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 2024.08.31 21:52:03
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.935 0.112 0.485-
2 0.410 0.842 0.834- 11 1.46
3 0.632 0.128 0.955- 9 1.46
4 0.868 0.368 0.924-
5 0.182 0.196 0.529-
6 0.170 0.937 0.617-
7 0.008 0.854 0.813-
8 0.433 0.701 0.643-
9 0.765 0.149 0.012- 3 1.46
10 0.382 0.672 0.921-
11 0.495 0.822 0.951- 2 1.46
12 0.722 0.266 0.522-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.934625550 0.111823260 0.485068100
0.410410260 0.842491850 0.833797910
0.632498770 0.128478670 0.954581170
0.867793350 0.368281930 0.923991770
0.181958740 0.195522540 0.528885800
0.169502410 0.937325490 0.616937600
0.007680930 0.854304370 0.813090970
0.432555890 0.700946230 0.643171430
0.765476180 0.148628270 0.011608420
0.381994590 0.672445210 0.921404320
0.494858940 0.821756450 0.951440840
0.722268350 0.265942330 0.522266720
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 26
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 2 8 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 27.0000 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 = 0.96E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.491130 0.928100 3.281838 0.241208
Thomas-Fermi vector in A = 1.494349
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
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 12
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.93462555 0.11182326 0.48506810
0.41041026 0.84249185 0.83379791
0.63249877 0.12847867 0.95458117
0.86779335 0.36828193 0.92399177
0.18195874 0.19552254 0.52888580
0.16950241 0.93732549 0.61693760
0.00768093 0.85430437 0.81309097
0.43255589 0.70094623 0.64317143
0.76547618 0.14862827 0.01160842
0.38199459 0.67244521 0.92140432
0.49485894 0.82175645 0.95144084
0.72226835 0.26594233 0.52226672
position of ions in cartesian coordinates (Angst):
9.34625550 1.11823260 4.85068100
4.10410260 8.42491850 8.33797910
6.32498770 1.28478670 9.54581170
8.67793350 3.68281930 9.23991770
1.81958740 1.95522540 5.28885800
1.69502410 9.37325490 6.16937600
0.07680930 8.54304370 8.13090970
4.32555890 7.00946230 6.43171430
7.65476180 1.48628270 0.11608420
3.81994590 6.72445210 9.21404320
4.94858940 8.21756450 9.51440840
7.22268350 2.65942330 5.22266720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 168557. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1229. kBytes
fftplans : 17620. kBytes
grid : 58880. kBytes
one-center: 73. kBytes
wavefun : 60755. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 27.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2280
Maximum index for augmentation-charges 2037 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1385333E+03 (-0.6122067E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -629.02995297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93553469
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.00041203
eigenvalues EBANDS = -111.25628619
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.53330383 eV
energy without entropy = 138.53289180 energy(sigma->0) = 138.53316649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) :-0.1200421E+03 (-0.1130509E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -629.02995297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93553469
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00450194
eigenvalues EBANDS = -231.29350682
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.49116924 eV
energy without entropy = 18.49567117 energy(sigma->0) = 18.49266988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3996130E+02 (-0.3644088E+02)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -629.02995297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93553469
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.02379429
eigenvalues EBANDS = -271.23551145
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.47012774 eV
energy without entropy = -21.44633346 energy(sigma->0) = -21.46219631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 958
total energy-change (2. order) :-0.2586879E+01 (-0.2393980E+01)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -629.02995297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93553469
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.04742196
eigenvalues EBANDS = -273.79876275
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.05700672 eV
energy without entropy = -24.00958476 energy(sigma->0) = -24.04119940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4952408E-01 (-0.4948132E-01)
number of electron 26.9999943 magnetization 10.6413922
augmentation part 0.7079788 magnetization 2.0565117
Broyden mixing:
rms(total) = 0.16652E+01 rms(broyden)= 0.16646E+01
rms(prec ) = 0.25385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -629.02995297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93553469
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.04763196
eigenvalues EBANDS = -273.84807683
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.10653080 eV
energy without entropy = -24.05889884 energy(sigma->0) = -24.09065348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5453578E+01 (-0.6292990E+01)
number of electron 27.0000014 magnetization 10.2384434
augmentation part -0.6438600 magnetization 2.9306665
Broyden mixing:
rms(total) = 0.31779E+01 rms(broyden)= 0.31765E+01
rms(prec ) = 0.52835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -684.22230076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.16864387
PAW double counting = 905.74865896 -873.65497391
entropy T*S EENTRO = -0.04311828
eigenvalues EBANDS = -236.28751046
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.56010904 eV
energy without entropy = -29.51699077 energy(sigma->0) = -29.54573628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 950
total energy-change (2. order) : 0.1388235E+02 (-0.7105882E+01)
number of electron 26.9999953 magnetization 9.6368031
augmentation part 0.4480159 magnetization 2.9484854
Broyden mixing:
rms(total) = 0.12451E+01 rms(broyden)= 0.12422E+01
rms(prec ) = 0.18807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4272
0.6220 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -652.37164882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78685523
PAW double counting = 882.76295523 -850.52688197
entropy T*S EENTRO = -0.01267249
eigenvalues EBANDS = -252.04685338
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.67775468 eV
energy without entropy = -15.66508219 energy(sigma->0) = -15.67353052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1094
total energy-change (2. order) :-0.1018425E+01 (-0.2927558E+00)
number of electron 26.9999962 magnetization 9.3845804
augmentation part 0.4050755 magnetization 2.7475209
Broyden mixing:
rms(total) = 0.89511E+00 rms(broyden)= 0.89219E+00
rms(prec ) = 0.12397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3338
0.6608 0.2221 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -654.87974900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.17733026
PAW double counting = 912.32982723 -880.24518155
entropy T*S EENTRO = 0.04321747
eigenvalues EBANDS = -248.85211511
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.69617920 eV
energy without entropy = -16.73939666 energy(sigma->0) = -16.71058502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.5972375E+00 (-0.3301299E-01)
number of electron 26.9999963 magnetization 8.3314350
augmentation part 0.4013463 magnetization 1.6255501
Broyden mixing:
rms(total) = 0.78226E+00 rms(broyden)= 0.78188E+00
rms(prec ) = 0.11157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
0.2506 0.7654 0.7654 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -656.25541867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.79993347
PAW double counting = 923.55330392 -891.47895358
entropy T*S EENTRO = 0.03255399
eigenvalues EBANDS = -247.67532734
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.29341668 eV
energy without entropy = -17.32597067 energy(sigma->0) = -17.30426801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.2336264E+01 (-0.2729249E+00)
number of electron 26.9999981 magnetization 7.9625410
augmentation part 0.1521133 magnetization 0.9490593
Broyden mixing:
rms(total) = 0.10143E+01 rms(broyden)= 0.10113E+01
rms(prec ) = 0.11474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
0.8238 0.8238 0.7151 0.2559 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -664.70561903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.70790460
PAW double counting = 969.16430781 -936.97133840
entropy T*S EENTRO = -0.05437332
eigenvalues EBANDS = -240.50105380
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.62968061 eV
energy without entropy = -19.57530730 energy(sigma->0) = -19.61155617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1816324E+01 (-0.1897532E+00)
number of electron 26.9999980 magnetization 7.8041952
augmentation part -0.0052853 magnetization 0.7196979
Broyden mixing:
rms(total) = 0.14172E+01 rms(broyden)= 0.14160E+01
rms(prec ) = 0.18657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
0.8283 0.8283 0.7464 0.2501 0.2833 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -665.44098658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.06272321
PAW double counting = 981.89617799 -949.71586783
entropy T*S EENTRO = 0.01615834
eigenvalues EBANDS = -240.99470177
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.44600511 eV
energy without entropy = -21.46216345 energy(sigma->0) = -21.45139122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.2057607E+00 (-0.5013612E-01)
number of electron 26.9999979 magnetization 7.6335406
augmentation part -0.0135650 magnetization 0.5326050
Broyden mixing:
rms(total) = 0.13519E+01 rms(broyden)= 0.13517E+01
rms(prec ) = 0.18467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
0.6624 0.6624 1.0503 0.7153 0.7153 0.3893 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -664.44639421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.41706989
PAW double counting = 984.14587096 -951.91367877
entropy T*S EENTRO = 0.03879282
eigenvalues EBANDS = -242.21239659
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.24024436 eV
energy without entropy = -21.27903718 energy(sigma->0) = -21.25317530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 970
total energy-change (2. order) : 0.4571747E-01 (-0.3967472E-01)
number of electron 26.9999970 magnetization 7.3723952
augmentation part 0.0788812 magnetization 0.3975499
Broyden mixing:
rms(total) = 0.80363E+00 rms(broyden)= 0.80251E+00
rms(prec ) = 0.11643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
0.7619 0.7619 0.9799 0.9799 0.2479 0.5726 0.5154 0.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -661.30190611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.30198236
PAW double counting = 984.00541348 -951.78932932
entropy T*S EENTRO = -0.04530098
eigenvalues EBANDS = -245.09587785
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.19452689 eV
energy without entropy = -21.14922590 energy(sigma->0) = -21.17942656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1907229E+01 (-0.1848770E+00)
number of electron 26.9999954 magnetization 7.3813879
augmentation part 0.2428522 magnetization 0.5110544
Broyden mixing:
rms(total) = 0.38180E+00 rms(broyden)= 0.37223E+00
rms(prec ) = 0.42567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
0.7364 0.7364 1.0095 1.0095 0.2479 0.5405 0.5405 0.4707 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -659.21335885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.68714429
PAW double counting = 990.97531018 -958.83919120
entropy T*S EENTRO = 0.00248785
eigenvalues EBANDS = -247.44463921
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.10175540 eV
energy without entropy = -23.10424325 energy(sigma->0) = -23.10258468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.1484045E+00 (-0.5848761E-02)
number of electron 26.9999953 magnetization 7.3215500
augmentation part 0.2267789 magnetization 0.4224838
Broyden mixing:
rms(total) = 0.40409E+00 rms(broyden)= 0.40348E+00
rms(prec ) = 0.47851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
0.7439 1.1521 1.1521 0.7631 0.7631 0.6261 0.6261 0.2479 0.5398 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -659.71793632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.57694408
PAW double counting = 991.58314716 -959.44901474
entropy T*S EENTRO = 0.02504482
eigenvalues EBANDS = -246.99883642
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.25015989 eV
energy without entropy = -23.27520471 energy(sigma->0) = -23.25850816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.1730901E+00 (-0.1869724E-01)
number of electron 26.9999958 magnetization 7.2255257
augmentation part 0.2977471 magnetization 0.3226738
Broyden mixing:
rms(total) = 0.38760E+00 rms(broyden)= 0.38585E+00
rms(prec ) = 0.44719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7779
1.2386 1.2626 1.2626 0.7532 0.7532 0.6968 0.6968 0.2479 0.5642 0.5642
0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -659.22272352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.24791207
PAW double counting = 987.89631112 -955.77027038
entropy T*S EENTRO = -0.02429607
eigenvalues EBANDS = -247.28067472
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.42324997 eV
energy without entropy = -23.39895390 energy(sigma->0) = -23.41515128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.6118154E+00 (-0.1845323E-01)
number of electron 26.9999969 magnetization 7.2382696
augmentation part 0.2471030 magnetization 0.4273762
Broyden mixing:
rms(total) = 0.31229E+00 rms(broyden)= 0.30600E+00
rms(prec ) = 0.34958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
1.1970 1.2777 1.2777 0.7542 0.7542 0.6924 0.6924 0.2479 0.5674 0.5674
0.5199 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -660.44348755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.73324647
PAW double counting = 992.77182452 -960.65059244
entropy T*S EENTRO = -0.06815304
eigenvalues EBANDS = -246.10839490
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.03506542 eV
energy without entropy = -23.96691237 energy(sigma->0) = -24.01234773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.8510139E-01 (-0.1283572E-02)
number of electron 26.9999967 magnetization 7.1276517
augmentation part 0.2563850 magnetization 0.2915912
Broyden mixing:
rms(total) = 0.26829E+00 rms(broyden)= 0.26821E+00
rms(prec ) = 0.30496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
1.4851 1.4265 0.7547 0.7547 1.0178 1.0178 0.2479 0.6743 0.6743 0.6835
0.5466 0.5466 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -660.50113837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.67337905
PAW double counting = 992.62390383 -960.50442717
entropy T*S EENTRO = -0.07258647
eigenvalues EBANDS = -246.06978920
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.12016681 eV
energy without entropy = -24.04758034 energy(sigma->0) = -24.09597132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.2675120E+00 (-0.1160827E-01)
number of electron 26.9999978 magnetization 7.1129839
augmentation part 0.1661551 magnetization 0.5746906
Broyden mixing:
rms(total) = 0.41619E+00 rms(broyden)= 0.41168E+00
rms(prec ) = 0.59544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
1.4956 1.4976 0.7544 0.7544 1.0049 1.0049 0.6636 0.6636 0.2479 0.6510
0.5495 0.5495 0.3115 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -660.86171497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.43039191
PAW double counting = 993.84914407 -961.72822934
entropy T*S EENTRO = -0.10802702
eigenvalues EBANDS = -245.69973499
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.38767880 eV
energy without entropy = -24.27965178 energy(sigma->0) = -24.35166980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1082
total energy-change (2. order) :-0.4310663E-01 (-0.1403980E-02)
number of electron 26.9999977 magnetization 7.1130862
augmentation part 0.1777295 magnetization 0.5465374
Broyden mixing:
rms(total) = 0.36236E+00 rms(broyden)= 0.36208E+00
rms(prec ) = 0.52492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
1.4918 1.5209 0.7543 0.7543 1.0059 1.0059 0.6624 0.6624 0.6387 0.5504
0.5504 0.2479 0.3256 0.1831 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -200.15604849
-Hartree energ DENC = -660.76941557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.39732746
PAW double counting = 993.94195620 -961.81794789
entropy T*S EENTRO = -0.10513228
eigenvalues EBANDS = -245.80806488
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.43078543 eV
energy without entropy = -24.32565315 energy(sigma->0) = -24.39574134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------