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 0.511 0.520 0.527- 5 1.10 4 1.10 6 1.10
2 0.510 0.665 0.528-
3 0.515 0.338 0.526-
4 0.402 0.504 0.527- 1 1.10
5 0.566 0.506 0.621- 1 1.10
6 0.566 0.507 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)
0.511229680 0.519606490 0.526855220
0.510334710 0.664857680 0.527618610
0.515337790 0.338227130 0.526238180
0.402248330 0.504449010 0.527086270
0.566308790 0.505937120 0.621084880
0.565523420 0.507059020 0.431559250
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)
0.51122968 0.51960649 0.52685522
0.51033471 0.66485768 0.52761861
0.51533779 0.33822713 0.52623818
0.40224833 0.50444901 0.52708627
0.56630879 0.50593712 0.62108488
0.56552342 0.50705902 0.43155925
position of ions in cartesian coordinates (Angst):
5.11229680 5.19606490 5.26855220
5.10334710 6.64857680 5.27618610
5.15337790 3.38227130 5.26238180
4.02248330 5.04449010 5.27086270
5.66308790 5.05937120 6.21084880
5.65523420 5.07059020 4.31559250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 98914. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 420. kBytes
fftplans : 12087. kBytes
grid : 37715. kBytes
one-center: 36. kBytes
wavefun : 18656. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 9.0000000 magnetization 6.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1118
Maximum index for augmentation-charges 486 (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) : 0.2240106E+02 (-0.2016369E+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 = 136.54835086
-Hartree energ DENC = -265.23500906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.79634398
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00475514
eigenvalues EBANDS = -83.91630134
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.40106436 eV
energy without entropy = 22.40581950 energy(sigma->0) = 22.40264941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.3721321E+02 (-0.3631611E+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 = 136.54835086
-Hartree energ DENC = -265.23500906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.79634398
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00153841
eigenvalues EBANDS = -121.13580291
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.81214365 eV
energy without entropy = -14.81368207 energy(sigma->0) = -14.81265646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4507570E+01 (-0.4505916E+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 = 136.54835086
-Hartree energ DENC = -265.23500906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.79634398
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00585580
eigenvalues EBANDS = -125.64769047
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.31971383 eV
energy without entropy = -19.32556963 energy(sigma->0) = -19.32166577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.8591504E-01 (-0.8584663E-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 = 136.54835086
-Hartree energ DENC = -265.23500906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.79634398
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579830
eigenvalues EBANDS = -125.73354802
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.40562887 eV
energy without entropy = -19.41142718 energy(sigma->0) = -19.40756164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1074565E-02 (-0.1074548E-02)
number of electron 8.9999985 magnetization 3.7356541
augmentation part 0.2175929 magnetization 2.7471261
Broyden mixing:
rms(total) = 0.14227E+01 rms(broyden)= 0.14225E+01
rms(prec ) = 0.16937E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -265.23500906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.79634398
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579831
eigenvalues EBANDS = -125.73462258
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.40670344 eV
energy without entropy = -19.41250175 energy(sigma->0) = -19.40863621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) : 0.1260147E+02 (-0.4603227E+01)
number of electron 8.9999981 magnetization 2.5523815
augmentation part 0.1953686 magnetization 1.5449041
Broyden mixing:
rms(total) = 0.62400E+00 rms(broyden)= 0.62366E+00
rms(prec ) = 0.73550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8744
0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -285.11282230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.60065494
PAW double counting = 227.79214862 -228.56425018
entropy T*S EENTRO = 0.00579886
eigenvalues EBANDS = -106.88995602
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.80523037 eV
energy without entropy = -6.81102923 energy(sigma->0) = -6.80716333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1026988E+02 (-0.7301351E+00)
number of electron 8.9999982 magnetization 1.7593112
augmentation part 0.1856294 magnetization 0.7586414
Broyden mixing:
rms(total) = 0.36033E+00 rms(broyden)= 0.36029E+00
rms(prec ) = 0.42559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9051
0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -292.25579729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.53336665
PAW double counting = 301.51176454 -302.26675128
entropy T*S EENTRO = 0.00579962
eigenvalues EBANDS = -101.96668756
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.07510962 eV
energy without entropy = -17.08090924 energy(sigma->0) = -17.07704283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3612905E+01 (-0.1584481E+00)
number of electron 8.9999982 magnetization 1.1496363
augmentation part 0.1837760 magnetization 0.1536614
Broyden mixing:
rms(total) = 0.20631E+00 rms(broyden)= 0.20631E+00
rms(prec ) = 0.23646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
1.7337 1.0982 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -295.14308310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.59869487
PAW double counting = 355.21906266 -355.98356314
entropy T*S EENTRO = 0.00580056
eigenvalues EBANDS = -99.74812252
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.68801498 eV
energy without entropy = -20.69381554 energy(sigma->0) = -20.68994850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.2461739E+01 (-0.1579364E+00)
number of electron 8.9999982 magnetization 1.0939088
augmentation part 0.1800075 magnetization 0.1037698
Broyden mixing:
rms(total) = 0.49984E-01 rms(broyden)= 0.49906E-01
rms(prec ) = 0.67455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
1.8131 1.2490 0.7177 0.6925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -297.87923333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.80672210
PAW double counting = 398.12858284 -398.88455744
entropy T*S EENTRO = 0.00580151
eigenvalues EBANDS = -97.69026534
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.14975396 eV
energy without entropy = -23.15555547 energy(sigma->0) = -23.15168779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.2240034E+00 (-0.1117058E-01)
number of electron 8.9999982 magnetization 1.0390821
augmentation part 0.1795157 magnetization 0.0500165
Broyden mixing:
rms(total) = 0.32710E-01 rms(broyden)= 0.32690E-01
rms(prec ) = 0.50465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.6542 1.6542 0.8674 0.8674 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.14874851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.66227922
PAW double counting = 398.09432820 -398.84900665
entropy T*S EENTRO = 0.00580177
eigenvalues EBANDS = -97.50160709
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.37375736 eV
energy without entropy = -23.37955913 energy(sigma->0) = -23.37569128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2636633E+00 (-0.4375559E-01)
number of electron 8.9999982 magnetization 1.0237518
augmentation part 0.1789149 magnetization 0.0351832
Broyden mixing:
rms(total) = 0.26893E-01 rms(broyden)= 0.26873E-01
rms(prec ) = 0.41394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
1.7344 1.7344 0.8893 0.8893 0.6197 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.43069669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.50038859
PAW double counting = 394.13369372 -394.88585882
entropy T*S EENTRO = 0.00580153
eigenvalues EBANDS = -97.32394466
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.63742063 eV
energy without entropy = -23.64322215 energy(sigma->0) = -23.63935447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.3751900E-01 (-0.1044999E-01)
number of electron 8.9999982 magnetization 1.0211326
augmentation part 0.1784370 magnetization 0.0327003
Broyden mixing:
rms(total) = 0.21531E-01 rms(broyden)= 0.21510E-01
rms(prec ) = 0.35028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
1.9081 1.9081 1.2145 1.2145 0.7982 0.7982 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.53217909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.48131159
PAW double counting = 392.14320689 -392.89431836
entropy T*S EENTRO = 0.00580091
eigenvalues EBANDS = -97.24195727
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.67493963 eV
energy without entropy = -23.68074054 energy(sigma->0) = -23.67687326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.4108151E-01 (-0.8876969E-02)
number of electron 8.9999982 magnetization 1.0104639
augmentation part 0.1781539 magnetization 0.0219486
Broyden mixing:
rms(total) = 0.14785E-01 rms(broyden)= 0.14767E-01
rms(prec ) = 0.25637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.4526 2.4526 1.3448 1.3448 0.8151 0.8151 0.6290 0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.55074108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.44959924
PAW double counting = 389.23749131 -389.98764476
entropy T*S EENTRO = 0.00580119
eigenvalues EBANDS = -97.23372274
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.71602113 eV
energy without entropy = -23.72182232 energy(sigma->0) = -23.71795486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.2692898E-01 (-0.2829655E-02)
number of electron 8.9999982 magnetization 0.9985027
augmentation part 0.1779236 magnetization 0.0100203
Broyden mixing:
rms(total) = 0.74500E-02 rms(broyden)= 0.74305E-02
rms(prec ) = 0.15231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
2.6918 2.6918 1.8969 1.1017 1.1017 0.8856 0.7285 0.6083 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.62495035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.42873598
PAW double counting = 388.23286705 -388.98244479
entropy T*S EENTRO = 0.00580140
eigenvalues EBANDS = -97.16615512
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.74295012 eV
energy without entropy = -23.74875152 energy(sigma->0) = -23.74488392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1843931E-01 (-0.6899663E-03)
number of electron 8.9999982 magnetization 0.9990429
augmentation part 0.1778107 magnetization 0.0105828
Broyden mixing:
rms(total) = 0.49896E-02 rms(broyden)= 0.49827E-02
rms(prec ) = 0.10474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
3.1206 3.1206 1.9901 1.2599 0.9489 0.8225 0.8225 0.7715 0.6124 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.71819525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.42380499
PAW double counting = 388.91561792 -389.66524449
entropy T*S EENTRO = 0.00580150
eigenvalues EBANDS = -97.08636980
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.76138942 eV
energy without entropy = -23.76719092 energy(sigma->0) = -23.76332326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.2879020E-02 (-0.1132958E-03)
number of electron 8.9999982 magnetization 0.9979549
augmentation part 0.1777263 magnetization 0.0094708
Broyden mixing:
rms(total) = 0.30144E-02 rms(broyden)= 0.30116E-02
rms(prec ) = 0.70897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
3.2180 3.2180 2.0701 1.5823 1.0362 1.0362 0.8538 0.8538 0.7081 0.6351
0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.76929717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.41884823
PAW double counting = 388.53850050 -389.28828225
entropy T*S EENTRO = 0.00580166
eigenvalues EBANDS = -97.03303511
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.76426844 eV
energy without entropy = -23.77007010 energy(sigma->0) = -23.76620233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2888702E-02 (-0.5346910E-04)
number of electron 8.9999982 magnetization 0.9985147
augmentation part 0.1777051 magnetization 0.0100690
Broyden mixing:
rms(total) = 0.20976E-02 rms(broyden)= 0.20962E-02
rms(prec ) = 0.44841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
3.4818 3.4818 2.0272 2.0272 1.1024 1.1024 0.8613 0.8613 0.6956 0.6956
0.6406 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 136.54835086
-Hartree energ DENC = -298.84601912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.41792447
PAW double counting = 388.32713391 -389.07691994
entropy T*S EENTRO = 0.00580175
eigenvalues EBANDS = -96.95827392
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.76715714 eV
energy without entropy = -23.77295890 energy(sigma->0) = -23.76909106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------