5 -58.1175
6 -59.4588 7 -57.8491 8 -41.7121 9 -41.4193 10 -41.5887
11 -41.7406 12 -41.7002 13 -41.7020 14 -41.7356 15 -41.7406
16 -41.7165 17 -41.6947 18 -41.6956 19 -41.6503 20 -41.7624
E-fermi : -5.9065 XC(G=0): -0.6316 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9209 2.00000
2 -24.3037 2.00000
3 -17.4538 2.00000
4 -16.6289 2.00000
5 -16.5319 2.00000
6 -16.4340 2.00000
7 -12.6660 2.00000
8 -11.6510 2.00000
9 -10.7599 2.00000
10 -10.6599 2.00000
11 -10.3540 2.00000
12 -10.1327 2.00000
13 -9.8660 2.00000
14 -9.5207 2.00000
15 -9.4053 2.00000
16 -9.2685 2.00000
17 -8.8658 2.00000
18 -7.8023 2.00000
19 -7.3791 2.00000
20 -6.6264 2.00000
21 -6.4742 2.00045
22 -6.0538 1.94409
23 -5.9130 1.05546
24 -0.6647 -0.00000
25 -0.3738 0.00000
26 -0.0568 0.00000
27 0.1542 0.00000
28 0.2303 0.00000
29 0.3210 0.00000
30 0.3741 0.00000
31 0.4814 0.00000
32 0.5830 0.00000
33 0.6323 0.00000
34 0.7472 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
19.621 27.382 0.002 0.015 0.007 0.004 0.029 0.013
27.382 38.218 0.003 0.021 0.009 0.006 0.040 0.018
0.002 0.003 4.350 -0.000 0.002 8.115 -0.000 0.004
0.015 0.021 -0.000 4.347 0.002 -0.000 8.110 0.003
0.007 0.009 0.002 0.002 4.347 0.004 0.003 8.109
0.004 0.006 8.115 -0.000 0.004 15.150 -0.000 0.008
0.029 0.040 -0.000 8.110 0.003 -0.000 15.140 0.005
0.013 0.018 0.004 0.003 8.109 0.008 0.005 15.139
total augmentation occupancy for first ion, spin component: 1
8.818 -4.232 -1.110 0.357 0.409 0.465 -0.164 -0.183
-4.232 2.221 0.745 -0.384 -0.379 -0.293 0.147 0.145
-1.110 0.745 4.541 -0.252 0.336 -1.412 0.106 -0.210
0.357 -0.384 -0.252 3.971 0.017 0.104 -1.069 -0.064
0.409 -0.379 0.336 0.017 4.357 -0.212 -0.067 -1.306
0.465 -0.293 -1.412 0.104 -0.212 0.461 -0.041 0.096
-0.164 0.147 0.106 -1.069 -0.067 -0.041 0.305 0.036
-0.183 0.145 -0.210 -0.064 -1.306 0.096 0.036 0.411
------------------------ 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 761.62803 954.13203 828.56603 87.96447 -303.32556 56.19053
Hartree 1169.08925 1449.17131 1361.85568 76.77872 -219.13134 28.20729
E(xc) -171.51127 -171.82243 -171.98085 0.04346 -0.19575 0.14267
Local -2365.37882 -2845.76949 -2643.27936 -161.36572 513.20462 -77.69849
n-local -63.62235 -68.01612 -65.43108 -1.83342 -1.95260 -0.67384
augment 7.68228 8.82245 8.62320 0.23055 0.63802 -0.14833
Kinetic 649.10034 668.05418 676.07677 -0.64689 10.12541 -5.57931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3270334 -3.7425597 -3.8840930 1.1711809 -0.6371895 0.4405172
in kB -4.0328703 -1.3324987 -1.3828902 0.4169866 -0.2268646 0.1568415
external PRESSURE = -2.2494197 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
-----------------------------------------------------------------------------------------------
0.528E+02 -.686E+02 0.301E+02 -.555E+02 0.671E+02 -.355E+02 0.328E+01 0.131E+01 0.523E+01 0.156E-04 -.252E-03 -.199E-04
-.484E+02 -.127E+03 -.107E+03 0.389E+02 0.143E+03 0.128E+03 0.873E+01 -.163E+02 -.211E+02 -.622E-03 -.284E-03 -.266E-04
0.149E+03 0.147E+03 0.632E+02 -.171E+03 -.157E+03 -.858E+02 0.224E+02 0.107E+02 0.228E+02 0.372E-03 0.815E-04 0.134E-03
-.196E+03 -.952E+01 0.179E+02 0.203E+03 0.100E+02 -.193E+02 -.652E+01 -.270E+00 0.344E+00 -.586E-03 -.114E-03 0.624E-04
0.111E+03 -.821E+02 -.223E+02 -.109E+03 0.807E+02 0.218E+02 -.157E+01 0.161E+01 0.620E+00 0.337E-03 -.271E-03 -.539E-04
-.281E+02 0.147E+03 -.147E+03 0.306E+02 -.150E+03 0.152E+03 -.250E+01 0.337E+01 -.508E+01 -.176E-03 0.256E-03 -.318E-03
0.148E+02 -.619E+01 0.146E+03 -.155E+02 0.622E+01 -.144E+03 0.696E+00 0.515E-01 -.265E+01 -.625E-04 -.119E-03 0.331E-03
-.597E+02 0.376E+02 -.285E+02 0.615E+02 -.405E+02 0.309E+02 -.293E+01 0.346E+01 -.233E+01 -.946E-04 -.418E-04 0.200E-04
-.460E+02 0.386E+01 0.561E+02 0.462E+02 -.416E+01 -.589E+02 -.152E+01 0.609E+00 0.422E+01 -.115E-03 -.326E-04 -.106E-04
-.120E+02 -.189E+01 0.171E+01 0.120E+02 0.189E+01 -.171E+01 -.109E-01 -.366E-02 0.146E-02 -.488E-04 -.108E-04 0.734E-05
0.720E+02 0.775E+01 0.194E+02 -.759E+02 -.985E+01 -.214E+02 0.443E+01 0.199E+01 0.200E+01 0.947E-04 -.365E-04 -.147E-05
0.308E+02 -.200E+02 -.636E+02 -.316E+02 0.204E+02 0.689E+02 0.840E+00 -.330E+00 -.529E+01 0.593E-04 -.377E-04 -.145E-04
0.162E+02 -.697E+02 0.167E+02 -.158E+02 0.746E+02 -.185E+02 -.395E+00 -.498E+01 0.190E+01 0.475E-04 -.416E-04 -.485E-05
-.114E+02 0.805E+02 -.275E+00 0.122E+02 -.858E+02 -.112E+01 -.819E+00 0.538E+01 0.142E+01 -.366E-04 0.168E-03 -.117E-04
-.570E+02 0.535E+01 -.447E+02 0.619E+02 -.317E+01 0.463E+02 -.486E+01 -.226E+01 -.159E+01 -.140E-03 -.103E-04 -.889E-04
0.395E+02 0.181E+02 -.682E+02 -.430E+02 -.180E+02 0.725E+02 0.348E+01 -.141E+00 -.430E+01 0.735E-04 0.336E-04 -.147E-03
-.441E+01 -.566E+02 0.498E+02 0.510E+01 0.616E+02 -.520E+02 -.667E+00 -.494E+01 0.213E+01 -.247E-04 -.916E-04 0.682E-04
-.462E+02 0.350E+02 0.450E+02 0.507E+02 -.381E+02 -.463E+02 -.437E+01 0.302E+01 0.117E+01 -.104E-03 0.280E-04 0.733E-04
0.499E+02 0.252E+02 0.522E+02 -.542E+02 -.275E+02 -.545E+02 0.427E+01 0.235E+01 0.235E+01 0.851E-04 0.214E-04 0.946E-04
-.472E+02 -.642E+02 -.166E+02 0.494E+02 0.693E+02 0.181E+02 -.147E+01 -.532E+01 -.155E+01 -.105E-03 -.171E-05 0.211E-04
-----------------------------------------------------------------------------------------------
-.205E+02 0.621E+00 -.265E+00 -.284E-13 -.426E-13 0.711E-13 0.205E+02 -.635E+00 0.256E+00 -.103E-02 -.757E-03 0.115E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.21793 7.07441 7.10826 0.601650 -0.217773 -0.153565
8.73618 7.61311 7.73767 -0.722266 -1.070714 -0.523555
6.84810 5.50788 7.58121 0.315760 0.294420 0.140121
10.16199 7.48994 7.40760 0.193868 0.231763 -1.016950
5.66428 8.10880 7.56040 0.551646 0.155861 0.168005
7.39501 4.82182 8.70139 0.039245 0.051242 0.003735
7.37412 6.97301 5.25118 0.013523 0.083879 0.096976
10.77836 6.70542 7.95191 -1.155173 0.546220 0.039811
10.50539 7.32705 6.29150 -1.296299 0.307483 1.458717
14.45005 8.10851 6.52153 -0.011075 -0.001342 0.001651
4.73896 7.67272 7.12356 0.535096 -0.113312 0.020025
5.49875 8.17463 8.64893 0.077139 0.031870 -0.064915
5.75284 9.13578 7.16503 0.013618 -0.051477 0.093184
7.55604 3.76877 8.42325 0.008088 -0.000732 0.023364
8.35517 5.26821 9.01131 -0.000956 -0.077418 0.046574
6.69916 4.85458 9.55845 -0.011017 0.001901 -0.020843
7.50866 7.97597 4.82652 0.026306 0.049243 -0.132530
8.25847 6.36848 5.02065 0.119870 -0.058227 -0.170983
6.50056 6.49914 4.78085 -0.008880 0.024781 0.058940
10.47874 8.49988 7.70031 0.709858 -0.187667 -0.067761
-----------------------------------------------------------------------------------
total drift: 0.003512 -0.014901 -0.008098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -100.6581830778 eV
energy without entropy= -100.6050230407 energy(sigma->0) = -100.64046307
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.668 0.906 0.286 1.861
2 1.234 2.893 0.009 4.136
3 1.241 2.923 0.012 4.176
4 0.657 1.385 0.034 2.077
5 0.669 1.480 0.017 2.165
6 0.666 1.449 0.041 2.156
7 0.672 1.509 0.017 2.198
8 0.158 0.002 0.000 0.160
9 0.151 0.002 0.000 0.153
10 0.099 0.000 0.000 0.099
11 0.158 0.002 0.000 0.161
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.163
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.168
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.165
18 0.163 0.002 0.000 0.165
19 0.161 0.002 0.000 0.163
20 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 7.85 12.57 0.42 20.84
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 56.638
User time (sec): 52.443
System time (sec): 4.194
Elapsed time (sec): 57.883
Maximum memory used (kb): 1151224.
Average memory used (kb): N/A
Minor page faults: 157658
Major page faults: 0
Voluntary context switches: 6117