vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.08 12:57:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real-space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore, set LREAL=.FALSE. in the INCAR file. |
| |
-----------------------------------------------------------------------------
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.512 0.466 0.527- 3 1.02 4 1.11 5 1.11 6 1.11
2 0.510 0.693 0.528-
3 0.515 0.364 0.526- 1 1.02
4 0.408 0.504 0.527- 1 1.11
5 0.564 0.506 0.616- 1 1.11
6 0.563 0.507 0.436- 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)
0.512098940 0.465685020 0.526598050
0.510110990 0.693171330 0.527838740
0.514567790 0.363602900 0.526069630
0.407815650 0.503948530 0.527119110
0.563626210 0.506331070 0.616353380
0.562763150 0.507397580 0.436463500
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)
0.51209894 0.46568502 0.52659805
0.51011099 0.69317133 0.52783874
0.51456779 0.36360290 0.52606963
0.40781565 0.50394853 0.52711911
0.56362621 0.50633107 0.61635338
0.56276315 0.50739758 0.43646350
position of ions in cartesian coordinates (Angst):
5.12098940 4.65685020 5.26598050
5.10110990 6.93171330 5.27838740
5.14567790 3.63602900 5.26069630
4.07815650 5.03948530 5.27119110
5.63626210 5.06331070 6.16353380
5.62763150 5.07397580 4.36463500
--------------------------------------------------------------------------------------------------------
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 1113
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 : 537
total energy-change (2. order) : 0.2162115E+02 (-0.2094787E+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 = 147.31393698
-Hartree energ DENC = -269.23040465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.10147359
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00270054
eigenvalues EBANDS = -91.77899142
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.62115009 eV
energy without entropy = 21.61844956 energy(sigma->0) = 21.62024991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.3800863E+02 (-0.3612113E+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 = 147.31393698
-Hartree energ DENC = -269.23040465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.10147359
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00290287
eigenvalues EBANDS = -129.78782205
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.38747820 eV
energy without entropy = -16.39038107 energy(sigma->0) = -16.38844583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4353504E+01 (-0.4351621E+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 = 147.31393698
-Hartree energ DENC = -269.23040465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.10147359
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00581260
eigenvalues EBANDS = -134.14423568
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.74098211 eV
energy without entropy = -20.74679471 energy(sigma->0) = -20.74291964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1187012E+00 (-0.1186534E+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 = 147.31393698
-Hartree energ DENC = -269.23040465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.10147359
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -134.26292221
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.85968328 eV
energy without entropy = -20.86548123 energy(sigma->0) = -20.86161593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.1246431E-02 (-0.1246419E-02)
number of electron 8.9999984 magnetization 3.7356542
augmentation part 0.2434120 magnetization 2.7505155
Broyden mixing:
rms(total) = 0.15383E+01 rms(broyden)= 0.15381E+01
rms(prec ) = 0.18354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -269.23040465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.10147359
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -134.26416864
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.86092972 eV
energy without entropy = -20.86672766 energy(sigma->0) = -20.86286236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) : 0.1438034E+02 (-0.4283875E+01)
number of electron 8.9999977 magnetization 2.5124761
augmentation part 0.2242786 magnetization 1.5074487
Broyden mixing:
rms(total) = 0.67043E+00 rms(broyden)= 0.67006E+00
rms(prec ) = 0.79919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -291.32236517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.95332973
PAW double counting = 248.00705497 -248.75977688
entropy T*S EENTRO = 0.00579796
eigenvalues EBANDS = -113.49341184
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.48058941 eV
energy without entropy = -6.48638737 energy(sigma->0) = -6.48252207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.1230487E+02 (-0.9795082E+00)
number of electron 8.9999977 magnetization 1.7517368
augmentation part 0.2091752 magnetization 0.7574381
Broyden mixing:
rms(total) = 0.38504E+00 rms(broyden)= 0.38498E+00
rms(prec ) = 0.44464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -300.94373951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.11365638
PAW double counting = 351.80631261 -352.63728133
entropy T*S EENTRO = 0.00579803
eigenvalues EBANDS = -106.25898625
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.78545824 eV
energy without entropy = -18.79125627 energy(sigma->0) = -18.78739092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.2909665E+01 (-0.5924581E-01)
number of electron 8.9999978 magnetization 1.1414605
augmentation part 0.2074153 magnetization 0.1513329
Broyden mixing:
rms(total) = 0.22646E+00 rms(broyden)= 0.22645E+00
rms(prec ) = 0.26158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.8056 1.0459 0.6504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -304.45823973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.57260482
PAW double counting = 425.37834899 -426.17589540
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -103.14652156
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.69512298 eV
energy without entropy = -21.70092106 energy(sigma->0) = -21.69705568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2677719E+01 (-0.1345637E+00)
number of electron 8.9999978 magnetization 1.0523373
augmentation part 0.2035791 magnetization 0.0665041
Broyden mixing:
rms(total) = 0.40085E-01 rms(broyden)= 0.40039E-01
rms(prec ) = 0.57980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
1.9409 1.2062 0.8339 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -307.98375938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.59019951
PAW double counting = 489.45196679 -490.25499478
entropy T*S EENTRO = 0.00579813
eigenvalues EBANDS = -100.31083423
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.37284214 eV
energy without entropy = -24.37864027 energy(sigma->0) = -24.37477485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.2941313E+00 (-0.1145772E-01)
number of electron 8.9999978 magnetization 1.0254146
augmentation part 0.2032115 magnetization 0.0406636
Broyden mixing:
rms(total) = 0.21201E-01 rms(broyden)= 0.21188E-01
rms(prec ) = 0.38553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
1.8436 1.3819 0.6228 0.8305 0.8305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -308.66914001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.38961659
PAW double counting = 494.06173056 -494.87032953
entropy T*S EENTRO = 0.00579813
eigenvalues EBANDS = -99.71343098
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.66697341 eV
energy without entropy = -24.67277155 energy(sigma->0) = -24.66890613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.6329797E-01 (-0.1997320E-02)
number of electron 8.9999978 magnetization 0.9872911
augmentation part 0.2029128 magnetization 0.0028994
Broyden mixing:
rms(total) = 0.13652E-01 rms(broyden)= 0.13650E-01
rms(prec ) = 0.28060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
1.9648 1.9648 1.1366 0.9355 0.7037 0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -309.14021537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.34843906
PAW double counting = 490.26853193 -491.07500069
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -99.26660626
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.73027139 eV
energy without entropy = -24.73606951 energy(sigma->0) = -24.73220409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.9441963E-01 (-0.1586042E-01)
number of electron 8.9999979 magnetization 0.9880206
augmentation part 0.2024721 magnetization 0.0040292
Broyden mixing:
rms(total) = 0.74907E-02 rms(broyden)= 0.74843E-02
rms(prec ) = 0.15805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.3632 2.3632 1.1602 0.9979 0.7559 0.6219 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -309.98428777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.31364041
PAW double counting = 484.19123663 -484.99854047
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -98.48131971
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.82469102 eV
energy without entropy = -24.83048909 energy(sigma->0) = -24.82662371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.1193799E-01 (-0.1514246E-02)
number of electron 8.9999979 magnetization 0.9991186
augmentation part 0.2023949 magnetization 0.0152405
Broyden mixing:
rms(total) = 0.55274E-02 rms(broyden)= 0.55246E-02
rms(prec ) = 0.12299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.5166 2.5166 1.2278 1.2278 0.8321 0.8321 0.6274 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -310.20260614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.30878905
PAW double counting = 482.82226704 -483.62916142
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -98.27049742
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.83662901 eV
energy without entropy = -24.84242708 energy(sigma->0) = -24.83856170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 402
total energy-change (2. order) :-0.1809642E-01 (-0.1657408E-02)
number of electron 8.9999979 magnetization 1.0069620
augmentation part 0.2022339 magnetization 0.0231663
Broyden mixing:
rms(total) = 0.33854E-02 rms(broyden)= 0.33823E-02
rms(prec ) = 0.79296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
3.0205 2.5830 1.5271 1.4367 0.9165 0.9165 0.6216 0.7141 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -310.38513640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.29816110
PAW double counting = 482.46235403 -483.26892672
entropy T*S EENTRO = 0.00579809
eigenvalues EBANDS = -98.09575735
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.85472543 eV
energy without entropy = -24.86052352 energy(sigma->0) = -24.85665812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.7037873E-02 (-0.3812034E-03)
number of electron 8.9999979 magnetization 1.0032544
augmentation part 0.2021911 magnetization 0.0194402
Broyden mixing:
rms(total) = 0.21393E-02 rms(broyden)= 0.21372E-02
rms(prec ) = 0.44374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
4.3587 2.8359 1.9926 1.3180 1.0957 0.8615 0.8615 0.7252 0.6225 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -310.47933154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.29152976
PAW double counting = 482.35837771 -483.16452452
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -98.00239464
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.86176330 eV
energy without entropy = -24.86756140 energy(sigma->0) = -24.86369600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.5381409E-02 (-0.5354572E-04)
number of electron 8.9999979 magnetization 0.9995884
augmentation part 0.2021755 magnetization 0.0157959
Broyden mixing:
rms(total) = 0.13919E-02 rms(broyden)= 0.13910E-02
rms(prec ) = 0.32112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
4.9688 2.9583 2.0406 1.2686 1.0487 1.0487 0.8570 0.8570 0.6946 0.6296
0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -310.50769456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.28806531
PAW double counting = 482.81238646 -483.61845085
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -97.97603098
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.86714471 eV
energy without entropy = -24.87294281 energy(sigma->0) = -24.86907741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3107638E-02 (-0.2481372E-04)
number of electron 8.9999979 magnetization 0.9987421
augmentation part 0.2021582 magnetization 0.0149732
Broyden mixing:
rms(total) = 0.98997E-03 rms(broyden)= 0.98980E-03
rms(prec ) = 0.19710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
5.5406 3.1308 2.1001 1.8799 1.2980 1.0969 0.8951 0.8951 0.7448 0.6839
0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -310.52286238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.28543407
PAW double counting = 483.12664275 -483.93283903
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -97.96120768
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.87025235 eV
energy without entropy = -24.87605045 energy(sigma->0) = -24.87218505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1270772E-02 (-0.9636730E-05)
number of electron 8.9999979 magnetization 0.9996961
augmentation part 0.2021528 magnetization 0.0159372
Broyden mixing:
rms(total) = 0.57454E-03 rms(broyden)= 0.57447E-03
rms(prec ) = 0.11386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
6.1850 3.2555 2.3990 2.0691 1.2430 1.2430 0.9196 0.9196 0.8285 0.7660
0.6583 0.6212 0.6344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 147.31393698
-Hartree energ DENC = -310.51688138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.28328981
PAW double counting = 483.07606762 -483.88235520
entropy T*S EENTRO = 0.00579811
eigenvalues EBANDS = -97.96622390
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.87152312 eV
energy without entropy = -24.87732123 energy(sigma->0) = -24.87345582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------