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 0.510 0.560 0.527- 2 1.06 4 1.11 5 1.11 6 1.11
2 0.509 0.666 0.528- 1 1.06
3 0.520 0.248 0.526-
4 0.406 0.521 0.527- 1 1.11
5 0.563 0.521 0.616- 1 1.11
6 0.562 0.523 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)
0.510173400 0.560087630 0.526849210
0.509447070 0.665887850 0.527971540
0.519962340 0.248006260 0.526335960
0.406391240 0.521339360 0.527070490
0.563037810 0.521465720 0.616254030
0.561970870 0.523349610 0.435961180
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)
0.51017340 0.56008763 0.52684921
0.50944707 0.66588785 0.52797154
0.51996234 0.24800626 0.52633596
0.40639124 0.52133936 0.52707049
0.56303781 0.52146572 0.61625403
0.56197087 0.52334961 0.43596118
position of ions in cartesian coordinates (Angst):
5.10173400 5.60087630 5.26849210
5.09447070 6.65887850 5.27971540
5.19962340 2.48006260 5.26335960
4.06391240 5.21339360 5.27070490
5.63037810 5.21465720 6.16254030
5.61970870 5.23349610 4.35961180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 98915. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 421. kBytes
fftplans : 12087. kBytes
grid : 37715. kBytes
one-center: 36. kBytes
wavefun : 18656. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 9.0000000 magnetization 6.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1114
Maximum index for augmentation-charges 488 (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 : 528
total energy-change (2. order) : 0.2266799E+02 (-0.2066800E+03)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -257.20220665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.84194308
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = -0.00108860
eigenvalues EBANDS = -88.99433134
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.66798680 eV
energy without entropy = 22.66907540 energy(sigma->0) = 22.66834966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3893580E+02 (-0.3610108E+02)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -257.20220665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.84194308
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00073380
eigenvalues EBANDS = -127.93195528
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.26781474 eV
energy without entropy = -16.26854854 energy(sigma->0) = -16.26805934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.4611243E+01 (-0.4608240E+01)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -257.20220665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.84194308
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00582976
eigenvalues EBANDS = -132.54829421
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.87905771 eV
energy without entropy = -20.88488747 energy(sigma->0) = -20.88100096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.1401350E+00 (-0.1400798E+00)
number of electron 9.0000000 magnetization 6.0000000
augmentation part 9.0000000 magnetization 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -257.20220665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.84194308
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579798
eigenvalues EBANDS = -132.68839738
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.01919266 eV
energy without entropy = -21.02499064 energy(sigma->0) = -21.02112532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.1017726E-02 (-0.1017714E-02)
number of electron 8.9999995 magnetization 3.7356544
augmentation part 0.2419316 magnetization 2.7500460
Broyden mixing:
rms(total) = 0.15347E+01 rms(broyden)= 0.15345E+01
rms(prec ) = 0.18279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -257.20220665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.84194308
PAW double counting = 117.36544724 -117.96785702
entropy T*S EENTRO = 0.00579798
eigenvalues EBANDS = -132.68941511
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.02021039 eV
energy without entropy = -21.02600837 energy(sigma->0) = -21.02214305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 462
total energy-change (2. order) : 0.1343673E+02 (-0.4077941E+01)
number of electron 8.9999992 magnetization 2.5156467
augmentation part 0.2229853 magnetization 1.5085916
Broyden mixing:
rms(total) = 0.66350E+00 rms(broyden)= 0.66311E+00
rms(prec ) = 0.79099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8740
0.8740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -278.99914140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.89028868
PAW double counting = 245.12832789 -245.86956481
entropy T*S EENTRO = 0.00579807
eigenvalues EBANDS = -112.36527362
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.58348511 eV
energy without entropy = -7.58928318 energy(sigma->0) = -7.58541780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.1160252E+02 (-0.9842420E+00)
number of electron 8.9999992 magnetization 1.7620781
augmentation part 0.2069331 magnetization 0.7670693
Broyden mixing:
rms(total) = 0.38149E+00 rms(broyden)= 0.38143E+00
rms(prec ) = 0.44117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -288.39541557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.81655103
PAW double counting = 345.74189355 -346.57925534
entropy T*S EENTRO = 0.00579811
eigenvalues EBANDS = -105.40165555
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.18600369 eV
energy without entropy = -19.19180180 energy(sigma->0) = -19.18793639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2823013E+01 (-0.5371654E-01)
number of electron 8.9999992 magnetization 1.1423667
augmentation part 0.2056501 magnetization 0.1515492
Broyden mixing:
rms(total) = 0.22632E+00 rms(broyden)= 0.22631E+00
rms(prec ) = 0.26256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
1.7912 1.0444 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -291.69459012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.32450918
PAW double counting = 415.09889660 -415.88454719
entropy T*S EENTRO = 0.00579816
eigenvalues EBANDS = -102.48516355
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.00901684 eV
energy without entropy = -22.01481500 energy(sigma->0) = -22.01094956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.2755276E+01 (-0.1437415E+00)
number of electron 8.9999993 magnetization 1.0517828
augmentation part 0.2017841 magnetization 0.0651592
Broyden mixing:
rms(total) = 0.38185E-01 rms(broyden)= 0.38135E-01
rms(prec ) = 0.57412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.9290 1.1927 0.8469 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -295.25323605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.29655079
PAW double counting = 477.71457838 -478.51666529
entropy T*S EENTRO = 0.00579823
eigenvalues EBANDS = -99.63739850
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.76429236 eV
energy without entropy = -24.77009058 energy(sigma->0) = -24.76622510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.2320324E+00 (-0.4751985E-02)
number of electron 8.9999993 magnetization 1.0210224
augmentation part 0.2014272 magnetization 0.0355484
Broyden mixing:
rms(total) = 0.21025E-01 rms(broyden)= 0.21013E-01
rms(prec ) = 0.39120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
1.8727 1.3321 0.6235 0.8193 0.8193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -295.97186804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.13105292
PAW double counting = 481.95218445 -482.75157027
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -98.98800213
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.99632475 eV
energy without entropy = -25.00212299 energy(sigma->0) = -24.99825749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4442311E-01 (-0.1717035E-02)
number of electron 8.9999993 magnetization 0.9818921
augmentation part 0.2011091 magnetization -0.0032038
Broyden mixing:
rms(total) = 0.13970E-01 rms(broyden)= 0.13968E-01
rms(prec ) = 0.28771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.0099 2.0099 1.1314 0.9450 0.6984 0.6271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -296.50568147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.11240693
PAW double counting = 478.68234962 -479.48260105
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -98.47910021
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.04074786 eV
energy without entropy = -25.04654610 energy(sigma->0) = -25.04268060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.3068398E-01 (-0.1375761E-02)
number of electron 8.9999993 magnetization 0.9797856
augmentation part 0.2009529 magnetization -0.0051227
Broyden mixing:
rms(total) = 0.66772E-02 rms(broyden)= 0.66757E-02
rms(prec ) = 0.14584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.5729 2.1830 1.2111 0.8837 0.8837 0.6293 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -297.46968588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.11302867
PAW double counting = 471.72710034 -472.52697615
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -97.54677707
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.07143184 eV
energy without entropy = -25.07723001 energy(sigma->0) = -25.07336457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.9530379E-02 (-0.1210939E-03)
number of electron 8.9999993 magnetization 0.9921849
augmentation part 0.2008649 magnetization 0.0074037
Broyden mixing:
rms(total) = 0.47100E-02 rms(broyden)= 0.47097E-02
rms(prec ) = 0.10805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
2.9937 2.0963 1.2560 1.0997 0.8929 0.7649 0.6557 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -297.78905576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.11808494
PAW double counting = 471.25399236 -472.05381690
entropy T*S EENTRO = 0.00579817
eigenvalues EBANDS = -97.24204512
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.08096222 eV
energy without entropy = -25.08676040 energy(sigma->0) = -25.08289495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.7193666E-02 (-0.1158746E-03)
number of electron 8.9999993 magnetization 1.0078636
augmentation part 0.2007347 magnetization 0.0230905
Broyden mixing:
rms(total) = 0.32583E-02 rms(broyden)= 0.32582E-02
rms(prec ) = 0.70867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
3.4107 2.1339 1.3978 1.3978 0.9069 0.9069 0.7266 0.6636 0.6121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -298.08112210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.12388990
PAW double counting = 470.94325714 -471.74300948
entropy T*S EENTRO = 0.00579820
eigenvalues EBANDS = -96.96304963
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.08815589 eV
energy without entropy = -25.09395409 energy(sigma->0) = -25.09008862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3205628E-02 (-0.2191215E-03)
number of electron 8.9999993 magnetization 1.0069418
augmentation part 0.2006725 magnetization 0.0221108
Broyden mixing:
rms(total) = 0.18888E-02 rms(broyden)= 0.18885E-02
rms(prec ) = 0.41318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
4.6852 2.5609 1.9013 1.4636 1.0121 0.8914 0.8914 0.7304 0.6127 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -298.20594172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.12265486
PAW double counting = 470.54653177 -471.34594036
entropy T*S EENTRO = 0.00579822
eigenvalues EBANDS = -96.84054438
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.09136152 eV
energy without entropy = -25.09715974 energy(sigma->0) = -25.09329426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.6818829E-02 (-0.9713477E-04)
number of electron 8.9999993 magnetization 0.9999594
augmentation part 0.2006877 magnetization 0.0151085
Broyden mixing:
rms(total) = 0.12121E-02 rms(broyden)= 0.12114E-02
rms(prec ) = 0.25785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
5.3071 2.7989 1.9702 1.4432 1.1204 0.9591 0.9591 0.7913 0.7244 0.6255
0.6255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -298.20397829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.11538821
PAW double counting = 470.96247033 -471.76150083
entropy T*S EENTRO = 0.00579823
eigenvalues EBANDS = -96.84243808
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.09818035 eV
energy without entropy = -25.10397858 energy(sigma->0) = -25.10011309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3817006E-02 (-0.4718520E-04)
number of electron 8.9999993 magnetization 0.9980924
augmentation part 0.2006913 magnetization 0.0132566
Broyden mixing:
rms(total) = 0.12101E-02 rms(broyden)= 0.12096E-02
rms(prec ) = 0.17849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
5.6023 3.1365 1.9618 1.9618 1.4557 1.0490 0.9028 0.9028 0.7404 0.6922
0.6222 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.29445765
Ewald energy TEWEN = 133.81123524
-Hartree energ DENC = -298.21294203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.11186305
PAW double counting = 471.40420842 -472.20319154
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -96.83381357
atomic energy EATOM = 209.52038720
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.10199735 eV
energy without entropy = -25.10779559 energy(sigma->0) = -25.10393010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------