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 12:57:55
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 0.556 0.527- 2 1.05 4 1.14 5 1.14 6 1.14
2 0.510 0.661 0.528- 1 1.05
3 0.518 0.275 0.526-
4 0.404 0.516 0.527- 1 1.14
5 0.565 0.516 0.619- 1 1.14
6 0.564 0.517 0.434- 1 1.14
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)
0.510597970 0.556087280 0.526849100
0.510195170 0.660758490 0.527512000
0.517858680 0.275059670 0.526366280
0.403981740 0.515615650 0.527092710
0.564582130 0.515708900 0.618872260
0.563767020 0.516906430 0.433750060
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)
0.51059797 0.55608728 0.52684910
0.51019517 0.66075849 0.52751200
0.51785868 0.27505967 0.52636628
0.40398174 0.51561565 0.52709271
0.56458213 0.51570890 0.61887226
0.56376702 0.51690643 0.43375006
position of ions in cartesian coordinates (Angst):
5.10597970 5.56087280 5.26849100
5.10195170 6.60758490 5.27512000
5.17858680 2.75059670 5.26366280
4.03981740 5.15615650 5.27092710
5.64582130 5.15708900 6.18872260
5.63767020 5.16906430 4.33750060
--------------------------------------------------------------------------------------------------------
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 1116
Maximum index for augmentation-charges 481 (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) : 0.2346634E+02 (-0.2038273E+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 = 132.46426913
-Hartree energ DENC = -257.97248424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.76845874
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00517537
eigenvalues EBANDS = -86.00115840
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.46634492 eV
energy without entropy = 23.47152029 energy(sigma->0) = 23.46807004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.3938596E+02 (-0.3712950E+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 = 132.46426913
-Hartree energ DENC = -257.97248424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.76845874
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00073702
eigenvalues EBANDS = -125.39302699
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.91961128 eV
energy without entropy = -15.92034830 energy(sigma->0) = -15.91985696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4702071E+01 (-0.4699457E+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 = 132.46426913
-Hartree energ DENC = -257.97248424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.76845874
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00584431
eigenvalues EBANDS = -130.10020574
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.62168274 eV
energy without entropy = -20.62752705 energy(sigma->0) = -20.62363085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.1257818E+00 (-0.1257059E+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 = 132.46426913
-Hartree energ DENC = -257.97248424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.76845874
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -130.22594120
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.74746454 eV
energy without entropy = -20.75326251 energy(sigma->0) = -20.74939720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.1213726E-02 (-0.1213702E-02)
number of electron 8.9999992 magnetization 3.7356541
augmentation part 0.2349518 magnetization 2.7493509
Broyden mixing:
rms(total) = 0.15066E+01 rms(broyden)= 0.15063E+01
rms(prec ) = 0.17921E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -257.97248424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.76845874
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -130.22715492
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.74867827 eV
energy without entropy = -20.75447624 energy(sigma->0) = -20.75061092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) : 0.1370967E+02 (-0.4171408E+01)
number of electron 8.9999989 magnetization 2.5234182
augmentation part 0.2164879 magnetization 1.5161126
Broyden mixing:
rms(total) = 0.64939E+00 rms(broyden)= 0.64902E+00
rms(prec ) = 0.77338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -279.07888471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.07903736
PAW double counting = 239.25282643 -239.98728848
entropy T*S EENTRO = 0.00579804
eigenvalues EBANDS = -110.58961392
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.03901132 eV
energy without entropy = -7.04480936 energy(sigma->0) = -7.04094400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1184513E+02 (-0.9776347E+00)
number of electron 8.9999989 magnetization 1.7685464
augmentation part 0.2012079 magnetization 0.7731410
Broyden mixing:
rms(total) = 0.37771E+00 rms(broyden)= 0.37766E+00
rms(prec ) = 0.43794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -287.95689819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.76678385
PAW double counting = 331.71414564 -332.53346948
entropy T*S EENTRO = 0.00579809
eigenvalues EBANDS = -104.15961566
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.88414179 eV
energy without entropy = -18.88993988 energy(sigma->0) = -18.88607449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.2877479E+01 (-0.6065558E-01)
number of electron 8.9999989 magnetization 1.1393790
augmentation part 0.2000702 magnetization 0.1484515
Broyden mixing:
rms(total) = 0.22238E+00 rms(broyden)= 0.22237E+00
rms(prec ) = 0.25816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
1.7948 1.0497 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -291.00001159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.23565134
PAW double counting = 395.13010935 -395.89971002
entropy T*S EENTRO = 0.00579813
eigenvalues EBANDS = -101.51257207
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.76162090 eV
energy without entropy = -21.76741903 energy(sigma->0) = -21.76355361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2840004E+01 (-0.1545901E+00)
number of electron 8.9999989 magnetization 1.0569088
augmentation part 0.1960826 magnetization 0.0706698
Broyden mixing:
rms(total) = 0.38616E-01 rms(broyden)= 0.38562E-01
rms(prec ) = 0.56222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
1.9072 1.1928 0.8365 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -294.45996183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.14137512
PAW double counting = 452.45149639 -453.23566979
entropy T*S EENTRO = 0.00579819
eigenvalues EBANDS = -98.78377737
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.60162532 eV
energy without entropy = -24.60742351 energy(sigma->0) = -24.60355805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 402
total energy-change (2. order) :-0.2369820E+00 (-0.5489118E-02)
number of electron 8.9999989 magnetization 1.0217155
augmentation part 0.1958383 magnetization 0.0364104
Broyden mixing:
rms(total) = 0.20849E-01 rms(broyden)= 0.20839E-01
rms(prec ) = 0.38290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
1.8429 1.3408 0.6206 0.8263 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -295.11063986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.96868196
PAW double counting = 455.04671638 -455.83057941
entropy T*S EENTRO = 0.00579820
eigenvalues EBANDS = -98.19769855
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.83860731 eV
energy without entropy = -24.84440551 energy(sigma->0) = -24.84054004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.5564625E-01 (-0.1831386E-02)
number of electron 8.9999989 magnetization 0.9816318
augmentation part 0.1955319 magnetization -0.0033296
Broyden mixing:
rms(total) = 0.13316E-01 rms(broyden)= 0.13313E-01
rms(prec ) = 0.27458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.0128 2.0128 1.1340 0.9351 0.6964 0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -295.65509088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.93945887
PAW double counting = 451.55464743 -452.33815815
entropy T*S EENTRO = 0.00579819
eigenvalues EBANDS = -97.68002299
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.89425356 eV
energy without entropy = -24.90005175 energy(sigma->0) = -24.89618629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5461753E-01 (-0.3567175E-02)
number of electron 8.9999989 magnetization 0.9802274
augmentation part 0.1953360 magnetization -0.0045152
Broyden mixing:
rms(total) = 0.60340E-02 rms(broyden)= 0.60323E-02
rms(prec ) = 0.14360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
2.6213 2.1247 1.1983 0.9298 0.8673 0.6271 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -296.50075679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.91827840
PAW double counting = 445.74843234 -446.53320364
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -96.86653351
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.94887109 eV
energy without entropy = -24.95466921 energy(sigma->0) = -24.95080380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.1320135E-01 (-0.4652426E-03)
number of electron 8.9999989 magnetization 0.9960148
augmentation part 0.1952252 magnetization 0.0114400
Broyden mixing:
rms(total) = 0.46000E-02 rms(broyden)= 0.45994E-02
rms(prec ) = 0.10653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.9247 2.1220 1.2159 1.2159 0.8133 0.8133 0.6360 0.6310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -296.81152719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.91935046
PAW double counting = 445.08724487 -445.87179564
entropy T*S EENTRO = 0.00579813
eigenvalues EBANDS = -96.57025705
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.96207244 eV
energy without entropy = -24.96787057 energy(sigma->0) = -24.96400515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9442174E-02 (-0.3162639E-03)
number of electron 8.9999989 magnetization 1.0083889
augmentation part 0.1951076 magnetization 0.0238413
Broyden mixing:
rms(total) = 0.30586E-02 rms(broyden)= 0.30582E-02
rms(prec ) = 0.65923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
3.4065 2.2248 1.4861 1.4193 0.9047 0.9047 0.7261 0.6613 0.6138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -297.08903937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.92138654
PAW double counting = 444.57110653 -445.35534398
entropy T*S EENTRO = 0.00579815
eigenvalues EBANDS = -96.30453645
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.97151461 eV
energy without entropy = -24.97731276 energy(sigma->0) = -24.97344733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.3906275E-02 (-0.2243015E-03)
number of electron 8.9999989 magnetization 1.0055394
augmentation part 0.1950610 magnetization 0.0209332
Broyden mixing:
rms(total) = 0.16794E-02 rms(broyden)= 0.16792E-02
rms(prec ) = 0.38828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
4.7647 2.6268 1.9289 1.3983 1.0858 0.8807 0.8807 0.7261 0.6163 0.6412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -297.19048976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.91939155
PAW double counting = 444.41689793 -445.20081303
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -96.20531972
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.97542089 eV
energy without entropy = -24.98121905 energy(sigma->0) = -24.97735361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.7213436E-02 (-0.8908554E-04)
number of electron 8.9999989 magnetization 0.9995573
augmentation part 0.1950541 magnetization 0.0149506
Broyden mixing:
rms(total) = 0.11165E-02 rms(broyden)= 0.11164E-02
rms(prec ) = 0.24775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
5.3769 2.8234 1.9708 1.4542 1.1489 0.9237 0.8876 0.8876 0.7240 0.6268
0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -297.19985703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.91239779
PAW double counting = 444.86294253 -445.64659936
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -96.19643040
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.98263432 eV
energy without entropy = -24.98843249 energy(sigma->0) = -24.98456705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.3380888E-02 (-0.3536841E-04)
number of electron 8.9999989 magnetization 0.9980778
augmentation part 0.1950554 magnetization 0.0134913
Broyden mixing:
rms(total) = 0.98230E-03 rms(broyden)= 0.98221E-03
rms(prec ) = 0.15518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
5.8798 3.2477 2.0912 1.9954 1.3687 1.0862 0.8934 0.8934 0.7362 0.7093
0.6244 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 132.46426913
-Hartree energ DENC = -297.19701105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.90816426
PAW double counting = 445.16936557 -445.95300746
entropy T*S EENTRO = 0.00579818
eigenvalues EBANDS = -96.19843869
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.98601521 eV
energy without entropy = -24.99181339 energy(sigma->0) = -24.98794794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------