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 2024.09.08 12:57:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 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 = 60
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 = 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.511 0.548 0.527- 2 1.03 4 1.13 5 1.13 6 1.13
2 0.510 0.650 0.528- 1 1.03
3 0.516 0.321 0.526-
4 0.406 0.506 0.527- 1 1.13
5 0.564 0.507 0.618- 1 1.13
6 0.564 0.508 0.435- 1 1.13
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 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)
0.510900520 0.547640270 0.526998980
0.510349960 0.650417460 0.527553040
0.515783940 0.321408140 0.526264980
0.406053040 0.505783520 0.527042810
0.564289480 0.506816460 0.617708010
0.563605780 0.508070590 0.434874580
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
----------------------------------------------------------------------------------------
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= 12
number of dos NEDOS = 301 number of ions NIONS = 6
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1203 max aug-charges IRDMAX= 1674
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 5
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 = 644.9 eV augmentation charge cutoff
NELM = 60; 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
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 = 12.01 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 9.0000 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 = 0.21E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 166.67 1124.72
Fermi-wavevector in a.u.,A,eV,Ry = 0.340530 0.643509 1.577743 0.115961
Thomas-Fermi vector in A = 1.244319
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 7
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)
0.51090052 0.54764027 0.52699898
0.51034996 0.65041746 0.52755304
0.51578394 0.32140814 0.52626498
0.40605304 0.50578352 0.52704281
0.56428948 0.50681646 0.61770801
0.56360578 0.50807059 0.43487458
position of ions in cartesian coordinates (Angst):
5.10900520 5.47640270 5.26998980
5.10349960 6.50417460 5.27553040
5.15783940 3.21408140 5.26264980
4.06053040 5.05783520 5.27042810
5.64289480 5.06816460 6.17708010
5.63605780 5.08070590 4.34874580
--------------------------------------------------------------------------------------------------------
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 98914. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 420. kBytes
fftplans : 12087. kBytes
grid : 37715. kBytes
one-center: 36. kBytes
wavefun : 18656. 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 9.0000000 magnetization 6.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1110
Maximum index for augmentation-charges 483 (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 : 519
total energy-change (2. order) : 0.2428560E+02 (-0.2047898E+03)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -267.63875048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.02082026
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00260461
eigenvalues EBANDS = -87.40390356
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.28560196 eV
energy without entropy = 24.28820657 energy(sigma->0) = 24.28647016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.3995098E+02 (-0.3854991E+02)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -267.63875048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.02082026
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00073123
eigenvalues EBANDS = -127.35822025
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.66537889 eV
energy without entropy = -15.66611012 energy(sigma->0) = -15.66562263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.4920886E+01 (-0.4918645E+01)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -267.63875048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.02082026
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00590040
eigenvalues EBANDS = -132.28427562
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.58626509 eV
energy without entropy = -20.59216549 energy(sigma->0) = -20.58823189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1272284E+00 (-0.1270972E+00)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -267.63875048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.02082026
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -132.41140158
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.71349350 eV
energy without entropy = -20.71929145 energy(sigma->0) = -20.71542615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1411351E-02 (-0.1411338E-02)
number of electron 8.9999994 magnetization 3.7356542
augmentation part 0.2383906 magnetization 2.7500640
Broyden mixing:
rms(total) = 0.15178E+01 rms(broyden)= 0.15175E+01
rms(prec ) = 0.18087E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -267.63875048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.02082026
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -132.41281293
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.71490485 eV
energy without entropy = -20.72070280 energy(sigma->0) = -20.71683750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) : 0.1428030E+02 (-0.4352777E+01)
number of electron 8.9999991 magnetization 2.5228886
augmentation part 0.2192755 magnetization 1.5179397
Broyden mixing:
rms(total) = 0.66328E+00 rms(broyden)= 0.66291E+00
rms(prec ) = 0.78852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8712
0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -289.21530140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.79294918
PAW double counting = 243.46275233 -244.20680978
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -112.18644449
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.43460608 eV
energy without entropy = -6.44040403 energy(sigma->0) = -6.43653873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1220853E+02 (-0.9396356E+00)
number of electron 8.9999991 magnetization 1.7480847
augmentation part 0.2054127 magnetization 0.7531856
Broyden mixing:
rms(total) = 0.37824E+00 rms(broyden)= 0.37819E+00
rms(prec ) = 0.43808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -298.36086333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.04793789
PAW double counting = 341.08157318 -341.90019696
entropy T*S EENTRO = 0.00579803
eigenvalues EBANDS = -105.42983561
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.64313668 eV
energy without entropy = -18.64893470 energy(sigma->0) = -18.64506935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.3028038E+01 (-0.6801057E-01)
number of electron 8.9999991 magnetization 1.1452719
augmentation part 0.2032880 magnetization 0.1548850
Broyden mixing:
rms(total) = 0.22301E+00 rms(broyden)= 0.22301E+00
rms(prec ) = 0.25714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.8020 1.0497 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -301.90827251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.43088508
PAW double counting = 411.08480135 -411.87091808
entropy T*S EENTRO = 0.00579808
eigenvalues EBANDS = -102.32591912
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.67117506 eV
energy without entropy = -21.67697314 energy(sigma->0) = -21.67310775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.2659575E+01 (-0.1311339E+00)
number of electron 8.9999991 magnetization 1.0549968
augmentation part 0.1995573 magnetization 0.0690119
Broyden mixing:
rms(total) = 0.39584E-01 rms(broyden)= 0.39537E-01
rms(prec ) = 0.57338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.9386 1.2033 0.8220 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -305.24088097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.45162065
PAW double counting = 469.56392396 -470.35590110
entropy T*S EENTRO = 0.00579814
eigenvalues EBANDS = -99.66776054
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.33074974 eV
energy without entropy = -24.33654787 energy(sigma->0) = -24.33268245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.3048008E+00 (-0.1035611E-01)
number of electron 8.9999991 magnetization 1.0249978
augmentation part 0.1991684 magnetization 0.0401553
Broyden mixing:
rms(total) = 0.21311E-01 rms(broyden)= 0.21297E-01
rms(prec ) = 0.38271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
1.8357 1.4016 0.6214 0.8351 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -305.89067412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.23963112
PAW double counting = 473.70746825 -474.50484220
entropy T*S EENTRO = 0.00579814
eigenvalues EBANDS = -99.10538189
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.63555056 eV
energy without entropy = -24.64134871 energy(sigma->0) = -24.63748328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.7016115E-01 (-0.2179902E-02)
number of electron 8.9999991 magnetization 0.9857231
augmentation part 0.1988681 magnetization 0.0012829
Broyden mixing:
rms(total) = 0.13526E-01 rms(broyden)= 0.13523E-01
rms(prec ) = 0.27638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
1.9866 1.9866 1.1355 0.9330 0.7099 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -306.34917349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.19489849
PAW double counting = 470.07378196 -470.86881892
entropy T*S EENTRO = 0.00579814
eigenvalues EBANDS = -98.67464801
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.70571171 eV
energy without entropy = -24.71150985 energy(sigma->0) = -24.70764442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.9429611E-01 (-0.1698858E-01)
number of electron 8.9999991 magnetization 0.9881125
augmentation part 0.1984036 magnetization 0.0041320
Broyden mixing:
rms(total) = 0.79408E-02 rms(broyden)= 0.79329E-02
rms(prec ) = 0.16039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.3447 2.3447 1.1535 1.0103 0.7523 0.6202 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.16300254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.16050731
PAW double counting = 464.01727252 -464.81260524
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -97.92042806
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.80000781 eV
energy without entropy = -24.80580589 energy(sigma->0) = -24.80194051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1287097E-01 (-0.1675377E-02)
number of electron 8.9999991 magnetization 0.9995052
augmentation part 0.1983365 magnetization 0.0156350
Broyden mixing:
rms(total) = 0.56628E-02 rms(broyden)= 0.56601E-02
rms(prec ) = 0.12531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3040
2.5171 2.5171 1.2254 1.2254 0.8300 0.8300 0.6274 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.35827535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.15417648
PAW double counting = 462.53392431 -463.32891857
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -97.73203386
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.81287878 eV
energy without entropy = -24.81867686 energy(sigma->0) = -24.81481147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1774027E-01 (-0.1584948E-02)
number of electron 8.9999991 magnetization 1.0065471
augmentation part 0.1981716 magnetization 0.0227497
Broyden mixing:
rms(total) = 0.36171E-02 rms(broyden)= 0.36138E-02
rms(prec ) = 0.83055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3627
3.0261 2.5027 1.4426 1.4426 0.9211 0.9211 0.6209 0.6976 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.51992186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.14238865
PAW double counting = 462.06708535 -462.86190048
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -97.57651893
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.83061905 eV
energy without entropy = -24.83641715 energy(sigma->0) = -24.83255175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8011900E-02 (-0.4820023E-03)
number of electron 8.9999991 magnetization 1.0031709
augmentation part 0.1981305 magnetization 0.0193587
Broyden mixing:
rms(total) = 0.23166E-02 rms(broyden)= 0.23142E-02
rms(prec ) = 0.47037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
4.1429 2.8455 1.9744 1.3420 1.0915 0.8523 0.8523 0.7097 0.6223 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.61257497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13503929
PAW double counting = 461.97214448 -462.76654252
entropy T*S EENTRO = 0.00579811
eigenvalues EBANDS = -97.48494547
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.83863095 eV
energy without entropy = -24.84442906 energy(sigma->0) = -24.84056365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.4949227E-02 (-0.5129391E-04)
number of electron 8.9999991 magnetization 0.9996939
augmentation part 0.1981189 magnetization 0.0159041
Broyden mixing:
rms(total) = 0.15179E-02 rms(broyden)= 0.15168E-02
rms(prec ) = 0.33934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
4.7649 2.9988 2.0385 1.2641 1.0319 1.0319 0.8527 0.8527 0.6865 0.6259
0.6259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.64701366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13215352
PAW double counting = 462.47475953 -463.26905299
entropy T*S EENTRO = 0.00579811
eigenvalues EBANDS = -97.45267481
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.84358018 eV
energy without entropy = -24.84937828 energy(sigma->0) = -24.84551288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.3067579E-02 (-0.2772478E-04)
number of electron 8.9999991 magnetization 0.9988462
augmentation part 0.1980946 magnetization 0.0150797
Broyden mixing:
rms(total) = 0.10090E-02 rms(broyden)= 0.10088E-02
rms(prec ) = 0.21504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
5.4274 3.1264 2.1160 1.8530 1.3100 1.0970 0.8932 0.8932 0.7397 0.6804
0.6207 0.6207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.67122271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13024827
PAW double counting = 462.81360585 -463.60804448
entropy T*S EENTRO = 0.00579811
eigenvalues EBANDS = -97.42948293
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.84664776 eV
energy without entropy = -24.85244587 energy(sigma->0) = -24.84858046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1551506E-02 (-0.1191448E-04)
number of electron 8.9999991 magnetization 0.9998617
augmentation part 0.1980878 magnetization 0.0161055
Broyden mixing:
rms(total) = 0.64045E-03 rms(broyden)= 0.64038E-03
rms(prec ) = 0.12543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
6.0970 3.1425 2.3964 2.0502 1.2366 1.2366 0.9256 0.9256 0.8363 0.7609
0.6493 0.6273 0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 144.09760528
-Hartree energ DENC = -307.66860174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.12793654
PAW double counting = 462.77567029 -463.57020137
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -97.43125122
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.84819926 eV
energy without entropy = -24.85399738 energy(sigma->0) = -24.85013197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------