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 14:13:26
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 0.386 0.430 0.531- 10 1.35 5 1.36 6 1.38 2 1.49
2 0.443 0.519 0.384- 4 1.33 3 1.49 1 1.49
3 0.585 0.516 0.324- 8 1.35 7 1.36 9 1.37 2 1.49
4 0.355 0.570 0.269- 2 1.33
5 0.263 0.492 0.567- 1 1.36
6 0.370 0.262 0.499- 1 1.38
7 0.620 0.666 0.257- 3 1.36
8 0.671 0.477 0.449- 3 1.35
9 0.601 0.399 0.199- 3 1.37
10 0.464 0.444 0.668- 1 1.35
11 0.479 0.857 0.572- 12 0.75
12 0.411 0.886 0.598- 11 0.75
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)
0.385618890 0.430029860 0.530908950
0.443463240 0.519430450 0.383744080
0.584793000 0.515572920 0.323982350
0.355216580 0.569985250 0.269186480
0.262680870 0.491990580 0.567320260
0.369765630 0.261781980 0.499318510
0.620245750 0.666092490 0.257407650
0.670718010 0.477333120 0.448805390
0.601438670 0.399192390 0.199327950
0.464473400 0.443503140 0.667963790
0.479308270 0.857307200 0.572206280
0.410667850 0.885854970 0.597669990
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)
0.38561889 0.43002986 0.53090895
0.44346324 0.51943045 0.38374408
0.58479300 0.51557292 0.32398235
0.35521658 0.56998525 0.26918648
0.26268087 0.49199058 0.56732026
0.36976563 0.26178198 0.49931851
0.62024575 0.66609249 0.25740765
0.67071801 0.47733312 0.44880539
0.60143867 0.39919239 0.19932795
0.46447340 0.44350314 0.66796379
0.47930827 0.85730720 0.57220628
0.41066785 0.88585497 0.59766999
position of ions in cartesian coordinates (Angst):
3.85618890 3.44023888 4.24727160
4.43463240 4.15544360 3.06995264
5.84793000 4.12458336 2.59185880
3.55216580 4.55988200 2.15349184
2.62680870 3.93592464 4.53856208
3.69765630 2.09425584 3.99454808
6.20245750 5.32873992 2.05926120
6.70718010 3.81866496 3.59044312
6.01438670 3.19353912 1.59462360
4.64473400 3.54802512 5.34371032
4.79308270 6.85845760 4.57765024
4.10667850 7.08683976 4.78135992
--------------------------------------------------------------------------------------------------------
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 65906. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. 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 1347
Maximum index for augmentation-charges 399 (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 : 752
total energy-change (2. order) : 0.6399220E+03 (-0.2219770E+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 = 1485.09496986
-Hartree energ DENC = -5845.40037561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.10037161
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00835193
eigenvalues EBANDS = -372.74759262
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.92196188 eV
energy without entropy = 639.93031381 energy(sigma->0) = 639.92474586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5943364E+03 (-0.5681548E+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 = 1485.09496986
-Hartree energ DENC = -5845.40037561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.10037161
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00121531
eigenvalues EBANDS = -967.09108682
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.58560429 eV
energy without entropy = 45.58681960 energy(sigma->0) = 45.58600940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1071091E+03 (-0.1066611E+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 = 1485.09496986
-Hartree energ DENC = -5845.40037561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.10037161
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.04043066
eigenvalues EBANDS = -1074.16093112
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.52345536 eV
energy without entropy = -61.48302470 energy(sigma->0) = -61.50997847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1786061E+01 (-0.1765678E+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 = 1485.09496986
-Hartree energ DENC = -5845.40037561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.10037161
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05630053
eigenvalues EBANDS = -1075.93112189
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.30951599 eV
energy without entropy = -63.25321547 energy(sigma->0) = -63.29074915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4342431E-01 (-0.4340039E-01)
number of electron 63.0000204 magnetization
augmentation part 9.5674748 magnetization
Broyden mixing:
rms(total) = 0.13384E+01 rms(broyden)= 0.13325E+01
rms(prec ) = 0.15938E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5845.40037561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.10037161
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05634974
eigenvalues EBANDS = -1075.97449698
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.35294030 eV
energy without entropy = -63.29659056 energy(sigma->0) = -63.33415706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2855265E+01 (-0.9471943E+00)
number of electron 63.0000189 magnetization
augmentation part 9.1156136 magnetization
Broyden mixing:
rms(total) = 0.69007E+00 rms(broyden)= 0.68902E+00
rms(prec ) = 0.76633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5893.05228797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.96582097
PAW double counting = 4685.61746989 -4724.64478383
entropy T*S EENTRO = -0.05631325
eigenvalues EBANDS = -1027.74252079
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49767569 eV
energy without entropy = -60.44136244 energy(sigma->0) = -60.47890461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.3175760E+00 (-0.9693874E-01)
number of electron 63.0000189 magnetization
augmentation part 9.1202911 magnetization
Broyden mixing:
rms(total) = 0.30873E+00 rms(broyden)= 0.30869E+00
rms(prec ) = 0.34520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
1.0609 2.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5900.78490050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.78941334
PAW double counting = 5151.95401434 -5190.07418387
entropy T*S EENTRO = -0.05628512
eigenvalues EBANDS = -1021.42309715
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.18009966 eV
energy without entropy = -60.12381454 energy(sigma->0) = -60.16133795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4404575E-01 (-0.2228461E-01)
number of electron 63.0000189 magnetization
augmentation part 9.1299227 magnetization
Broyden mixing:
rms(total) = 0.56779E-01 rms(broyden)= 0.56732E-01
rms(prec ) = 0.67697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
2.3584 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5905.49340776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.37556246
PAW double counting = 5547.22185342 -5584.77136213
entropy T*S EENTRO = -0.05626406
eigenvalues EBANDS = -1017.82737512
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13605390 eV
energy without entropy = -60.07978984 energy(sigma->0) = -60.11729921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2909268E-02 (-0.2976166E-02)
number of electron 63.0000189 magnetization
augmentation part 9.1193238 magnetization
Broyden mixing:
rms(total) = 0.27115E-01 rms(broyden)= 0.27093E-01
rms(prec ) = 0.32600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6224
2.2523 2.2523 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5907.23711634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.54603954
PAW double counting = 5620.35806228 -5657.86273202
entropy T*S EENTRO = -0.05626371
eigenvalues EBANDS = -1016.30189221
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13896317 eV
energy without entropy = -60.08269946 energy(sigma->0) = -60.12020860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.9046646E-03 (-0.3477861E-03)
number of electron 63.0000189 magnetization
augmentation part 9.1208568 magnetization
Broyden mixing:
rms(total) = 0.77458E-02 rms(broyden)= 0.77395E-02
rms(prec ) = 0.11359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.4502 1.8828 1.0431 1.0431 1.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.75044816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52239789
PAW double counting = 5633.46980145 -5670.94612641
entropy T*S EENTRO = -0.05626767
eigenvalues EBANDS = -1016.79416423
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13986783 eV
energy without entropy = -60.08360017 energy(sigma->0) = -60.12111195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2840493E-03 (-0.4669412E-04)
number of electron 63.0000189 magnetization
augmentation part 9.1218089 magnetization
Broyden mixing:
rms(total) = 0.32342E-02 rms(broyden)= 0.32326E-02
rms(prec ) = 0.61741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.5091 2.3331 1.5235 1.0360 1.0360 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.73550319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52546408
PAW double counting = 5637.53049804 -5675.00601348
entropy T*S EENTRO = -0.05626708
eigenvalues EBANDS = -1016.81326954
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14015188 eV
energy without entropy = -60.08388480 energy(sigma->0) = -60.12139619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3808379E-03 (-0.1074919E-04)
number of electron 63.0000189 magnetization
augmentation part 9.1219904 magnetization
Broyden mixing:
rms(total) = 0.14446E-02 rms(broyden)= 0.14438E-02
rms(prec ) = 0.34794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.6530 2.3835 1.3781 0.9688 1.1741 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.75404458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52651050
PAW double counting = 5636.88759286 -5674.36977411
entropy T*S EENTRO = -0.05626723
eigenvalues EBANDS = -1016.78948945
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14053272 eV
energy without entropy = -60.08426549 energy(sigma->0) = -60.12177698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2715499E-03 (-0.3880197E-05)
number of electron 63.0000189 magnetization
augmentation part 9.1216630 magnetization
Broyden mixing:
rms(total) = 0.91511E-03 rms(broyden)= 0.91432E-03
rms(prec ) = 0.22652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
3.0493 2.4305 1.8898 1.2031 0.9980 0.9980 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.83308238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53014033
PAW double counting = 5636.74139348 -5674.22613930
entropy T*S EENTRO = -0.05626734
eigenvalues EBANDS = -1016.71178836
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14080427 eV
energy without entropy = -60.08453693 energy(sigma->0) = -60.12204849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2577395E-03 (-0.2129309E-05)
number of electron 63.0000189 magnetization
augmentation part 9.1216656 magnetization
Broyden mixing:
rms(total) = 0.51269E-03 rms(broyden)= 0.51248E-03
rms(prec ) = 0.12700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
3.4966 2.5204 2.1869 1.3676 1.0224 1.0224 1.0833 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.89597828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53137879
PAW double counting = 5636.38780788 -5673.87274265
entropy T*S EENTRO = -0.05626732
eigenvalues EBANDS = -1016.65019974
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14106201 eV
energy without entropy = -60.08479469 energy(sigma->0) = -60.12230624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1664527E-03 (-0.1220025E-05)
number of electron 63.0000189 magnetization
augmentation part 9.1217832 magnetization
Broyden mixing:
rms(total) = 0.33681E-03 rms(broyden)= 0.33655E-03
rms(prec ) = 0.73667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8493
4.9406 2.7016 2.3581 1.9436 1.2939 1.1490 1.1490 0.9434 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.94181523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53077762
PAW double counting = 5636.35405408 -5673.83736557
entropy T*S EENTRO = -0.05626729
eigenvalues EBANDS = -1016.60555137
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14122846 eV
energy without entropy = -60.08496117 energy(sigma->0) = -60.12247270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9322403E-04 (-0.6836432E-06)
number of electron 63.0000189 magnetization
augmentation part 9.1217707 magnetization
Broyden mixing:
rms(total) = 0.14665E-03 rms(broyden)= 0.14648E-03
rms(prec ) = 0.35385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
5.4086 2.9606 2.4551 2.1011 1.5036 1.1573 1.1573 1.1624 0.9898 1.0132
1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1485.09496986
-Hartree energ DENC = -5906.99167598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53084923
PAW double counting = 5636.54304424 -5674.02606857
entropy T*S EENTRO = -0.05626733
eigenvalues EBANDS = -1016.55614258
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14132169 eV
energy without entropy = -60.08505436 energy(sigma->0) = -60.12256591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------