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 2025.11.29 14:13:21
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 F 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
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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.384 0.425 0.541- 6 1.35 5 1.36 10 1.36 2 1.54
2 0.438 0.571 0.434- 11 1.09 4 1.39 3 1.54 1 1.54
3 0.573 0.540 0.347- 9 1.35 8 1.36 7 1.36 2 1.54
4 0.344 0.605 0.311- 2 1.39
5 0.263 0.467 0.604- 1 1.36
6 0.370 0.283 0.452- 1 1.35
7 0.609 0.681 0.263- 3 1.36
8 0.670 0.506 0.461- 3 1.36
9 0.568 0.413 0.236- 3 1.35
10 0.469 0.394 0.671- 1 1.36
11 0.449 0.682 0.513- 2 1.09
12 0.512 0.950 0.485-
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.384474930 0.425387810 0.541207110
0.437783910 0.571268170 0.433911690
0.573397440 0.540335740 0.347103310
0.343679950 0.604867510 0.310702570
0.262956860 0.467262250 0.604270670
0.369552020 0.282633570 0.452096850
0.609222000 0.680946620 0.262601270
0.669924370 0.506051160 0.461425140
0.568407250 0.413064840 0.236228150
0.468562270 0.394094940 0.670752290
0.448631800 0.681917990 0.512892040
0.511797380 0.950243740 0.484650610
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
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 = 1 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 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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 -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 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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
non-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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38447493 0.42538781 0.54120711
0.43778391 0.57126817 0.43391169
0.57339744 0.54033574 0.34710331
0.34367995 0.60486751 0.31070257
0.26295686 0.46726225 0.60427067
0.36955202 0.28263357 0.45209685
0.60922200 0.68094662 0.26260127
0.66992437 0.50605116 0.46142514
0.56840725 0.41306484 0.23622815
0.46856227 0.39409494 0.67075229
0.44863180 0.68191799 0.51289204
0.51179738 0.95024374 0.48465061
position of ions in cartesian coordinates (Angst):
3.84474930 3.40310248 4.32965688
4.37783910 4.57014536 3.47129352
5.73397440 4.32268592 2.77682648
3.43679950 4.83894008 2.48562056
2.62956860 3.73809800 4.83416536
3.69552020 2.26106856 3.61677480
6.09222000 5.44757296 2.10081016
6.69924370 4.04840928 3.69140112
5.68407250 3.30451872 1.88982520
4.68562270 3.15275952 5.36601832
4.48631800 5.45534392 4.10313632
5.11797380 7.60194992 3.87720488
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65908. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1273. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 393 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6095382E+03 (-0.2260222E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6011.68395355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.44847186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.02096562
eigenvalues EBANDS = -404.12186355
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.53820779 eV
energy without entropy = 609.51724216 energy(sigma->0) = 609.53121925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5719829E+03 (-0.5504836E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6011.68395355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.44847186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03031059
eigenvalues EBANDS = -976.05344218
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.55535295 eV
energy without entropy = 37.58566354 energy(sigma->0) = 37.56545648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9833990E+02 (-0.9796745E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6011.68395355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.44847186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05534107
eigenvalues EBANDS = -1074.36831462
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.78454997 eV
energy without entropy = -60.72920890 energy(sigma->0) = -60.76610295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1575264E+01 (-0.1571255E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6011.68395355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.44847186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05543810
eigenvalues EBANDS = -1075.94348159
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.35981397 eV
energy without entropy = -62.30437588 energy(sigma->0) = -62.34133461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3950514E-01 (-0.3949319E-01)
number of electron 63.0000072 magnetization
augmentation part 9.5865259 magnetization
Broyden mixing:
rms(total) = 0.13348E+01 rms(broyden)= 0.13289E+01
rms(prec ) = 0.15865E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6011.68395355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.44847186
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05546624
eigenvalues EBANDS = -1075.98295860
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.39931912 eV
energy without entropy = -62.34385288 energy(sigma->0) = -62.38083037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2809609E+01 (-0.1005100E+01)
number of electron 63.0000069 magnetization
augmentation part 9.1282788 magnetization
Broyden mixing:
rms(total) = 0.68345E+00 rms(broyden)= 0.68241E+00
rms(prec ) = 0.74785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6062.06490112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.21907475
PAW double counting = 4693.07454947 -4732.16826901
entropy T*S EENTRO = -0.05518141
eigenvalues EBANDS = -1024.90659887
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.58970992 eV
energy without entropy = -59.53452851 energy(sigma->0) = -59.57131611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1830504E+00 (-0.9580086E-01)
number of electron 63.0000070 magnetization
augmentation part 9.1292696 magnetization
Broyden mixing:
rms(total) = 0.31986E+00 rms(broyden)= 0.31982E+00
rms(prec ) = 0.35161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
1.0752 2.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6071.62782931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.92265739
PAW double counting = 5156.77463892 -5194.98973900
entropy T*S EENTRO = -0.05513681
eigenvalues EBANDS = -1016.74286695
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40665949 eV
energy without entropy = -59.35152268 energy(sigma->0) = -59.38828055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6642439E-02 (-0.1414167E-01)
number of electron 63.0000070 magnetization
augmentation part 9.1431744 magnetization
Broyden mixing:
rms(total) = 0.61560E-01 rms(broyden)= 0.61514E-01
rms(prec ) = 0.73741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.4220 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6077.48310618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.39469019
PAW double counting = 5561.38543504 -5599.00448199
entropy T*S EENTRO = -0.05511057
eigenvalues EBANDS = -1011.94905981
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40001705 eV
energy without entropy = -59.34490648 energy(sigma->0) = -59.38164686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1282700E-02 (-0.2117284E-02)
number of electron 63.0000070 magnetization
augmentation part 9.1289155 magnetization
Broyden mixing:
rms(total) = 0.22440E-01 rms(broyden)= 0.22416E-01
rms(prec ) = 0.28361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.4044 1.8134 0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6080.23891071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60314042
PAW double counting = 5650.43495818 -5688.00064956
entropy T*S EENTRO = -0.05510791
eigenvalues EBANDS = -1009.45634643
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40129975 eV
energy without entropy = -59.34619184 energy(sigma->0) = -59.38293045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2988901E-03 (-0.3070835E-03)
number of electron 63.0000070 magnetization
augmentation part 9.1308215 magnetization
Broyden mixing:
rms(total) = 0.78614E-02 rms(broyden)= 0.78558E-02
rms(prec ) = 0.12473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
2.4324 1.0339 1.0339 1.5569 1.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6079.97222697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58307257
PAW double counting = 5657.32866048 -5694.85856350
entropy T*S EENTRO = -0.05511725
eigenvalues EBANDS = -1009.73904025
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40159864 eV
energy without entropy = -59.34648139 energy(sigma->0) = -59.38322623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5593984E-03 (-0.3874383E-04)
number of electron 63.0000070 magnetization
augmentation part 9.1319839 magnetization
Broyden mixing:
rms(total) = 0.28320E-02 rms(broyden)= 0.28304E-02
rms(prec ) = 0.67980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.5084 2.2230 1.0418 1.0418 1.3623 1.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6079.93464214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57586017
PAW double counting = 5657.33474903 -5694.86315093
entropy T*S EENTRO = -0.05511657
eigenvalues EBANDS = -1009.77147387
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40215804 eV
energy without entropy = -59.34704147 energy(sigma->0) = -59.38378585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6030414E-03 (-0.1292525E-04)
number of electron 63.0000070 magnetization
augmentation part 9.1316623 magnetization
Broyden mixing:
rms(total) = 0.16893E-02 rms(broyden)= 0.16878E-02
rms(prec ) = 0.39044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5918
2.7287 2.3295 1.5217 1.5217 0.9707 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6080.03456734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57904888
PAW double counting = 5656.98777116 -5694.52023905
entropy T*S EENTRO = -0.05511729
eigenvalues EBANDS = -1009.67127372
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40276108 eV
energy without entropy = -59.34764379 energy(sigma->0) = -59.38438865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5201630E-03 (-0.8152483E-05)
number of electron 63.0000070 magnetization
augmentation part 9.1312643 magnetization
Broyden mixing:
rms(total) = 0.94436E-03 rms(broyden)= 0.94317E-03
rms(prec ) = 0.20200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
3.3725 2.4669 2.1145 1.0279 1.0260 1.0260 1.2753 1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6080.09869159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58088307
PAW double counting = 5656.07174318 -5693.60599758
entropy T*S EENTRO = -0.05511757
eigenvalues EBANDS = -1009.60771702
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40328125 eV
energy without entropy = -59.34816368 energy(sigma->0) = -59.38490872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2622251E-03 (-0.3370077E-05)
number of electron 63.0000070 magnetization
augmentation part 9.1315030 magnetization
Broyden mixing:
rms(total) = 0.57844E-03 rms(broyden)= 0.57795E-03
rms(prec ) = 0.10806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7538
4.0645 2.5114 2.0913 1.6123 1.0306 1.0306 1.0964 1.1737 1.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6080.06746651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57820683
PAW double counting = 5655.45243645 -5692.98475834
entropy T*S EENTRO = -0.05511744
eigenvalues EBANDS = -1009.63846074
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40354347 eV
energy without entropy = -59.34842603 energy(sigma->0) = -59.38517099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9133910E-04 (-0.7288500E-06)
number of electron 63.0000070 magnetization
augmentation part 9.1313753 magnetization
Broyden mixing:
rms(total) = 0.24249E-03 rms(broyden)= 0.24234E-03
rms(prec ) = 0.58889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
5.0344 2.7237 2.3630 2.0010 1.1867 1.1867 1.0102 1.0465 1.0465 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6080.04847878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57809299
PAW double counting = 5655.62762691 -5693.15948706
entropy T*S EENTRO = -0.05511761
eigenvalues EBANDS = -1009.65788753
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40363481 eV
energy without entropy = -59.34851720 energy(sigma->0) = -59.38526227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5911419E-04 (-0.7871745E-06)
number of electron 63.0000070 magnetization
augmentation part 9.1313718 magnetization
Broyden mixing:
rms(total) = 0.18130E-03 rms(broyden)= 0.18118E-03
rms(prec ) = 0.33877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
5.2789 2.8523 2.4437 1.9757 1.1357 1.1357 1.2950 1.2220 0.9602 1.0343
1.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6080.01139922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57716500
PAW double counting = 5655.85142571 -5693.38236914
entropy T*S EENTRO = -0.05511766
eigenvalues EBANDS = -1009.69501487
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40369392 eV
energy without entropy = -59.34857627 energy(sigma->0) = -59.38532137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1494352E-04 (-0.1530927E-06)
number of electron 63.0000070 magnetization
augmentation part 9.1313922 magnetization
Broyden mixing:
rms(total) = 0.92180E-04 rms(broyden)= 0.92141E-04
rms(prec ) = 0.20536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
5.8325 3.0733 2.4787 2.1262 1.9294 1.3271 1.1360 1.1360 0.9960 0.9960
1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1651.99164683
-Hartree energ DENC = -6079.99670268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57693337
PAW double counting = 5655.86159221 -5693.39264645
entropy T*S EENTRO = -0.05511760
eigenvalues EBANDS = -1009.70938398
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40370887 eV
energy without entropy = -59.34859127 energy(sigma->0) = -59.38533633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------