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 12:57:56
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 0.512 0.490 0.527- 5 1.10 4 1.10 6 1.10
2 0.510 0.677 0.528-
3 0.515 0.350 0.526-
4 0.403 0.506 0.527- 1 1.10
5 0.566 0.508 0.621- 1 1.10
6 0.565 0.509 0.432- 1 1.10
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)
0.511634840 0.490216880 0.526710250
0.510308620 0.676749870 0.527694730
0.514989760 0.349897560 0.526230650
0.402736480 0.506243160 0.527095310
0.566055000 0.507954190 0.620712840
0.565258020 0.509074780 0.431998630
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)
0.51163484 0.49021688 0.52671025
0.51030862 0.67674987 0.52769473
0.51498976 0.34989756 0.52623065
0.40273648 0.50624316 0.52709531
0.56605500 0.50795419 0.62071284
0.56525802 0.50907478 0.43199863
position of ions in cartesian coordinates (Angst):
5.11634840 4.90216880 5.26710250
5.10308620 6.76749870 5.27694730
5.14989760 3.49897560 5.26230650
4.02736480 5.06243160 5.27095310
5.66055000 5.07954190 6.20712840
5.65258020 5.09074780 4.31998630
--------------------------------------------------------------------------------------------------------
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 98912. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 418. 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 1104
Maximum index for augmentation-charges 484 (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) : 0.2250459E+02 (-0.2018963E+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 = 137.13201205
-Hartree energ DENC = -265.50815581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81574011
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00508411
eigenvalues EBANDS = -84.14235921
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.50458809 eV
energy without entropy = 22.50967220 energy(sigma->0) = 22.50628280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.3761303E+02 (-0.3670432E+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 = 137.13201205
-Hartree energ DENC = -265.50815581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81574011
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00075056
eigenvalues EBANDS = -121.76122616
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.10844418 eV
energy without entropy = -15.10919474 energy(sigma->0) = -15.10869437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.4393204E+01 (-0.4392795E+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 = 137.13201205
-Hartree energ DENC = -265.50815581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81574011
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00580396
eigenvalues EBANDS = -126.15948313
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.50164776 eV
energy without entropy = -19.50745172 energy(sigma->0) = -19.50358241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.8692056E-01 (-0.8689390E-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 = 137.13201205
-Hartree energ DENC = -265.50815581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81574011
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579822
eigenvalues EBANDS = -126.24639794
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.58856831 eV
energy without entropy = -19.59436653 energy(sigma->0) = -19.59050105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.1071441E-02 (-0.1071433E-02)
number of electron 8.9999995 magnetization 3.7356544
augmentation part 0.2191944 magnetization 2.7475698
Broyden mixing:
rms(total) = 0.14315E+01 rms(broyden)= 0.14313E+01
rms(prec ) = 0.17031E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -265.50815581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81574011
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579822
eigenvalues EBANDS = -126.24746939
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.58963976 eV
energy without entropy = -19.59543797 energy(sigma->0) = -19.59157249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) : 0.1301233E+02 (-0.4920249E+01)
number of electron 8.9999993 magnetization 2.5589221
augmentation part 0.1968806 magnetization 1.5531154
Broyden mixing:
rms(total) = 0.63338E+00 rms(broyden)= 0.63303E+00
rms(prec ) = 0.74606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -285.47543845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.04832058
PAW double counting = 228.96735523 -229.74179292
entropy T*S EENTRO = 0.00579879
eigenvalues EBANDS = -107.32840919
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.57730907 eV
energy without entropy = -6.58310786 energy(sigma->0) = -6.57924200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.1062037E+02 (-0.7059163E+00)
number of electron 8.9999993 magnetization 1.7477064
augmentation part 0.1880875 magnetization 0.7479167
Broyden mixing:
rms(total) = 0.36171E+00 rms(broyden)= 0.36168E+00
rms(prec ) = 0.42673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9055
0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -292.68791600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.69843275
PAW double counting = 304.41533525 -305.16922460
entropy T*S EENTRO = 0.00579927
eigenvalues EBANDS = -102.40695852
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.19767495 eV
energy without entropy = -17.20347421 energy(sigma->0) = -17.19960804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) :-0.3729241E+01 (-0.1497071E+00)
number of electron 8.9999994 magnetization 1.1452522
augmentation part 0.1857794 magnetization 0.1504902
Broyden mixing:
rms(total) = 0.20773E+00 rms(broyden)= 0.20772E+00
rms(prec ) = 0.23796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.7643 1.0868 0.6424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -295.89282730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.65409423
PAW double counting = 360.99713695 -361.76512804
entropy T*S EENTRO = 0.00579999
eigenvalues EBANDS = -99.87284847
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.92691573 eV
energy without entropy = -20.93271572 energy(sigma->0) = -20.92884906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.2396594E+01 (-0.1452683E+00)
number of electron 8.9999994 magnetization 1.0857661
augmentation part 0.1821394 magnetization 0.0968374
Broyden mixing:
rms(total) = 0.46907E-01 rms(broyden)= 0.46838E-01
rms(prec ) = 0.63354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
1.8490 1.2264 0.7057 0.7057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -298.69657391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.90267138
PAW double counting = 404.44570252 -405.20477539
entropy T*S EENTRO = 0.00580073
eigenvalues EBANDS = -97.72319210
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.32350988 eV
energy without entropy = -23.32931060 energy(sigma->0) = -23.32544345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2395974E+00 (-0.1162363E-01)
number of electron 8.9999994 magnetization 1.0359274
augmentation part 0.1817150 magnetization 0.0480484
Broyden mixing:
rms(total) = 0.29509E-01 rms(broyden)= 0.29491E-01
rms(prec ) = 0.46298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1219
1.6344 1.6344 0.8588 0.8588 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.00378784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.74671347
PAW double counting = 404.78102156 -405.53925183
entropy T*S EENTRO = 0.00580079
eigenvalues EBANDS = -97.50046029
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.56310725 eV
energy without entropy = -23.56890804 energy(sigma->0) = -23.56504084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2309468E+00 (-0.2588352E-01)
number of electron 8.9999994 magnetization 1.0103226
augmentation part 0.1812603 magnetization 0.0228667
Broyden mixing:
rms(total) = 0.19917E-01 rms(broyden)= 0.19900E-01
rms(prec ) = 0.33644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
1.7955 1.7955 0.9719 0.9719 0.7128 0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.34653194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.59661003
PAW double counting = 401.02654587 -401.78254886
entropy T*S EENTRO = 0.00580069
eigenvalues EBANDS = -97.24078678
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.79405410 eV
energy without entropy = -23.79985479 energy(sigma->0) = -23.79598766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.7286769E-01 (-0.2344305E-01)
number of electron 8.9999994 magnetization 1.0139466
augmentation part 0.1806923 magnetization 0.0267267
Broyden mixing:
rms(total) = 0.17333E-01 rms(broyden)= 0.17311E-01
rms(prec ) = 0.29358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.9408 1.9408 1.1688 1.1688 0.7713 0.7713 0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.60687743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.57062317
PAW double counting = 398.06911667 -398.82346352
entropy T*S EENTRO = 0.00579997
eigenvalues EBANDS = -97.02897754
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.86692179 eV
energy without entropy = -23.87272176 energy(sigma->0) = -23.86885511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.3417586E-01 (-0.6929895E-02)
number of electron 8.9999994 magnetization 1.0174312
augmentation part 0.1805110 magnetization 0.0302365
Broyden mixing:
rms(total) = 0.14023E-01 rms(broyden)= 0.14011E-01
rms(prec ) = 0.25835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.6922 2.6922 1.4249 1.4249 0.8506 0.8506 0.6602 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.63108057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.54872294
PAW double counting = 396.28354692 -397.03727285
entropy T*S EENTRO = 0.00580018
eigenvalues EBANDS = -97.01767117
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.90109765 eV
energy without entropy = -23.90689783 energy(sigma->0) = -23.90303104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.3713009E-01 (-0.7249712E-02)
number of electron 8.9999994 magnetization 0.9977552
augmentation part 0.1801607 magnetization 0.0103603
Broyden mixing:
rms(total) = 0.78596E-02 rms(broyden)= 0.78391E-02
rms(prec ) = 0.15321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.6891 2.6891 1.5973 1.2567 1.2567 0.8331 0.8331 0.6205 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.64307691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.51322691
PAW double counting = 393.99959218 -394.75278643
entropy T*S EENTRO = 0.00580052
eigenvalues EBANDS = -97.00784091
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.93822774 eV
energy without entropy = -23.94402827 energy(sigma->0) = -23.94016125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2066285E-01 (-0.8502913E-03)
number of electron 8.9999994 magnetization 0.9992693
augmentation part 0.1800858 magnetization 0.0119795
Broyden mixing:
rms(total) = 0.71477E-02 rms(broyden)= 0.71405E-02
rms(prec ) = 0.11664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
3.1722 3.1722 1.9706 1.1880 1.1880 0.8216 0.8216 0.7073 0.6088 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.72942884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.50554356
PAW double counting = 394.84348763 -395.59626570
entropy T*S EENTRO = 0.00580053
eigenvalues EBANDS = -96.93488466
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.95889060 eV
energy without entropy = -23.96469112 energy(sigma->0) = -23.96082410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.4033622E-02 (-0.1720440E-03)
number of electron 8.9999994 magnetization 1.0001832
augmentation part 0.1799997 magnetization 0.0129009
Broyden mixing:
rms(total) = 0.34181E-02 rms(broyden)= 0.34140E-02
rms(prec ) = 0.78889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
3.4601 3.4601 1.9962 1.3438 1.0688 1.0688 0.8621 0.8621 0.6900 0.6357
0.6068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.73579154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.50049138
PAW double counting = 394.88752798 -395.64045373
entropy T*S EENTRO = 0.00580069
eigenvalues EBANDS = -96.92735589
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.96292422 eV
energy without entropy = -23.96872491 energy(sigma->0) = -23.96485778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3221104E-02 (-0.8446421E-04)
number of electron 8.9999994 magnetization 0.9975397
augmentation part 0.1799531 magnetization 0.0102600
Broyden mixing:
rms(total) = 0.27059E-02 rms(broyden)= 0.27042E-02
rms(prec ) = 0.52891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
3.7119 3.7119 2.0833 1.9626 1.2003 0.9194 0.9194 0.9457 0.9457 0.7056
0.6162 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 137.13201205
-Hartree energ DENC = -299.77888989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.49635240
PAW double counting = 394.43101534 -395.18401746
entropy T*S EENTRO = 0.00580082
eigenvalues EBANDS = -96.88326343
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.96614532 eV
energy without entropy = -23.97194614 energy(sigma->0) = -23.96807893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------