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 12:57:57
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 0.463 0.527- 3 1.06 4 1.11 6 1.11 5 1.11
2 0.510 0.724 0.528-
3 0.515 0.357 0.526- 1 1.06
4 0.406 0.496 0.527- 1 1.11
5 0.564 0.500 0.617- 1 1.11
6 0.563 0.500 0.435- 1 1.11
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)
0.512263140 0.463391380 0.526511470
0.510090780 0.723909740 0.528044370
0.514748020 0.357124620 0.525791090
0.406269940 0.495673430 0.527220060
0.564258600 0.499575500 0.617457940
0.563352260 0.500461760 0.435417480
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)
0.51226314 0.46339138 0.52651147
0.51009078 0.72390974 0.52804437
0.51474802 0.35712462 0.52579109
0.40626994 0.49567343 0.52722006
0.56425860 0.49957550 0.61745794
0.56335226 0.50046176 0.43541748
position of ions in cartesian coordinates (Angst):
5.12263140 4.63391380 5.26511470
5.10090780 7.23909740 5.28044370
5.14748020 3.57124620 5.25791090
4.06269940 4.95673430 5.27220060
5.64258600 4.99575500 6.17457940
5.63352260 5.00461760 4.35417480
--------------------------------------------------------------------------------------------------------
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 98915. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 421. 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 1120
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) : 0.2397602E+02 (-0.2055345E+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 = 139.42894241
-Hartree energ DENC = -262.78416786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.92539421
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00102057
eigenvalues EBANDS = -87.80556060
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.97602265 eV
energy without entropy = 23.97704322 energy(sigma->0) = 23.97636284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.4039406E+02 (-0.3869516E+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 = 139.42894241
-Hartree energ DENC = -262.78416786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.92539421
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00508183
eigenvalues EBANDS = -128.20572684
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.41804118 eV
energy without entropy = -16.42312302 energy(sigma->0) = -16.41973513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.4431332E+01 (-0.4426340E+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 = 139.42894241
-Hartree energ DENC = -262.78416786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.92539421
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00580862
eigenvalues EBANDS = -132.63778552
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.84937307 eV
energy without entropy = -20.85518170 energy(sigma->0) = -20.85130928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1233855E+00 (-0.1233465E+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 = 139.42894241
-Hartree energ DENC = -262.78416786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.92539421
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -132.76116034
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.97275855 eV
energy without entropy = -20.97855652 energy(sigma->0) = -20.97469121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1243193E-02 (-0.1243190E-02)
number of electron 8.9999986 magnetization 3.7356542
augmentation part 0.2409442 magnetization 2.7500780
Broyden mixing:
rms(total) = 0.15293E+01 rms(broyden)= 0.15291E+01
rms(prec ) = 0.18219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -262.78416786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.92539421
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -132.76240354
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.97400175 eV
energy without entropy = -20.97979972 energy(sigma->0) = -20.97593440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) : 0.1400740E+02 (-0.4155059E+01)
number of electron 8.9999981 magnetization 2.5138560
augmentation part 0.2222672 magnetization 1.5074003
Broyden mixing:
rms(total) = 0.66052E+00 rms(broyden)= 0.66014E+00
rms(prec ) = 0.78841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -284.54078110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.51060981
PAW double counting = 244.81271713 -245.55826349
entropy T*S EENTRO = 0.00579805
eigenvalues EBANDS = -112.44046826
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.96660062 eV
energy without entropy = -6.97239867 energy(sigma->0) = -6.96853330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1206009E+02 (-0.9843946E+00)
number of electron 8.9999981 magnetization 1.7539478
augmentation part 0.2068539 magnetization 0.7589841
Broyden mixing:
rms(total) = 0.38018E+00 rms(broyden)= 0.38012E+00
rms(prec ) = 0.44006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -293.96585950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.93585933
PAW double counting = 344.70361559 -345.53403780
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -105.41585176
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.02668877 eV
energy without entropy = -19.03248689 energy(sigma->0) = -19.02862148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2911162E+01 (-0.5902695E-01)
number of electron 8.9999981 magnetization 1.1421845
augmentation part 0.2052150 magnetization 0.1516430
Broyden mixing:
rms(total) = 0.22496E+00 rms(broyden)= 0.22495E+00
rms(prec ) = 0.26056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.7983 1.0490 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -297.34826391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.38580295
PAW double counting = 414.61599829 -415.40297313
entropy T*S EENTRO = 0.00579816
eigenvalues EBANDS = -102.43800046
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.93785085 eV
energy without entropy = -21.94364901 energy(sigma->0) = -21.93978357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2707051E+01 (-0.1388220E+00)
number of electron 8.9999982 magnetization 1.0529806
augmentation part 0.2013055 magnetization 0.0668546
Broyden mixing:
rms(total) = 0.39868E-01 rms(broyden)= 0.39818E-01
rms(prec ) = 0.58085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
1.9289 1.2034 0.8403 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -300.83398922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.38515387
PAW double counting = 476.00039515 -476.79831567
entropy T*S EENTRO = 0.00579825
eigenvalues EBANDS = -99.64773166
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.64490203 eV
energy without entropy = -24.65070028 energy(sigma->0) = -24.64683478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) :-0.2585750E+00 (-0.6532594E-02)
number of electron 8.9999982 magnetization 1.0221074
augmentation part 0.2010653 magnetization 0.0369738
Broyden mixing:
rms(total) = 0.20999E-01 rms(broyden)= 0.20988E-01
rms(prec ) = 0.38608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
1.8544 1.3576 0.6203 0.8263 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -301.52769535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.20217439
PAW double counting = 479.97072763 -480.76973376
entropy T*S EENTRO = 0.00579826
eigenvalues EBANDS = -99.02853544
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.90347701 eV
energy without entropy = -24.90927527 energy(sigma->0) = -24.90540976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.4452005E-01 (-0.1846915E-02)
number of electron 8.9999982 magnetization 0.9840596
augmentation part 0.2007579 magnetization -0.0007383
Broyden mixing:
rms(total) = 0.13828E-01 rms(broyden)= 0.13826E-01
rms(prec ) = 0.28228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
1.9919 1.9919 1.1378 0.9411 0.6949 0.6210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -302.05786289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.18361632
PAW double counting = 476.59593217 -477.39291993
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -98.52634823
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.94799706 eV
energy without entropy = -24.95379530 energy(sigma->0) = -24.94992981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7222833E-01 (-0.6233503E-02)
number of electron 8.9999982 magnetization 0.9825564
augmentation part 0.2005160 magnetization -0.0020114
Broyden mixing:
rms(total) = 0.62990E-02 rms(broyden)= 0.62964E-02
rms(prec ) = 0.14534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
2.5989 2.1852 1.2093 0.9424 0.8418 0.6236 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -302.95986053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.15393300
PAW double counting = 470.17991440 -470.97899775
entropy T*S EENTRO = 0.00579816
eigenvalues EBANDS = -97.66479992
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.02022538 eV
energy without entropy = -25.02602354 energy(sigma->0) = -25.02215810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.1336642E-01 (-0.9873624E-03)
number of electron 8.9999982 magnetization 0.9978431
augmentation part 0.2003774 magnetization 0.0134428
Broyden mixing:
rms(total) = 0.48396E-02 rms(broyden)= 0.48387E-02
rms(prec ) = 0.11053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
2.8684 2.1847 1.1980 1.1980 0.8101 0.8101 0.6412 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.25284209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.15395476
PAW double counting = 469.51462900 -470.31349952
entropy T*S EENTRO = 0.00579816
eigenvalues EBANDS = -97.38541937
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.03359181 eV
energy without entropy = -25.03938997 energy(sigma->0) = -25.03552453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1222233E-01 (-0.5491039E-03)
number of electron 8.9999982 magnetization 1.0081537
augmentation part 0.2002620 magnetization 0.0237828
Broyden mixing:
rms(total) = 0.32576E-02 rms(broyden)= 0.32571E-02
rms(prec ) = 0.69809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
3.3225 2.2852 1.4518 1.4518 0.9056 0.9056 0.7116 0.6600 0.6088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.49101066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.15062985
PAW double counting = 468.85124033 -469.64979804
entropy T*S EENTRO = 0.00579819
eigenvalues EBANDS = -97.15646105
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.04581414 eV
energy without entropy = -25.05161233 energy(sigma->0) = -25.04774687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.4975340E-02 (-0.2547151E-03)
number of electron 8.9999982 magnetization 1.0049302
augmentation part 0.2002091 magnetization 0.0205197
Broyden mixing:
rms(total) = 0.17470E-02 rms(broyden)= 0.17465E-02
rms(prec ) = 0.40124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
4.6481 2.6886 1.9546 1.3679 1.0724 0.8777 0.8777 0.7230 0.6115 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.59311306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.14744024
PAW double counting = 468.72156690 -469.51977563
entropy T*S EENTRO = 0.00579821
eigenvalues EBANDS = -97.05649340
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.05078948 eV
energy without entropy = -25.05658769 energy(sigma->0) = -25.05272222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.6412500E-02 (-0.8909941E-04)
number of electron 8.9999982 magnetization 0.9998276
augmentation part 0.2001991 magnetization 0.0154223
Broyden mixing:
rms(total) = 0.11533E-02 rms(broyden)= 0.11530E-02
rms(prec ) = 0.26415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
5.3190 2.8667 2.0001 1.3795 1.1317 0.8857 0.8857 0.8823 0.7119 0.6213
0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.60763247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.14155802
PAW double counting = 469.23833295 -470.03632545
entropy T*S EENTRO = 0.00579821
eigenvalues EBANDS = -97.04272049
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.05720198 eV
energy without entropy = -25.06300019 energy(sigma->0) = -25.05913472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3446936E-02 (-0.3515673E-04)
number of electron 8.9999982 magnetization 0.9982291
augmentation part 0.2001905 magnetization 0.0138453
Broyden mixing:
rms(total) = 0.95677E-03 rms(broyden)= 0.95666E-03
rms(prec ) = 0.16121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
6.0284 3.2479 2.1265 1.9521 1.3560 1.0871 0.8907 0.8907 0.7343 0.6850
0.6186 0.6186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.60824685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13744589
PAW double counting = 469.55436994 -470.35239990
entropy T*S EENTRO = 0.00579822
eigenvalues EBANDS = -97.04140347
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.06064892 eV
energy without entropy = -25.06644714 energy(sigma->0) = -25.06258166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.9006360E-03 (-0.6101304E-05)
number of electron 8.9999982 magnetization 0.9991375
augmentation part 0.2001861 magnetization 0.0147678
Broyden mixing:
rms(total) = 0.41042E-03 rms(broyden)= 0.41038E-03
rms(prec ) = 0.79097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7521
6.6801 3.7201 2.4682 2.0418 1.3644 1.1156 0.9428 0.9428 0.8734 0.7337
0.6566 0.6176 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.59563624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13522034
PAW double counting = 469.48741205 -470.28557911
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -97.05255208
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.06154955 eV
energy without entropy = -25.06734779 energy(sigma->0) = -25.06348230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.3725873E-03 (-0.2762457E-05)
number of electron 8.9999982 magnetization 0.9999199
augmentation part 0.2001849 magnetization 0.0155504
Broyden mixing:
rms(total) = 0.29114E-03 rms(broyden)= 0.29112E-03
rms(prec ) = 0.48320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
7.1241 4.1504 2.6074 2.0797 1.3794 1.3794 1.0342 0.9206 0.9206 0.7798
0.7123 0.6504 0.6167 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 139.42894241
-Hartree energ DENC = -303.58568412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13423525
PAW double counting = 469.33966222 -470.13788240
entropy T*S EENTRO = 0.00579825
eigenvalues EBANDS = -97.06183859
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.06192214 eV
energy without entropy = -25.06772039 energy(sigma->0) = -25.06385489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------