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 18:59:29
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 0.653 0.451 0.715- 3 1.18
2 0.516 0.635 0.418-
3 0.543 0.460 0.673- 1 1.18
4 0.794 0.751 0.273-
5 0.182 0.858 0.987- 10 0.74
6 0.119 0.082 0.254-
7 0.967 0.345 0.741-
8 0.313 0.216 0.535-
9 0.766 0.155 0.038-
10 0.173 0.931 0.980- 5 0.74
11 0.701 0.294 0.874-
12 0.737 0.237 0.524-
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)
0.652820490 0.450805530 0.715487740
0.515628750 0.634656110 0.418424960
0.542851790 0.460185420 0.672836990
0.794380430 0.750722110 0.273315310
0.182059070 0.857635170 0.987128040
0.118679600 0.082465750 0.254327540
0.967224600 0.344656790 0.741022180
0.312822450 0.215715710 0.534788920
0.765690390 0.155195140 0.038336620
0.172531470 0.930933920 0.980367960
0.700517480 0.294367050 0.873890810
0.736726330 0.237360880 0.523741550
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)
0.65282049 0.45080553 0.71548774
0.51562875 0.63465611 0.41842496
0.54285179 0.46018542 0.67283699
0.79438043 0.75072211 0.27331531
0.18205907 0.85763517 0.98712804
0.11867960 0.08246575 0.25432754
0.96722460 0.34465679 0.74102218
0.31282245 0.21571571 0.53478892
0.76569039 0.15519514 0.03833662
0.17253147 0.93093392 0.98036796
0.70051748 0.29436705 0.87389081
0.73672633 0.23736088 0.52374155
position of ions in cartesian coordinates (Angst):
6.52820490 4.50805530 7.15487740
5.15628750 6.34656110 4.18424960
5.42851790 4.60185420 6.72836990
7.94380430 7.50722110 2.73315310
1.82059070 8.57635170 9.87128040
1.18679600 0.82465750 2.54327540
9.67224600 3.44656790 7.41022180
3.12822450 2.15715710 5.34788920
7.65690390 1.55195140 0.38336620
1.72531470 9.30933920 9.80367960
7.00517480 2.94367050 8.73890810
7.36726330 2.37360880 5.23741550
--------------------------------------------------------------------------------------------------------
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 168555. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1227. 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 2279
Maximum index for augmentation-charges 2025 (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 : 968
total energy-change (2. order) : 0.1567523E+03 (-0.6577348E+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 = -8.63072307
-Hartree energ DENC = -770.02404611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.18881962
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00512810
eigenvalues EBANDS = -144.81628212
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.75228500 eV
energy without entropy = 156.75741310 energy(sigma->0) = 156.75399437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1407695E+03 (-0.1333174E+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 = -8.63072307
-Hartree energ DENC = -770.02404611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.18881962
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00318454
eigenvalues EBANDS = -285.58775659
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.98275409 eV
energy without entropy = 15.98593863 energy(sigma->0) = 15.98381560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3894713E+02 (-0.3623300E+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 = -8.63072307
-Hartree energ DENC = -770.02404611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.18881962
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01671923
eigenvalues EBANDS = -324.55478931
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.96437485 eV
energy without entropy = -22.98109409 energy(sigma->0) = -22.96994793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1006
total energy-change (2. order) :-0.1805685E+01 (-0.1798258E+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 = -8.63072307
-Hartree energ DENC = -770.02404611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.18881962
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01779928
eigenvalues EBANDS = -326.36155475
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.77006025 eV
energy without entropy = -24.78785953 energy(sigma->0) = -24.77599334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.3858197E-01 (-0.3855572E-01)
number of electron 26.9999946 magnetization 9.7356539
augmentation part 0.9674099 magnetization 2.8882376
Broyden mixing:
rms(total) = 0.24755E+01 rms(broyden)= 0.24748E+01
rms(prec ) = 0.36844E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -770.02404611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.18881962
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01779680
eigenvalues EBANDS = -326.40013424
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.80864222 eV
energy without entropy = -24.82643902 energy(sigma->0) = -24.81457449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1366
total energy-change (2. order) :-0.1378727E+05 (-0.1362051E+05)
number of electron 26.9999923 magnetization 9.2729537
augmentation part -0.1797721 magnetization 7.6074935
Broyden mixing:
rms(total) = 0.11054E+02 rms(broyden)= 0.10936E+02
rms(prec ) = 0.13659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0425
0.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -855.31221828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.74567643
PAW double counting = 1322.84751730 -1291.35554207
entropy T*S EENTRO = -0.02536823
eigenvalues EBANDS = -14043.23538808
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13812.07950597 eV
energy without entropy = -13812.05413774 energy(sigma->0) = -13812.07104990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.1380782E+05 (-0.6127717E+03)
number of electron 26.9999974 magnetization 8.9809435
augmentation part -0.0734400 magnetization 2.1171940
Broyden mixing:
rms(total) = 0.30217E+01 rms(broyden)= 0.27251E+01
rms(prec ) = 0.42899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2631
0.3740 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -841.60146413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.73060171
PAW double counting = 1384.61739839 -1352.00391569
entropy T*S EENTRO = 0.00307520
eigenvalues EBANDS = -256.26509354
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.26358111 eV
energy without entropy = -4.26665631 energy(sigma->0) = -4.26460617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5929175E+01 (-0.8728748E+01)
number of electron 26.9999967 magnetization 9.5334962
augmentation part 0.2872902 magnetization -1.0046157
Broyden mixing:
rms(total) = 0.14640E+01 rms(broyden)= 0.14402E+01
rms(prec ) = 0.17798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2891
0.3589 0.3589 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -821.03014346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.79867787
PAW double counting = 1708.31399140 -1676.81547138
entropy T*S EENTRO = -0.03234124
eigenvalues EBANDS = -270.68328576
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.19275561 eV
energy without entropy = -10.16041437 energy(sigma->0) = -10.18197520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.4513226E+01 (-0.1825002E+01)
number of electron 26.9999964 magnetization 9.7572119
augmentation part 0.4197387 magnetization -0.4668730
Broyden mixing:
rms(total) = 0.96527E+00 rms(broyden)= 0.96320E+00
rms(prec ) = 0.10381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
0.5476 0.5476 0.1500 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -825.21747766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.92467062
PAW double counting = 1795.60810838 -1764.18895316
entropy T*S EENTRO = -0.03116998
eigenvalues EBANDS = -269.05697642
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.70598127 eV
energy without entropy = -14.67481129 energy(sigma->0) = -14.69559128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1070
total energy-change (2. order) :-0.2028931E+01 (-0.4752639E+00)
number of electron 26.9999964 magnetization 10.3928161
augmentation part 0.4005654 magnetization -0.2174858
Broyden mixing:
rms(total) = 0.54398E+00 rms(broyden)= 0.54370E+00
rms(prec ) = 0.61398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
0.9376 0.9376 0.1496 0.5100 0.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -834.29401230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.60159530
PAW double counting = 2056.17941830 -2024.75465448
entropy T*S EENTRO = 0.02182647
eigenvalues EBANDS = -261.74490247
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.73491224 eV
energy without entropy = -16.75673872 energy(sigma->0) = -16.74218774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2453637E+01 (-0.1012206E+00)
number of electron 26.9999965 magnetization 10.9141704
augmentation part 0.3809341 magnetization 0.3177228
Broyden mixing:
rms(total) = 0.29324E+00 rms(broyden)= 0.29321E+00
rms(prec ) = 0.36218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
1.6345 0.1496 0.7179 0.7179 0.5321 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -841.79372596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.17727820
PAW double counting = 2381.82918306 -2350.56165120
entropy T*S EENTRO = 0.01884509
eigenvalues EBANDS = -256.11429548
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.18854935 eV
energy without entropy = -19.20739443 energy(sigma->0) = -19.19483104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.4451751E+01 (-0.1470240E+03)
number of electron 26.9999960 magnetization 11.0265684
augmentation part 0.3300087 magnetization -1.5097596
Broyden mixing:
rms(total) = 0.76587E+00 rms(broyden)= 0.76564E+00
rms(prec ) = 0.11582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.5299 0.7622 0.7622 0.5328 0.5328 0.1494 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -845.13770227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.52649825
PAW double counting = 2586.66354210 -2555.72086873
entropy T*S EENTRO = 0.00565667
eigenvalues EBANDS = -246.32974100
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.73679803 eV
energy without entropy = -14.74245470 energy(sigma->0) = -14.73868359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1090
total energy-change (2. order) :-0.6540597E+01 (-0.1058005E-01)
number of electron 26.9999965 magnetization 11.1135507
augmentation part 0.3590445 magnetization 0.5338331
Broyden mixing:
rms(total) = 0.22554E+00 rms(broyden)= 0.22523E+00
rms(prec ) = 0.28626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6708
1.7444 0.8679 0.8679 0.5900 0.5140 0.5140 0.1495 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -844.76525722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.37891881
PAW double counting = 2606.37255027 -2575.19190527
entropy T*S EENTRO = 0.03076451
eigenvalues EBANDS = -253.35828346
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.27739542 eV
energy without entropy = -21.30815993 energy(sigma->0) = -21.28765025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.1054942E+01 (-0.4057347E+00)
number of electron 26.9999965 magnetization 11.1613771
augmentation part 0.3659791 magnetization 0.5807057
Broyden mixing:
rms(total) = 0.19961E+00 rms(broyden)= 0.19954E+00
rms(prec ) = 0.26666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
1.8627 0.8871 0.8871 0.7133 0.5044 0.5044 0.5327 0.1495 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -843.11453013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.78130366
PAW double counting = 2656.82448491 -2625.65738684
entropy T*S EENTRO = 0.02788685
eigenvalues EBANDS = -255.44991277
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.33233737 eV
energy without entropy = -22.36022422 energy(sigma->0) = -22.34163298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2016602E+00 (-0.2148013E-01)
number of electron 26.9999965 magnetization 11.1593406
augmentation part 0.3701771 magnetization 0.5795972
Broyden mixing:
rms(total) = 0.18896E+00 rms(broyden)= 0.18895E+00
rms(prec ) = 0.25124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
1.9544 1.1528 1.1528 0.7540 0.7540 0.5194 0.5194 0.6183 0.1495 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -842.54369020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.59802604
PAW double counting = 2657.65404202 -2626.55362003
entropy T*S EENTRO = 0.02810575
eigenvalues EBANDS = -255.97267806
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.53399753 eV
energy without entropy = -22.56210327 energy(sigma->0) = -22.54336611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2862530E+03 (-0.2855082E+03)
number of electron 26.9999964 magnetization 11.1598467
augmentation part 0.1171823 magnetization 0.3431672
Broyden mixing:
rms(total) = 0.55820E+01 rms(broyden)= 0.54188E+01
rms(prec ) = 0.63753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
1.9557 1.1509 1.1509 0.7534 0.7534 0.5194 0.5194 0.6185 0.1495 0.1197
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -841.84517869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.43443358
PAW double counting = 2694.57694289 -2662.10103252
entropy T*S EENTRO = -0.01395676
eigenvalues EBANDS = -544.09399415
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.78696868 eV
energy without entropy = -308.77301193 energy(sigma->0) = -308.78231643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1294
total energy-change (2. order) :-0.8140023E+03 (-0.1399103E+04)
number of electron 26.9999962 magnetization 11.1587022
augmentation part 0.0742214 magnetization 4.8804374
Broyden mixing:
rms(total) = 0.68779E+01 rms(broyden)= 0.66405E+01
rms(prec ) = 0.77097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
1.9654 1.1581 1.1581 0.7526 0.7526 0.5192 0.5192 0.6138 0.1495 0.1197
0.0017 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -842.12921821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.87663503
PAW double counting = 2676.91734888 -2645.82050133
entropy T*S EENTRO = 0.01271409
eigenvalues EBANDS = -1359.90203843
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.78924302 eV
energy without entropy = -1122.80195712 energy(sigma->0) = -1122.79348105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.1107550E+04 (-0.3647563E+03)
number of electron 26.9999966 magnetization 11.1355011
augmentation part 0.3201838 magnetization 0.6046162
Broyden mixing:
rms(total) = 0.12237E+01 rms(broyden)= 0.34523E+00
rms(prec ) = 0.39845E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.9015 1.0920 1.0920 0.7748 0.7748 0.5202 0.5202 0.6723 0.1495 0.1197
0.0307 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -842.28397947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.43836660
PAW double counting = 2673.15708245 -2642.12257302
entropy T*S EENTRO = 0.02996947
eigenvalues EBANDS = -252.71429722
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.23961424 eV
energy without entropy = -15.26958371 energy(sigma->0) = -15.24960407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.6689739E+01 (-0.1450429E+01)
number of electron 26.9999965 magnetization 11.1179876
augmentation part 0.3746872 magnetization 0.5525980
Broyden mixing:
rms(total) = 0.28206E+00 rms(broyden)= 0.15351E+00
rms(prec ) = 0.19408E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
2.0250 1.1466 1.1466 0.9157 0.7923 0.5161 0.5161 0.5849 0.5849 0.1495
0.2247 0.1197 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.49000878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.63405205
PAW double counting = 2674.60258175 -2643.43755097
entropy T*S EENTRO = 0.03053969
eigenvalues EBANDS = -258.52478417
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.92935349 eV
energy without entropy = -21.95989318 energy(sigma->0) = -21.93953339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) : 0.5572205E+01 (-0.2931249E+02)
number of electron 26.9999960 magnetization 11.1826505
augmentation part 0.3456437 magnetization -1.4162421
Broyden mixing:
rms(total) = 0.71232E+00 rms(broyden)= 0.71105E+00
rms(prec ) = 0.10801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.1142 1.0326 1.0326 0.9996 0.6792 0.6792 0.6469 0.5192 0.5192 0.3796
0.1495 0.2169 0.1196 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.27082524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.18659712
PAW double counting = 2719.21593107 -2687.91979032
entropy T*S EENTRO = 0.02437274
eigenvalues EBANDS = -252.84925042
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.35714810 eV
energy without entropy = -16.38152083 energy(sigma->0) = -16.36527234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.6031739E+01 ( 0.6340414E-01)
number of electron 26.9999963 magnetization 11.1823222
augmentation part 0.3805133 magnetization 0.6210149
Broyden mixing:
rms(total) = 0.14548E+00 rms(broyden)= 0.14461E+00
rms(prec ) = 0.17055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
2.1806 1.1024 1.1024 0.7525 0.7525 0.7325 0.7325 0.5197 0.5197 0.4295
0.1495 0.1196 0.1726 0.1651 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.01324876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.13726647
PAW double counting = 2711.96207582 -2680.79191083
entropy T*S EENTRO = 0.03055834
eigenvalues EBANDS = -258.96944503
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.38888704 eV
energy without entropy = -22.41944537 energy(sigma->0) = -22.39907315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) : 0.6621532E+00 (-0.3744985E+00)
number of electron 26.9999964 magnetization 11.1698162
augmentation part 0.3833421 magnetization 0.6055435
Broyden mixing:
rms(total) = 0.12772E+00 rms(broyden)= 0.12750E+00
rms(prec ) = 0.16110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.2126 1.1813 1.1813 0.7627 0.7627 0.6444 0.6444 0.5113 0.5113 0.5244
0.2658 0.2658 0.1495 0.1196 0.1697 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.13934079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.12592726
PAW double counting = 2713.47989448 -2682.26133583
entropy T*S EENTRO = 0.03069232
eigenvalues EBANDS = -258.21838827
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.72673387 eV
energy without entropy = -21.75742620 energy(sigma->0) = -21.73696465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.2796474E+01 (-0.3205420E+00)
number of electron 26.9999965 magnetization 11.1748983
augmentation part 0.3831886 magnetization 0.6081804
Broyden mixing:
rms(total) = 0.20290E+00 rms(broyden)= 0.20282E+00
rms(prec ) = 0.25462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
2.2668 1.1487 1.1487 0.7298 0.7298 0.7698 0.7698 0.5609 0.5127 0.5127
0.2542 0.2542 0.1495 0.1196 0.1473 0.1473 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.28686220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.11737571
PAW double counting = 2744.64399122 -2713.15790991
entropy T*S EENTRO = 0.03064757
eigenvalues EBANDS = -261.12626715
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.52320780 eV
energy without entropy = -24.55385537 energy(sigma->0) = -24.53342366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.8755168E+01 (-0.3735497E+03)
number of electron 26.9999960 magnetization 11.1929928
augmentation part 0.3455858 magnetization -1.4086703
Broyden mixing:
rms(total) = 0.70281E+00 rms(broyden)= 0.70261E+00
rms(prec ) = 0.10811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5687
2.2169 1.0513 1.0513 0.9707 0.9707 0.8276 0.5854 0.5854 0.5144 0.5144
0.5229 0.2220 0.1495 0.1847 0.1847 0.1195 0.1336 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.50663346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.12901003
PAW double counting = 2727.65068897 -2696.67366818
entropy T*S EENTRO = 0.03005328
eigenvalues EBANDS = -251.65330764
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.76804004 eV
energy without entropy = -15.79809332 energy(sigma->0) = -15.77805780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.6893254E+01 ( 0.2082831E+00)
number of electron 26.9999963 magnetization 11.2025334
augmentation part 0.3806182 magnetization 0.6397812
Broyden mixing:
rms(total) = 0.15743E+00 rms(broyden)= 0.15708E+00
rms(prec ) = 0.18767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5972
2.2713 1.3731 1.3731 0.9155 0.9155 0.8819 0.6812 0.6812 0.5155 0.5155
0.4433 0.4433 0.1495 0.2221 0.1626 0.1626 0.1198 0.1160 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.32821957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.11861349
PAW double counting = 2729.52974637 -2698.36009322
entropy T*S EENTRO = 0.03076259
eigenvalues EBANDS = -258.90792041
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.66129379 eV
energy without entropy = -22.69205638 energy(sigma->0) = -22.67154799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3570625E+00 (-0.3708200E+00)
number of electron 26.9999965 magnetization 11.1910574
augmentation part 0.3838897 magnetization 0.6249331
Broyden mixing:
rms(total) = 0.15764E+00 rms(broyden)= 0.15750E+00
rms(prec ) = 0.19222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.2645 1.5609 1.5609 1.0274 0.8100 0.8100 0.7446 0.7446 0.5168 0.5168
0.4975 0.4975 0.2872 0.1495 0.2317 0.1687 0.1687 0.1198 0.1152 0.0003
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.48522746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.09890231
PAW double counting = 2736.57664718 -2705.41107583
entropy T*S EENTRO = 0.03088632
eigenvalues EBANDS = -259.08430582
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.01835634 eV
energy without entropy = -23.04924266 energy(sigma->0) = -23.02865178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) :-0.8563940E-01 (-0.7785096E-02)
number of electron 26.9999965 magnetization 11.1637535
augmentation part 0.3841464 magnetization 0.5971372
Broyden mixing:
rms(total) = 0.15842E+00 rms(broyden)= 0.15840E+00
rms(prec ) = 0.19335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
2.3120 1.7780 1.7780 1.1583 0.9037 0.9037 0.7570 0.7570 0.5891 0.5891
0.5197 0.5197 0.5343 0.3574 0.1495 0.2269 0.1683 0.1683 0.1198 0.1157
0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -8.63072307
-Hartree energ DENC = -839.60406548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.08942550
PAW double counting = 2741.63311692 -2710.48399826
entropy T*S EENTRO = 0.03082896
eigenvalues EBANDS = -259.02512033
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.10399574 eV
energy without entropy = -23.13482470 energy(sigma->0) = -23.11427206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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