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 0.457 0.527- 3 1.07 4 1.12 5 1.12 6 1.12
2 0.512 0.751 0.527-
3 0.513 0.350 0.526- 1 1.07
4 0.406 0.493 0.527- 1 1.12
5 0.564 0.495 0.618- 1 1.12
6 0.564 0.495 0.435- 1 1.12
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)
0.511913530 0.456669700 0.526609630
0.511649160 0.750717640 0.527423820
0.513201440 0.349855190 0.526330400
0.406239440 0.492804550 0.526946480
0.564192130 0.494871840 0.617676160
0.563787030 0.495217500 0.435455910
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)
0.51191353 0.45666970 0.52660963
0.51164916 0.75071764 0.52742382
0.51320144 0.34985519 0.52633040
0.40623944 0.49280455 0.52694648
0.56419213 0.49487184 0.61767616
0.56378703 0.49521750 0.43545591
position of ions in cartesian coordinates (Angst):
5.11913530 4.56669700 5.26609630
5.11649160 7.50717640 5.27423820
5.13201440 3.49855190 5.26330400
4.06239440 4.92804550 5.26946480
5.64192130 4.94871840 6.17676160
5.63787030 4.95217500 4.35455910
--------------------------------------------------------------------------------------------------------
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 482 (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) : 0.2334263E+02 (-0.2052050E+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 = 133.46878797
-Hartree energ DENC = -257.87092321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81173871
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00354492
eigenvalues EBANDS = -87.28294999
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.34263347 eV
energy without entropy = 23.33908855 energy(sigma->0) = 23.34145183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3946479E+02 (-0.3756685E+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 = 133.46878797
-Hartree energ DENC = -257.87092321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81173871
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00622147
eigenvalues EBANDS = -126.75042078
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.12216077 eV
energy without entropy = -16.12838224 energy(sigma->0) = -16.12423460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.4681014E+01 (-0.4674058E+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 = 133.46878797
-Hartree energ DENC = -257.87092321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81173871
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00580469
eigenvalues EBANDS = -131.43101780
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.80317457 eV
energy without entropy = -20.80897926 energy(sigma->0) = -20.80510947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1294958E+00 (-0.1294676E+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 = 133.46878797
-Hartree energ DENC = -257.87092321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81173871
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579798
eigenvalues EBANDS = -131.56050693
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.93267041 eV
energy without entropy = -20.93846839 energy(sigma->0) = -20.93460307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1101966E-02 (-0.1101961E-02)
number of electron 8.9999988 magnetization 3.7356544
augmentation part 0.2385904 magnetization 2.7497240
Broyden mixing:
rms(total) = 0.15209E+01 rms(broyden)= 0.15206E+01
rms(prec ) = 0.18100E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -257.87092321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.81173871
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579799
eigenvalues EBANDS = -131.56160890
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.93377237 eV
energy without entropy = -20.93957036 energy(sigma->0) = -20.93570504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) : 0.1360872E+02 (-0.4122575E+01)
number of electron 8.9999981 magnetization 2.5183392
augmentation part 0.2200204 magnetization 1.5111869
Broyden mixing:
rms(total) = 0.65622E+00 rms(broyden)= 0.65584E+00
rms(prec ) = 0.78237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -279.33739842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.02297865
PAW double counting = 242.31223241 -243.05037275
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -111.56192439
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.32505361 eV
energy without entropy = -7.33085168 energy(sigma->0) = -7.32698630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.1176809E+02 (-0.9879793E+00)
number of electron 8.9999982 magnetization 1.7681512
augmentation part 0.2041937 magnetization 0.7730626
Broyden mixing:
rms(total) = 0.38031E+00 rms(broyden)= 0.38026E+00
rms(prec ) = 0.44026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -288.52367119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.79667347
PAW double counting = 338.89605227 -339.72488785
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -104.82673633
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.09313868 eV
energy without entropy = -19.09893680 energy(sigma->0) = -19.09507139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2826104E+01 (-0.5607114E-01)
number of electron 8.9999982 magnetization 1.1406994
augmentation part 0.2030780 magnetization 0.1498843
Broyden mixing:
rms(total) = 0.22504E+00 rms(broyden)= 0.22503E+00
rms(prec ) = 0.26132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
1.7925 1.0477 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -291.66922523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.30338947
PAW double counting = 405.06931687 -405.84710083
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -102.06505375
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.91924249 eV
energy without entropy = -21.92504067 energy(sigma->0) = -21.92117522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2812280E+01 (-0.1498106E+00)
number of electron 8.9999983 magnetization 1.0541938
augmentation part 0.1992144 magnetization 0.0677482
Broyden mixing:
rms(total) = 0.37854E-01 rms(broyden)= 0.37801E-01
rms(prec ) = 0.56430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.9130 1.1901 0.8475 0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -295.20626146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22962877
PAW double counting = 465.51891094 -466.31166373
entropy T*S EENTRO = 0.00579825
eigenvalues EBANDS = -99.25156824
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.73152266 eV
energy without entropy = -24.73732091 energy(sigma->0) = -24.73345541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.2347392E+00 (-0.5404602E-02)
number of electron 8.9999983 magnetization 1.0220325
augmentation part 0.1988549 magnetization 0.0366323
Broyden mixing:
rms(total) = 0.20978E-01 rms(broyden)= 0.20967E-01
rms(prec ) = 0.38781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
1.8537 1.3300 0.6232 0.8222 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -295.91218064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.06181623
PAW double counting = 468.91545297 -469.70712710
entropy T*S EENTRO = 0.00579826
eigenvalues EBANDS = -98.61365439
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.96626184 eV
energy without entropy = -24.97206011 energy(sigma->0) = -24.96819460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.4817994E-01 (-0.1704313E-02)
number of electron 8.9999983 magnetization 0.9823090
augmentation part 0.1985392 magnetization -0.0027323
Broyden mixing:
rms(total) = 0.13635E-01 rms(broyden)= 0.13633E-01
rms(prec ) = 0.28153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
2.0061 2.0061 1.1238 0.9528 0.6973 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -296.45174021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.03868826
PAW double counting = 465.36238039 -466.15428843
entropy T*S EENTRO = 0.00579826
eigenvalues EBANDS = -98.09891286
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.01444178 eV
energy without entropy = -25.02024004 energy(sigma->0) = -25.01637453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.4392889E-01 (-0.2281809E-02)
number of electron 8.9999983 magnetization 0.9795668
augmentation part 0.1983718 magnetization -0.0052816
Broyden mixing:
rms(total) = 0.62926E-02 rms(broyden)= 0.62913E-02
rms(prec ) = 0.14444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.6346 2.1336 1.2009 0.8939 0.8939 0.6277 0.6670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -297.35348177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.02656416
PAW double counting = 458.88444353 -459.67695273
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -97.22837485
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.05837067 eV
energy without entropy = -25.06416885 energy(sigma->0) = -25.06030340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1157657E-01 (-0.2700460E-03)
number of electron 8.9999983 magnetization 0.9934997
augmentation part 0.1982719 magnetization 0.0088037
Broyden mixing:
rms(total) = 0.46527E-02 rms(broyden)= 0.46523E-02
rms(prec ) = 0.10737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
2.9559 2.1031 1.1944 1.1944 0.8666 0.7799 0.6515 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -297.67417589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.02998545
PAW double counting = 458.44706655 -459.23941881
entropy T*S EENTRO = 0.00579818
eigenvalues EBANDS = -96.92283553
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.06994724 eV
energy without entropy = -25.07574542 energy(sigma->0) = -25.07187997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.8633992E-02 (-0.2221930E-03)
number of electron 8.9999983 magnetization 1.0084138
augmentation part 0.1981388 magnetization 0.0237431
Broyden mixing:
rms(total) = 0.31766E-02 rms(broyden)= 0.31763E-02
rms(prec ) = 0.68473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
3.4036 2.1751 1.4420 1.4240 0.8996 0.8996 0.7250 0.6637 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -297.96984054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.03447779
PAW double counting = 458.10105012 -458.89320329
entropy T*S EENTRO = 0.00579821
eigenvalues EBANDS = -96.64049634
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.07858124 eV
energy without entropy = -25.08437945 energy(sigma->0) = -25.08051397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.3293516E-02 (-0.2573177E-03)
number of electron 8.9999983 magnetization 1.0067676
augmentation part 0.1980790 magnetization 0.0220391
Broyden mixing:
rms(total) = 0.18493E-02 rms(broyden)= 0.18489E-02
rms(prec ) = 0.40661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
4.7049 2.5857 1.9060 1.4318 1.0325 0.8952 0.8952 0.7292 0.6146 0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -298.08150066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.03294963
PAW double counting = 457.75329602 -458.54510861
entropy T*S EENTRO = 0.00579823
eigenvalues EBANDS = -96.53094218
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.08187475 eV
energy without entropy = -25.08767298 energy(sigma->0) = -25.08380750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.7248973E-02 (-0.8998696E-04)
number of electron 8.9999983 magnetization 0.9999024
augmentation part 0.1980857 magnetization 0.0151636
Broyden mixing:
rms(total) = 0.11965E-02 rms(broyden)= 0.11964E-02
rms(prec ) = 0.25477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
5.3627 2.8021 1.9587 1.4653 1.1183 0.9400 0.9400 0.8077 0.7227 0.6255
0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -298.07565106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.02499035
PAW double counting = 458.16135478 -458.95280500
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -96.53644384
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.08912372 eV
energy without entropy = -25.09492197 energy(sigma->0) = -25.09105647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.3792248E-02 (-0.4062389E-04)
number of electron 8.9999983 magnetization 0.9980187
augmentation part 0.1980929 magnetization 0.0133009
Broyden mixing:
rms(total) = 0.11897E-02 rms(broyden)= 0.11894E-02
rms(prec ) = 0.17758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
5.6140 3.1520 1.9676 1.9676 1.4018 1.0578 0.9032 0.9032 0.7397 0.6971
0.6228 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -298.07583034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.02084867
PAW double counting = 458.54978471 -459.34116209
entropy T*S EENTRO = 0.00579825
eigenvalues EBANDS = -96.53598799
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.09291597 eV
energy without entropy = -25.09871422 energy(sigma->0) = -25.09484872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.7722211E-03 (-0.5740316E-05)
number of electron 8.9999983 magnetization 0.9989128
augmentation part 0.1980817 magnetization 0.0142127
Broyden mixing:
rms(total) = 0.48354E-03 rms(broyden)= 0.48350E-03
rms(prec ) = 0.82663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
6.5598 4.0092 2.5064 2.0458 1.4020 1.0813 0.9778 0.9778 0.8863 0.7396
0.6685 0.6214 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -298.06605718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.01871453
PAW double counting = 458.46018116 -459.25177815
entropy T*S EENTRO = 0.00579826
eigenvalues EBANDS = -96.54417963
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.09368819 eV
energy without entropy = -25.09948645 energy(sigma->0) = -25.09562095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.3215361E-03 (-0.3644390E-05)
number of electron 8.9999983 magnetization 0.9996536
augmentation part 0.1980758 magnetization 0.0149522
Broyden mixing:
rms(total) = 0.37755E-03 rms(broyden)= 0.37744E-03
rms(prec ) = 0.54584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7769
7.1241 4.2059 2.5595 2.0195 1.3899 1.1777 0.9824 0.9824 1.0023 0.7826
0.7294 0.6219 0.6219 0.6764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.46878797
-Hartree energ DENC = -298.05548910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.01739386
PAW double counting = 458.26956055 -459.06130648
entropy T*S EENTRO = 0.00579827
eigenvalues EBANDS = -96.55359965
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.09400973 eV
energy without entropy = -25.09980800 energy(sigma->0) = -25.09594249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------