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 0.289 0.418 0.214- 10 0.92 2 1.80
2 0.368 0.466 0.060- 11 1.57 1 1.80
3 0.789 0.686 0.107-
4 0.666 0.136 0.703-
5 0.310 0.129 0.160-
6 0.832 0.257 0.518- 12 0.99
7 0.959 0.710 0.774-
8 0.621 0.448 0.573-
9 0.447 0.789 0.767-
10 0.321 0.417 0.300- 1 0.92
11 0.506 0.514 0.118- 2 1.57
12 0.735 0.241 0.524- 6 0.99
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)
0.288703970 0.417598460 0.213998630
0.368468280 0.466323460 0.059960910
0.789203690 0.686398050 0.106723830
0.665990510 0.135608780 0.703464940
0.309974680 0.128635200 0.160447480
0.832090430 0.257475890 0.518487700
0.959002240 0.709838540 0.773510430
0.621172580 0.447717350 0.572892600
0.446848960 0.789122400 0.767261260
0.320578740 0.417356100 0.300354380
0.506098090 0.513662110 0.118241960
0.734660910 0.241443940 0.523530860
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)
0.28870397 0.41759846 0.21399863
0.36846828 0.46632346 0.05996091
0.78920369 0.68639805 0.10672383
0.66599051 0.13560878 0.70346494
0.30997468 0.12863520 0.16044748
0.83209043 0.25747589 0.51848770
0.95900224 0.70983854 0.77351043
0.62117258 0.44771735 0.57289260
0.44684896 0.78912240 0.76726126
0.32057874 0.41735610 0.30035438
0.50609809 0.51366211 0.11824196
0.73466091 0.24144394 0.52353086
position of ions in cartesian coordinates (Angst):
2.88703970 4.17598460 2.13998630
3.68468280 4.66323460 0.59960910
7.89203690 6.86398050 1.06723830
6.65990510 1.35608780 7.03464940
3.09974680 1.28635200 1.60447480
8.32090430 2.57475890 5.18487700
9.59002240 7.09838540 7.73510430
6.21172580 4.47717350 5.72892600
4.46848960 7.89122400 7.67261260
3.20578740 4.17356100 3.00354380
5.06098090 5.13662110 1.18241960
7.34660910 2.41443940 5.23530860
--------------------------------------------------------------------------------------------------------
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 168556. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1228. 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 2275
Maximum index for augmentation-charges 2042 (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 : 952
total energy-change (2. order) : 0.1360953E+03 (-0.6553651E+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 = -70.35421064
-Hartree energ DENC = -727.12231697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96805145
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00472248
eigenvalues EBANDS = -147.43114049
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.09530565 eV
energy without entropy = 136.10002813 energy(sigma->0) = 136.09687981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1406
total energy-change (2. order) :-0.1311301E+03 (-0.1239154E+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 = -70.35421064
-Hartree energ DENC = -727.12231697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96805145
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01067944
eigenvalues EBANDS = -278.57660702
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.96524104 eV
energy without entropy = 4.95456160 energy(sigma->0) = 4.96168123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.3814656E+02 (-0.3652303E+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 = -70.35421064
-Hartree energ DENC = -727.12231697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96805145
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.00581711
eigenvalues EBANDS = -316.71830823
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.18132250 eV
energy without entropy = -33.18713961 energy(sigma->0) = -33.18326154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1649688E+01 (-0.1646091E+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 = -70.35421064
-Hartree energ DENC = -727.12231697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96805145
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.00580611
eigenvalues EBANDS = -318.36798545
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.83101072 eV
energy without entropy = -34.83681683 energy(sigma->0) = -34.83294609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) :-0.2585109E-01 (-0.2584373E-01)
number of electron 27.0000011 magnetization 8.8299167
augmentation part 0.8718984 magnetization 3.9270355
Broyden mixing:
rms(total) = 0.20409E+01 rms(broyden)= 0.20398E+01
rms(prec ) = 0.29658E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -727.12231697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96805145
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.00580643
eigenvalues EBANDS = -318.39383685
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.85686180 eV
energy without entropy = -34.86266824 energy(sigma->0) = -34.85879728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1338126E+02 (-0.1614101E+02)
number of electron 27.0000022 magnetization 8.1739714
augmentation part 0.0328364 magnetization 3.2680421
Broyden mixing:
rms(total) = 0.25374E+01 rms(broyden)= 0.25361E+01
rms(prec ) = 0.47142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5306
0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -794.93746287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.25890847
PAW double counting = 993.61639710 -961.67513802
entropy T*S EENTRO = 0.04323981
eigenvalues EBANDS = -257.31387803
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.47560416 eV
energy without entropy = -21.51884397 energy(sigma->0) = -21.49001743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1633820E+01 (-0.1064695E+02)
number of electron 27.0000019 magnetization 6.9482505
augmentation part 0.6436635 magnetization 1.9564153
Broyden mixing:
rms(total) = 0.10699E+01 rms(broyden)= 0.10678E+01
rms(prec ) = 0.20195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
0.9030 0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -771.80834672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.57646460
PAW double counting = 1022.48823828 -990.77126397
entropy T*S EENTRO = 0.00640392
eigenvalues EBANDS = -270.86560949
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.84178399 eV
energy without entropy = -19.84818791 energy(sigma->0) = -19.84391863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.3773956E+01 (-0.4598278E+00)
number of electron 27.0000014 magnetization 6.8345060
augmentation part 0.3351080 magnetization 0.7907433
Broyden mixing:
rms(total) = 0.92168E+00 rms(broyden)= 0.91891E+00
rms(prec ) = 0.11059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4394
0.9112 0.2878 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -782.71903272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.23974740
PAW double counting = 1144.38819754 -1112.79431757
entropy T*S EENTRO = -0.09804141
eigenvalues EBANDS = -259.16462309
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.61574048 eV
energy without entropy = -23.51769906 energy(sigma->0) = -23.58306001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1151250E+01 (-0.9258845E-01)
number of electron 27.0000016 magnetization 6.7713885
augmentation part 0.3929538 magnetization 1.4847469
Broyden mixing:
rms(total) = 0.89872E+00 rms(broyden)= 0.89810E+00
rms(prec ) = 0.94564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3895
0.8981 0.3214 0.1988 0.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -782.31719521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.62463602
PAW double counting = 1156.80105847 -1125.18154248
entropy T*S EENTRO = -0.02862845
eigenvalues EBANDS = -260.19764830
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.76699057 eV
energy without entropy = -24.73836212 energy(sigma->0) = -24.75744776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2205995E-01 (-0.5997531E-02)
number of electron 27.0000016 magnetization 5.8411836
augmentation part 0.4005538 magnetization 0.6537147
Broyden mixing:
rms(total) = 0.86956E+00 rms(broyden)= 0.86950E+00
rms(prec ) = 0.91148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
0.9182 0.6495 0.6495 0.2453 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -782.60467638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.73073711
PAW double counting = 1159.76934249 -1128.15072321
entropy T*S EENTRO = -0.02646824
eigenvalues EBANDS = -260.03959167
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.78905053 eV
energy without entropy = -24.76258228 energy(sigma->0) = -24.78022778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 926
total energy-change (2. order) :-0.3204066E+00 (-0.1564135E+00)
number of electron 27.0000015 magnetization 4.7431627
augmentation part 0.3633146 magnetization -0.2356622
Broyden mixing:
rms(total) = 0.58758E+00 rms(broyden)= 0.58745E+00
rms(prec ) = 0.76095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
0.8253 0.8253 0.8463 0.2484 0.5776 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -786.97075980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94900270
PAW double counting = 1195.06965614 -1163.40916816
entropy T*S EENTRO = -0.03454883
eigenvalues EBANDS = -257.24596860
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.10945717 eV
energy without entropy = -25.07490834 energy(sigma->0) = -25.09794089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 970
total energy-change (2. order) :-0.1006935E+01 (-0.6111412E+00)
number of electron 27.0000015 magnetization 3.8911202
augmentation part 0.3777576 magnetization 0.3237512
Broyden mixing:
rms(total) = 0.51357E+00 rms(broyden)= 0.51351E+00
rms(prec ) = 0.65727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
0.6881 0.6881 0.8371 0.8371 0.2476 0.8180 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -789.51572177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.98739154
PAW double counting = 1237.77466940 -1206.03715315
entropy T*S EENTRO = -0.06545093
eigenvalues EBANDS = -255.79245634
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.11639186 eV
energy without entropy = -26.05094093 energy(sigma->0) = -26.09457488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1058
total energy-change (2. order) :-0.8291182E+00 (-0.1450197E+00)
number of electron 27.0000016 magnetization 3.3267476
augmentation part 0.3998775 magnetization 0.0214529
Broyden mixing:
rms(total) = 0.53570E+00 rms(broyden)= 0.53560E+00
rms(prec ) = 0.61366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
1.3499 1.1566 0.6721 0.6721 0.2477 0.7869 0.6375 0.6375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -790.93585972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.35058628
PAW double counting = 1263.86677753 -1232.10763759
entropy T*S EENTRO = -0.05409156
eigenvalues EBANDS = -254.59761438
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.94551007 eV
energy without entropy = -26.89141851 energy(sigma->0) = -26.92747955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) :-0.2808624E+01 (-0.2960566E+00)
number of electron 27.0000015 magnetization 3.5173540
augmentation part 0.4027036 magnetization -0.7888268
Broyden mixing:
rms(total) = 0.57472E+00 rms(broyden)= 0.57471E+00
rms(prec ) = 0.63843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7438
1.4346 1.2547 0.7065 0.7065 0.2477 0.5803 0.5803 0.6157 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -792.56604732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.64496170
PAW double counting = 1278.10834805 -1246.32759990
entropy T*S EENTRO = -0.04719336
eigenvalues EBANDS = -254.09893254
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.75413401 eV
energy without entropy = -29.70694064 energy(sigma->0) = -29.73840289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.1113733E+01 (-0.5226549E-01)
number of electron 27.0000015 magnetization 3.6627331
augmentation part 0.4002914 magnetization -1.4227878
Broyden mixing:
rms(total) = 0.53843E+00 rms(broyden)= 0.53843E+00
rms(prec ) = 0.61084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
1.5948 1.2425 0.7206 0.7206 0.6804 0.2477 0.5563 0.5563 0.5146 0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -791.80174282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.67669697
PAW double counting = 1275.16703167 -1243.40071442
entropy T*S EENTRO = 0.00611048
eigenvalues EBANDS = -255.04757810
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.86786684 eV
energy without entropy = -30.87397732 energy(sigma->0) = -30.86990367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4409122E+00 (-0.1046398E-01)
number of electron 27.0000015 magnetization 3.8497496
augmentation part 0.3993583 magnetization -1.3895763
Broyden mixing:
rms(total) = 0.51347E+00 rms(broyden)= 0.51347E+00
rms(prec ) = 0.58709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
1.5426 1.2575 0.7649 0.7649 0.6112 0.6112 0.2477 0.6949 0.5789 0.5789
0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -791.23077392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.31586885
PAW double counting = 1274.60769963 -1242.83765625
entropy T*S EENTRO = 0.03082066
eigenvalues EBANDS = -255.72706736
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.30877902 eV
energy without entropy = -31.33959967 energy(sigma->0) = -31.31905257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2756237E+00 (-0.4973760E-02)
number of electron 27.0000015 magnetization 4.3560496
augmentation part 0.3988708 magnetization -0.8446911
Broyden mixing:
rms(total) = 0.46324E+00 rms(broyden)= 0.46324E+00
rms(prec ) = 0.53533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
1.0299 1.0299 1.3847 1.3847 0.7088 0.7088 0.2477 0.6780 0.6780 0.6927
0.5887 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -790.65135541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.06597084
PAW double counting = 1272.22264142 -1240.45303187
entropy T*S EENTRO = 0.02215985
eigenvalues EBANDS = -256.32311694
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.58440273 eV
energy without entropy = -31.60656258 energy(sigma->0) = -31.59178935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.8003386E+00 (-0.3835016E-01)
number of electron 27.0000015 magnetization 4.3861526
augmentation part 0.3979103 magnetization -0.7778812
Broyden mixing:
rms(total) = 0.31157E+00 rms(broyden)= 0.31157E+00
rms(prec ) = 0.38465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8606
1.5911 1.1762 1.1762 1.2250 0.7524 0.7524 0.8402 0.8402 0.2477 0.6234
0.6234 0.7049 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -788.61099844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.24373403
PAW double counting = 1266.20600476 -1234.43937190
entropy T*S EENTRO = 0.01746487
eigenvalues EBANDS = -258.33390401
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.38474131 eV
energy without entropy = -32.40220618 energy(sigma->0) = -32.39056294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3569133E+00 (-0.3514795E-01)
number of electron 27.0000014 magnetization 4.4330142
augmentation part 0.3973670 magnetization -0.7293768
Broyden mixing:
rms(total) = 0.25678E+00 rms(broyden)= 0.25677E+00
rms(prec ) = 0.33203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.2512 1.2512 1.3580 1.3580 0.9620 0.9620 0.7331 0.7331 0.2477 0.6663
0.6663 0.6145 0.6145 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -787.60703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.80570951
PAW double counting = 1265.93074740 -1234.16688928
entropy T*S EENTRO = 0.01737450
eigenvalues EBANDS = -259.25389238
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.74165459 eV
energy without entropy = -32.75902909 energy(sigma->0) = -32.74744609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.1250119E+00 (-0.1168275E-01)
number of electron 27.0000014 magnetization 4.4994771
augmentation part 0.3969997 magnetization -0.6615670
Broyden mixing:
rms(total) = 0.20030E+00 rms(broyden)= 0.20030E+00
rms(prec ) = 0.27620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
1.5165 1.5165 1.0741 1.0741 1.4097 1.4097 0.7223 0.7223 0.2477 0.7561
0.7561 0.6065 0.6065 0.6876 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -70.35421064
-Hartree energ DENC = -786.39798458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.49088687
PAW double counting = 1261.55392480 -1229.79889676
entropy T*S EENTRO = 0.01491419
eigenvalues EBANDS = -260.26184035
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.86666645 eV
energy without entropy = -32.88158064 energy(sigma->0) = -32.87163785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------