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 0.548 0.527- 2 0.99 4 1.06 5 1.06 6 1.06
2 0.512 0.647 0.527- 1 0.99
3 0.514 0.298 0.527-
4 0.411 0.517 0.527- 1 1.06
5 0.562 0.515 0.614- 1 1.06
6 0.562 0.515 0.440- 1 1.06
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)
0.511430360 0.548367840 0.526763890
0.511849350 0.647063430 0.526610280
0.513818150 0.297641600 0.526772400
0.410606750 0.516623450 0.526908030
0.561634160 0.515476500 0.613876410
0.561644000 0.514963680 0.439511400
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)
0.51143036 0.54836784 0.52676389
0.51184935 0.64706343 0.52661028
0.51381815 0.29764160 0.52677240
0.41060675 0.51662345 0.52690803
0.56163416 0.51547650 0.61387641
0.56164400 0.51496368 0.43951140
position of ions in cartesian coordinates (Angst):
5.11430360 5.48367840 5.26763890
5.11849350 6.47063430 5.26610280
5.13818150 2.97641600 5.26772400
4.10606750 5.16623450 5.26908030
5.61634160 5.15476500 6.13876410
5.61644000 5.14963680 4.39511400
--------------------------------------------------------------------------------------------------------
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 98913. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 419. 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 1105
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 : 537
total energy-change (2. order) : 0.2395672E+02 (-0.2123814E+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 = 154.93829319
-Hartree energ DENC = -271.04389883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.29140440
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00448163
eigenvalues EBANDS = -95.43702756
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.95672463 eV
energy without entropy = 23.96120626 energy(sigma->0) = 23.95821851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.4101226E+02 (-0.3913297E+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 = 154.93829319
-Hartree energ DENC = -271.04389883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.29140440
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00458018
eigenvalues EBANDS = -136.45834459
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.05553059 eV
energy without entropy = -17.06011077 energy(sigma->0) = -17.05705731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.4065403E+01 (-0.4062117E+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 = 154.93829319
-Hartree energ DENC = -271.04389883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.29140440
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00580687
eigenvalues EBANDS = -140.52497475
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.12093406 eV
energy without entropy = -21.12674093 energy(sigma->0) = -21.12286968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1072926E+00 (-0.1072667E+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 = 154.93829319
-Hartree energ DENC = -271.04389883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.29140440
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -140.63225838
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.22822661 eV
energy without entropy = -21.23402455 energy(sigma->0) = -21.23015926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.1131324E-02 (-0.1131319E-02)
number of electron 8.9999989 magnetization 3.7356542
augmentation part 0.2624852 magnetization 2.7520037
Broyden mixing:
rms(total) = 0.16176E+01 rms(broyden)= 0.16173E+01
rms(prec ) = 0.19379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -271.04389883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.29140440
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579795
eigenvalues EBANDS = -140.63338970
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.22935793 eV
energy without entropy = -21.23515588 energy(sigma->0) = -21.23129058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.1461341E+02 (-0.4065564E+01)
number of electron 8.9999987 magnetization 2.4861618
augmentation part 0.2421420 magnetization 1.4807986
Broyden mixing:
rms(total) = 0.70556E+00 rms(broyden)= 0.70520E+00
rms(prec ) = 0.84567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -295.01916087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.28411886
PAW double counting = 264.36651877 -265.14945258
entropy T*S EENTRO = 0.00579798
eigenvalues EBANDS = -117.85690567
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.61594548 eV
energy without entropy = -6.62174346 energy(sigma->0) = -6.61787814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 507
total energy-change (2. order) :-0.1237473E+02 (-0.1048407E+01)
number of electron 8.9999987 magnetization 1.7397040
augmentation part 0.2244070 magnetization 0.7460820
Broyden mixing:
rms(total) = 0.40307E+00 rms(broyden)= 0.40300E+00
rms(prec ) = 0.46193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
0.9156 0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -306.16108019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.35021454
PAW double counting = 393.42136764 -394.30211360
entropy T*S EENTRO = 0.00579805
eigenvalues EBANDS = -109.05800019
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.99067572 eV
energy without entropy = -18.99647377 energy(sigma->0) = -18.99260840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.2760405E+01 (-0.4552202E-01)
number of electron 8.9999988 magnetization 1.1458279
augmentation part 0.2224603 magnetization 0.1560610
Broyden mixing:
rms(total) = 0.23918E+00 rms(broyden)= 0.23917E+00
rms(prec ) = 0.27558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
1.8015 1.0417 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -310.10982652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.91086828
PAW double counting = 484.68192650 -485.52279663
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -105.47018797
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.75108024 eV
energy without entropy = -21.75687831 energy(sigma->0) = -21.75301293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.2562294E+01 (-0.1167228E+00)
number of electron 8.9999988 magnetization 1.0417205
augmentation part 0.2185665 magnetization 0.0556536
Broyden mixing:
rms(total) = 0.43811E-01 rms(broyden)= 0.43775E-01
rms(prec ) = 0.63975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
1.9701 1.2222 0.8626 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -313.93221890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.01798493
PAW double counting = 565.87464201 -566.72761520
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -102.30510361
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.31337461 eV
energy without entropy = -24.31917273 energy(sigma->0) = -24.31530732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.2708526E+00 (-0.8717771E-02)
number of electron 8.9999988 magnetization 1.0216281
augmentation part 0.2181914 magnetization 0.0367163
Broyden mixing:
rms(total) = 0.21514E-01 rms(broyden)= 0.21503E-01
rms(prec ) = 0.40096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1065
1.8928 1.3703 0.8227 0.8227 0.6238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -314.82090893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.84632368
PAW double counting = 575.23989427 -576.09266218
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -101.51581023
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.58422723 eV
energy without entropy = -24.59002535 energy(sigma->0) = -24.58615994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.3229698E-01 (-0.1358157E-02)
number of electron 8.9999988 magnetization 0.9909001
augmentation part 0.2178645 magnetization 0.0063481
Broyden mixing:
rms(total) = 0.14730E-01 rms(broyden)= 0.14728E-01
rms(prec ) = 0.30230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
1.9640 1.9640 1.1352 0.9597 0.6972 0.6237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -315.33230384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.83607483
PAW double counting = 571.57322937 -572.42399429
entropy T*S EENTRO = 0.00579812
eigenvalues EBANDS = -101.02846643
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.61652421 eV
energy without entropy = -24.62232233 energy(sigma->0) = -24.61845692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.8212212E-01 (-0.8004475E-02)
number of electron 8.9999988 magnetization 0.9859131
augmentation part 0.2176137 magnetization 0.0015610
Broyden mixing:
rms(total) = 0.73331E-02 rms(broyden)= 0.73305E-02
rms(prec ) = 0.15310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.4094 2.4094 1.2290 0.8930 0.8523 0.6175 0.6678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -316.36887002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.80499154
PAW double counting = 563.45946232 -564.31171048
entropy T*S EENTRO = 0.00579808
eigenvalues EBANDS = -100.04145580
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.69864633 eV
energy without entropy = -24.70444441 energy(sigma->0) = -24.70057903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1135999E-01 (-0.1063522E-02)
number of electron 8.9999988 magnetization 0.9956980
augmentation part 0.2174305 magnetization 0.0115247
Broyden mixing:
rms(total) = 0.52311E-02 rms(broyden)= 0.52293E-02
rms(prec ) = 0.11730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
2.8321 2.2442 1.1549 1.1549 0.8063 0.8063 0.6485 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -316.67555823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.80743848
PAW double counting = 563.28972609 -564.14180583
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -99.74874294
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.71000632 eV
energy without entropy = -24.71580439 energy(sigma->0) = -24.71193901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) :-0.1289432E-01 (-0.5927339E-03)
number of electron 8.9999988 magnetization 1.0071801
augmentation part 0.2173105 magnetization 0.0230528
Broyden mixing:
rms(total) = 0.35637E-02 rms(broyden)= 0.35630E-02
rms(prec ) = 0.79957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
3.2476 2.3306 1.4541 1.4541 0.9058 0.9058 0.7125 0.6530 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -316.88589043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.80253594
PAW double counting = 562.69825142 -563.55008426
entropy T*S EENTRO = 0.00579808
eigenvalues EBANDS = -99.54664942
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.72290064 eV
energy without entropy = -24.72869872 energy(sigma->0) = -24.72483333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.7803556E-02 (-0.4103981E-03)
number of electron 8.9999988 magnetization 1.0043103
augmentation part 0.2172421 magnetization 0.0201629
Broyden mixing:
rms(total) = 0.19361E-02 rms(broyden)= 0.19354E-02
rms(prec ) = 0.43117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
4.4886 2.7156 1.9927 1.3688 1.0166 0.9002 0.9002 0.7347 0.6367 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -317.01310803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.79637080
PAW double counting = 562.18098588 -563.03236868
entropy T*S EENTRO = 0.00579809
eigenvalues EBANDS = -99.42152030
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.73070419 eV
energy without entropy = -24.73650229 energy(sigma->0) = -24.73263689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.5598740E-02 (-0.9478297E-04)
number of electron 8.9999988 magnetization 1.0004282
augmentation part 0.2172316 magnetization 0.0162898
Broyden mixing:
rms(total) = 0.12521E-02 rms(broyden)= 0.12517E-02
rms(prec ) = 0.28483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
5.3093 2.9052 2.0430 1.3567 1.0642 0.9144 0.9144 0.8335 0.7182 0.6042
0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -317.02717317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.79112338
PAW double counting = 562.82811282 -563.67927789
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -99.40802421
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.73630293 eV
energy without entropy = -24.74210103 energy(sigma->0) = -24.73823563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3217708E-02 (-0.2830552E-04)
number of electron 8.9999988 magnetization 0.9985257
augmentation part 0.2172215 magnetization 0.0144027
Broyden mixing:
rms(total) = 0.95181E-03 rms(broyden)= 0.95165E-03
rms(prec ) = 0.17852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
5.9611 3.2929 2.0553 2.0553 1.3693 1.0753 0.9095 0.9095 0.6050 0.6263
0.7372 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -317.02845023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.78748071
PAW double counting = 563.18236670 -564.03359870
entropy T*S EENTRO = 0.00579810
eigenvalues EBANDS = -99.40625525
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.73952064 eV
energy without entropy = -24.74531874 energy(sigma->0) = -24.74145334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1278958E-02 (-0.9583377E-05)
number of electron 8.9999988 magnetization 0.9992313
augmentation part 0.2172171 magnetization 0.0151244
Broyden mixing:
rms(total) = 0.39392E-03 rms(broyden)= 0.39385E-03
rms(prec ) = 0.82737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
6.6932 3.7430 2.4824 2.0762 1.3716 1.1019 0.9227 0.9227 0.8836 0.7418
0.6029 0.6285 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 154.93829319
-Hartree energ DENC = -317.01561498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.78480467
PAW double counting = 563.13521744 -563.98660348
entropy T*S EENTRO = 0.00579811
eigenvalues EBANDS = -99.41753939
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.74079960 eV
energy without entropy = -24.74659771 energy(sigma->0) = -24.74273230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------