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 2024.04.16 22:12:40
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 = 250.000
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 = 1.14 1.41 0.32
NPAR = 3
POTCAR: PAW_PBE Br 06Sep2000
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Br 06Sep2000
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 17.95
optimisation between [QCUT,QGAM] = [ 8.08, 16.16] = [ 18.28, 73.10] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.079 175.082 0.33E-03 0.16E-04 0.12E-06
0 7 8.079 174.004 0.31E-03 0.16E-04 0.12E-06
1 7 8.079 54.315 0.22E-03 0.81E-03 0.21E-06
1 7 8.079 42.441 0.22E-03 0.80E-03 0.21E-06
2 6 8.079 3.596 0.38E-03 0.29E-04 0.92E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 8.01, 16.18] = [ 17.98, 73.27] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 8.012 5.880 0.70E-04 0.15E-03 0.92E-07
2 6 8.012 7.804 0.36E-03 0.30E-03 0.13E-06
0 7 8.012 20.557 0.16E-03 0.13E-03 0.38E-07
0 7 8.012 9.400 0.20E-03 0.16E-03 0.49E-07
1 7 8.012 94.178 0.27E-03 0.55E-03 0.91E-07
1 7 8.012 56.401 0.26E-03 0.53E-03 0.88E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 7.87, 16.08] = [ 17.33, 72.37] Ry
Optimized for a Real-space Cutoff 1.85 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 7.867 18.925 0.30E-03 0.75E-03 0.10E-05
0 9 7.867 11.611 0.29E-03 0.73E-03 0.99E-06
1 8 7.867 4.196 0.27E-03 0.13E-02 0.91E-06
PAW_PBE Br 06Sep2000 :
energy of atom 1 EATOM= -368.4488
kinetic energy error for atom= 0.0110 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0427 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0868 (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 0.798 0.627 0.542- 4 2.50
2 0.743 0.406 0.417- 4 2.50
3 0.578 0.627 0.328-
4 0.713 0.563 0.452- 2 2.50 1 2.50
5 0.529 0.560 0.492-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.797899760 0.626507830 0.541945240
0.743009850 0.405898810 0.416513580
0.578315270 0.627015700 0.328273560
0.712649550 0.562704480 0.451787530
0.528952570 0.560026180 0.492327040
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.045454545 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 24
number of dos NEDOS = 301 number of ions NIONS = 5
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 324000
max r-space proj IRMAX = 1793 max aug-charges IRDMAX= 3122
dimension x,y,z NGX = 90 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 180 NGYF= 120 NGZF= 120
support grid NGXF= 180 NGYF= 120 NGZF= 120
ions per type = 3 1 1
NGX,Y,Z is equivalent to a cutoff of 6.80, 6.65, 6.65 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.60, 13.30, 13.30 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 = 250.0 eV 18.37 Ry 4.29 a.u. 28.36 19.34 19.34*2*pi/ulx,y,z
ENINI = 250.0 initial cutoff
ENAUG = 503.9 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= -0.111E-25a.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 = 79.90118.71 1.00
Ionic Valenz
ZVAL = 7.00 14.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.14 1.41 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 36.0000 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 = 0.10E-06 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 990.00 6680.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.317181 0.599385 1.368798 0.100604
Thomas-Fermi vector in A = 1.200902
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 6
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 : 250.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.79789976 0.62650783 0.54194524
0.74300985 0.40589881 0.41651358
0.57831527 0.62701570 0.32827356
0.71264955 0.56270448 0.45178753
0.52895257 0.56002618 0.49232704
position of ions in cartesian coordinates (Angst):
17.55379472 9.39761745 8.12917860
16.34621670 6.08848215 6.24770370
12.72293594 9.40523550 4.92410340
15.67829010 8.44056720 6.77681295
11.63695654 8.40039270 7.38490560
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44481
maximum and minimum number of plane-waves per node : 44481 44481
maximum number of plane-waves: 44481
maximum index in each direction:
IXMAX= 28 IYMAX= 19 IZMAX= 19
IXMIN= -28 IYMIN= -19 IZMIN= -19
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 120 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 136314. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 722. kBytes
fftplans : 30781. kBytes
grid : 69033. kBytes
one-center: 77. kBytes
wavefun : 5701. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 39 NGZ = 39
(NGX =180 NGY =120 NGZ =120)
gives a total of 86697 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 36.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1689
Maximum index for augmentation-charges 946 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) : 0.2219220E+03 (-0.6841741E+03)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3173.93848525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.55129097
PAW double counting = 2456.25600844 -2474.97100628
entropy T*S EENTRO = -0.05794883
eigenvalues EBANDS = -316.39119921
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.92203269 eV
energy without entropy = 221.97998152 energy(sigma->0) = 221.94134897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1761193E+03 (-0.1741814E+03)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3173.93848525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.55129097
PAW double counting = 2456.25600844 -2474.97100628
entropy T*S EENTRO = 0.01177259
eigenvalues EBANDS = -492.58025516
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.80269815 eV
energy without entropy = 45.79092556 energy(sigma->0) = 45.79877396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 54
total energy-change (2. order) :-0.5010963E+02 (-0.4853356E+02)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3173.93848525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.55129097
PAW double counting = 2456.25600844 -2474.97100628
entropy T*S EENTRO = -0.03804237
eigenvalues EBANDS = -542.64006741
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.30692905 eV
energy without entropy = -4.26888668 energy(sigma->0) = -4.29424826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.6809409E+01 (-0.6531571E+01)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3173.93848525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.55129097
PAW double counting = 2456.25600844 -2474.97100628
entropy T*S EENTRO = 0.01623652
eigenvalues EBANDS = -549.50375558
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.11633834 eV
energy without entropy = -11.13257486 energy(sigma->0) = -11.12175051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1049318E+00 (-0.1049006E+00)
number of electron 36.0000044 magnetization
augmentation part 2.9921843 magnetization
Broyden mixing:
rms(total) = 0.67950E+00 rms(broyden)= 0.67870E+00
rms(prec ) = 0.75225E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3173.93848525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.55129097
PAW double counting = 2456.25600844 -2474.97100628
entropy T*S EENTRO = 0.01565604
eigenvalues EBANDS = -549.60810692
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.22127015 eV
energy without entropy = -11.23692619 energy(sigma->0) = -11.22648883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) : 0.9818987E-01 (-0.9931183E-01)
number of electron 36.0000058 magnetization
augmentation part 3.3822337 magnetization
Broyden mixing:
rms(total) = 0.78380E+00 rms(broyden)= 0.78290E+00
rms(prec ) = 0.91587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4459
0.4459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3182.41955489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.15360518
PAW double counting = 2635.36692638 -2653.75658815
entropy T*S EENTRO = 0.02715405
eigenvalues EBANDS = -541.96799571
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.12308028 eV
energy without entropy = -11.15023433 energy(sigma->0) = -11.13213163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 54
total energy-change (2. order) : 0.8681853E+00 (-0.4166249E-01)
number of electron 36.0000047 magnetization
augmentation part 3.1196796 magnetization
Broyden mixing:
rms(total) = 0.37895E+00 rms(broyden)= 0.37806E+00
rms(prec ) = 0.40428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
1.2031 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3173.96604546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.14581197
PAW double counting = 2657.85693451 -2675.41106563
entropy T*S EENTRO = 0.04812526
eigenvalues EBANDS = -550.40202847
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.25489496 eV
energy without entropy = -10.30302022 energy(sigma->0) = -10.27093671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) : 0.1449045E+00 (-0.1048580E-01)
number of electron 36.0000047 magnetization
augmentation part 3.1122160 magnetization
Broyden mixing:
rms(total) = 0.23542E+00 rms(broyden)= 0.23529E+00
rms(prec ) = 0.26339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0891
2.2647 0.3901 0.6124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.76285397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.22222392
PAW double counting = 2759.91723506 -2777.93977016
entropy T*S EENTRO = 0.00339727
eigenvalues EBANDS = -549.02359545
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.10999048 eV
energy without entropy = -10.11338774 energy(sigma->0) = -10.11112290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 54
total energy-change (2. order) : 0.6765227E-02 (-0.1097390E-01)
number of electron 36.0000053 magnetization
augmentation part 3.2269923 magnetization
Broyden mixing:
rms(total) = 0.22738E+00 rms(broyden)= 0.22690E+00
rms(prec ) = 0.27132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.1491 1.2754 0.4317 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3176.21403884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.36621826
PAW double counting = 2889.97344117 -2908.47761832
entropy T*S EENTRO = -0.10752549
eigenvalues EBANDS = -547.11707488
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.10322525 eV
energy without entropy = -9.99569976 energy(sigma->0) = -10.06738342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) : 0.6355273E-02 (-0.5384792E-02)
number of electron 36.0000047 magnetization
augmentation part 3.1001692 magnetization
Broyden mixing:
rms(total) = 0.17370E+00 rms(broyden)= 0.17316E+00
rms(prec ) = 0.20859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
2.4429 1.1650 1.1650 0.3979 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.44391975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28546503
PAW double counting = 2889.57044139 -2908.34692809
entropy T*S EENTRO = -0.00222094
eigenvalues EBANDS = -548.63308047
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.09686998 eV
energy without entropy = -10.09464904 energy(sigma->0) = -10.09612967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) : 0.3023691E-01 (-0.1468383E-02)
number of electron 36.0000049 magnetization
augmentation part 3.1479279 magnetization
Broyden mixing:
rms(total) = 0.31492E-01 rms(broyden)= 0.31137E-01
rms(prec ) = 0.36874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.6252 1.3662 1.3662 0.7755 0.3882 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.99118044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.31332010
PAW double counting = 2902.34296421 -2921.19331521
entropy T*S EENTRO = -0.05681021
eigenvalues EBANDS = -547.95498437
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.06663307 eV
energy without entropy = -10.00982286 energy(sigma->0) = -10.04769633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.9056242E-02 (-0.5650608E-03)
number of electron 36.0000051 magnetization
augmentation part 3.1755967 magnetization
Broyden mixing:
rms(total) = 0.89463E-01 rms(broyden)= 0.89341E-01
rms(prec ) = 0.10705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.7481 1.5042 1.4790 0.7565 0.7565 0.3942 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3175.41011243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.31385382
PAW double counting = 2904.64044403 -2923.56457705
entropy T*S EENTRO = -0.08733846
eigenvalues EBANDS = -547.44133208
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07568931 eV
energy without entropy = -9.98835085 energy(sigma->0) = -10.04657649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) : 0.5174704E-02 (-0.1403152E-03)
number of electron 36.0000049 magnetization
augmentation part 3.1456207 magnetization
Broyden mixing:
rms(total) = 0.97407E-02 rms(broyden)= 0.92224E-02
rms(prec ) = 0.12317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.6150 2.6150 1.2019 1.0731 0.7715 0.7715 0.3938 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.98106037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.30231844
PAW double counting = 2900.81322076 -2919.75834791
entropy T*S EENTRO = -0.06036387
eigenvalues EBANDS = -547.85965452
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07051461 eV
energy without entropy = -10.01015074 energy(sigma->0) = -10.05039332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.3823089E-02 (-0.8366179E-04)
number of electron 36.0000049 magnetization
augmentation part 3.1454419 magnetization
Broyden mixing:
rms(total) = 0.87525E-02 rms(broyden)= 0.87235E-02
rms(prec ) = 0.11214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
3.2066 2.3922 1.5951 1.0373 1.0373 0.7646 0.7646 0.3938 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3175.00474927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29718652
PAW double counting = 2896.54124318 -2915.50002905
entropy T*S EENTRO = -0.06120977
eigenvalues EBANDS = -547.82015217
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07433770 eV
energy without entropy = -10.01312793 energy(sigma->0) = -10.05393444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1984333E-02 (-0.3241856E-04)
number of electron 36.0000049 magnetization
augmentation part 3.1460297 magnetization
Broyden mixing:
rms(total) = 0.61946E-02 rms(broyden)= 0.61944E-02
rms(prec ) = 0.78788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
3.5043 2.4232 2.2386 1.4756 0.3938 0.3938 0.9745 0.9745 0.7887 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.98805891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29713663
PAW double counting = 2896.49822252 -2915.45565198
entropy T*S EENTRO = -0.06137068
eigenvalues EBANDS = -547.83997246
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07632203 eV
energy without entropy = -10.01495136 energy(sigma->0) = -10.05586514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1978224E-02 (-0.2513436E-04)
number of electron 36.0000049 magnetization
augmentation part 3.1446805 magnetization
Broyden mixing:
rms(total) = 0.96643E-02 rms(broyden)= 0.96629E-02
rms(prec ) = 0.11747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
4.4652 2.9265 2.0726 1.6867 0.3938 0.3938 1.1361 1.1361 0.7733 0.7733
0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.92493154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29357673
PAW double counting = 2896.45342673 -2915.40768002
entropy T*S EENTRO = -0.05994728
eigenvalues EBANDS = -547.90611773
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07830026 eV
energy without entropy = -10.01835297 energy(sigma->0) = -10.05831783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 51
total energy-change (2. order) :-0.1005348E-02 (-0.1451686E-04)
number of electron 36.0000050 magnetization
augmentation part 3.1484623 magnetization
Broyden mixing:
rms(total) = 0.30099E-02 rms(broyden)= 0.29693E-02
rms(prec ) = 0.36029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
5.2881 2.5634 2.5634 1.5967 1.5967 0.3938 0.3938 0.7714 0.7714 1.0591
1.0591 0.8945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.93318040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29241758
PAW double counting = 2896.67496937 -2915.62883475
entropy T*S EENTRO = -0.06414276
eigenvalues EBANDS = -547.89390749
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07930560 eV
energy without entropy = -10.01516284 energy(sigma->0) = -10.05792468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 51
total energy-change (2. order) :-0.5047400E-03 (-0.3965217E-05)
number of electron 36.0000050 magnetization
augmentation part 3.1484027 magnetization
Broyden mixing:
rms(total) = 0.26590E-02 rms(broyden)= 0.26574E-02
rms(prec ) = 0.31982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
6.3627 3.0893 2.7362 1.8064 1.8064 0.3938 0.3938 1.1414 1.1414 0.7733
0.7733 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.89823880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29162835
PAW double counting = 2897.24918453 -2916.20613349
entropy T*S EENTRO = -0.06418262
eigenvalues EBANDS = -547.92544116
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.07981034 eV
energy without entropy = -10.01562773 energy(sigma->0) = -10.05841614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 51
total energy-change (2. order) :-0.3361385E-03 (-0.3567680E-05)
number of electron 36.0000050 magnetization
augmentation part 3.1477351 magnetization
Broyden mixing:
rms(total) = 0.56560E-03 rms(broyden)= 0.56169E-03
rms(prec ) = 0.70059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
7.0293 3.2581 2.4510 2.4510 1.5129 0.3938 0.3938 1.2370 1.2370 0.7732
0.7732 0.9499 0.9499 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.86124497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29058517
PAW double counting = 2897.12818462 -2916.08233527
entropy T*S EENTRO = -0.06331999
eigenvalues EBANDS = -547.96538889
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.08014648 eV
energy without entropy = -10.01682649 energy(sigma->0) = -10.05903982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 42
total energy-change (2. order) :-0.8750478E-04 (-0.2741675E-06)
number of electron 36.0000050 magnetization
augmentation part 3.1477731 magnetization
Broyden mixing:
rms(total) = 0.54968E-03 rms(broyden)= 0.54960E-03
rms(prec ) = 0.68749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8098
7.6184 3.7345 2.5539 2.5539 1.6116 1.6116 0.3938 0.3938 1.1750 1.1750
0.7730 0.7730 0.9779 0.9779 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.85885237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29035531
PAW double counting = 2896.98708868 -2915.94172001
entropy T*S EENTRO = -0.06338027
eigenvalues EBANDS = -547.96709818
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.08023399 eV
energy without entropy = -10.01685372 energy(sigma->0) = -10.05910723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 42
total energy-change (2. order) :-0.1062972E-03 (-0.4362147E-06)
number of electron 36.0000050 magnetization
augmentation part 3.1473367 magnetization
Broyden mixing:
rms(total) = 0.95097E-03 rms(broyden)= 0.94889E-03
rms(prec ) = 0.11389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
7.9940 4.0849 2.8209 2.4890 2.4890 0.3938 0.3938 1.2854 1.2854 1.2815
0.7723 0.7723 1.1243 0.9135 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.84663791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28993222
PAW double counting = 2896.90729135 -2915.86235330
entropy T*S EENTRO = -0.06293761
eigenvalues EBANDS = -547.97900789
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.08034028 eV
energy without entropy = -10.01740267 energy(sigma->0) = -10.05936108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 42
total energy-change (2. order) :-0.4761716E-04 (-0.2084365E-06)
number of electron 36.0000050 magnetization
augmentation part 3.1476011 magnetization
Broyden mixing:
rms(total) = 0.96155E-04 rms(broyden)= 0.93384E-04
rms(prec ) = 0.12326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
8.5161 4.5529 2.8693 2.6791 2.4290 1.4623 1.4623 0.3938 0.3938 1.2581
1.2581 0.7724 0.7724 0.9578 0.9578 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.84752395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28996245
PAW double counting = 2896.92720687 -2915.88206459
entropy T*S EENTRO = -0.06322313
eigenvalues EBANDS = -547.97811841
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.08038790 eV
energy without entropy = -10.01716477 energy(sigma->0) = -10.05931353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 42
total energy-change (2. order) :-0.1699631E-04 (-0.6762369E-07)
number of electron 36.0000050 magnetization
augmentation part 3.1476676 magnetization
Broyden mixing:
rms(total) = 0.17308E-03 rms(broyden)= 0.17246E-03
rms(prec ) = 0.21202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
8.7347 5.0015 3.0747 2.4793 2.4793 2.0296 0.3938 0.3938 1.3327 1.3327
1.2339 1.2339 0.7725 0.7725 0.9554 0.9554 0.9557 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.84712443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28995007
PAW double counting = 2896.92593266 -2915.88079395
entropy T*S EENTRO = -0.06328624
eigenvalues EBANDS = -547.97845586
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.08040490 eV
energy without entropy = -10.01711866 energy(sigma->0) = -10.05930949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 42
total energy-change (2. order) :-0.9964038E-05 (-0.3079068E-07)
number of electron 36.0000050 magnetization
augmentation part 3.1476676 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.02189288
Ewald energy TEWEN = 631.66981351
-Hartree energ DENC = -3174.84587343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28990782
PAW double counting = 2896.94746146 -2915.90246884
entropy T*S EENTRO = -0.06326842
eigenvalues EBANDS = -547.97954630
atomic energy EATOM = 3010.78166647
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.08041486 eV
energy without entropy = -10.01714645 energy(sigma->0) = -10.05932539
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0178 1.0894 0.5201
(the norm of the test charge is 1.0000)
1 -70.7402 2 -70.7222 3 -70.5133 4-112.6682 5 -42.7918
E-fermi : -6.2493 XC(G=0): -0.5309 alpha+bet : -0.2057
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -27.1579 2.00000
2 -27.0732 2.00000
3 -27.0626 2.00000
4 -27.0101 2.00000
5 -26.9175 2.00000
6 -20.0277 2.00000
7 -19.7379 2.00000
8 -19.1370 2.00000
9 -12.2782 2.00000
10 -8.9299 2.00000
11 -8.0485 2.00000
12 -7.9075 2.00000
13 -7.6939 2.00000
14 -7.4546 2.00000
15 -7.2633 2.00000
16 -7.2094 2.00000
17 -6.7797 2.00114
18 -6.3306 1.62922
19 -6.1678 0.36964
20 -3.9012 -0.00000
21 -1.7917 -0.00000
22 -1.5042 -0.00000
23 -0.4410 0.00000
24 0.1584 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
38.490 39.985 -0.019 -0.026 -0.036 -0.025 -0.034 -0.047
39.985 41.540 -0.020 -0.028 -0.038 -0.026 -0.036 -0.049
-0.019 -0.020 8.753 0.004 0.008 11.319 0.005 0.010
-0.026 -0.028 0.004 8.760 0.009 0.005 11.328 0.011
-0.036 -0.038 0.008 0.009 8.765 0.010 0.011 11.335
-0.025 -0.026 11.319 0.005 0.010 14.662 0.006 0.012
-0.034 -0.036 0.005 11.328 0.011 0.006 14.673 0.014
-0.047 -0.049 0.010 0.011 11.335 0.012 0.014 14.681
0.012 0.012 -0.010 -0.001 -0.006 -0.013 -0.001 -0.008
0.006 0.006 -0.008 -0.006 -0.001 -0.010 -0.007 -0.001
0.001 0.001 0.003 -0.008 0.006 0.004 -0.010 0.008
0.013 0.014 -0.001 -0.011 -0.009 -0.001 -0.014 -0.012
0.009 0.010 0.005 -0.001 -0.011 0.006 -0.001 -0.014
total augmentation occupancy for first ion, spin component: 1
5.052 -3.279 0.984 1.407 1.951 -0.342 -0.517 -0.736 -0.095 -0.068 0.017 -0.151 -0.086
-3.279 3.456 -0.924 -1.321 -1.834 0.340 0.512 0.728 0.102 0.071 -0.015 0.156 0.089
0.984 -0.924 2.524 0.154 0.202 -0.318 -0.103 -0.156 -0.076 -0.052 0.020 -0.026 0.011
1.407 -1.321 0.154 2.597 0.265 -0.103 -0.410 -0.200 -0.024 -0.048 -0.049 -0.095 -0.016
1.951 -1.834 0.202 0.265 2.753 -0.156 -0.200 -0.530 -0.066 -0.027 0.039 -0.087 -0.079
-0.342 0.340 -0.318 -0.103 -0.156 0.063 0.047 0.066 0.016 0.011 -0.003 0.013 0.003
-0.517 0.512 -0.103 -0.410 -0.200 0.047 0.101 0.098 0.013 0.013 0.005 0.027 0.011
-0.736 0.728 -0.156 -0.200 -0.530 0.066 0.098 0.171 0.022 0.013 -0.007 0.033 0.023
-0.095 0.102 -0.076 -0.024 -0.066 0.016 0.013 0.022 0.005 0.003 -0.001 0.004 0.002
-0.068 0.071 -0.052 -0.048 -0.027 0.011 0.013 0.013 0.003 0.003 0.000 0.003 0.001
0.017 -0.015 0.020 -0.049 0.039 -0.003 0.005 -0.007 -0.001 0.000 0.002 0.000 -0.001
-0.151 0.156 -0.026 -0.095 -0.087 0.013 0.027 0.033 0.004 0.003 0.000 0.008 0.004
-0.086 0.089 0.011 -0.016 -0.079 0.003 0.011 0.023 0.002 0.001 -0.001 0.004 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2.02189 2.02189 2.02189
Ewald -5.56787 519.43739 117.79999 -72.43628 206.81702 415.61657
Hartree 833.47224 1315.41805 1025.94425 -70.54804 140.02685 327.07897
E(xc) -150.18815 -150.09127 -150.35137 0.01301 0.16217 0.23664
Local -1455.84592 -2463.34174 -1764.69351 146.40931 -349.47235 -746.77656
n-local 220.36412 222.98466 215.82593 -0.93087 3.53419 3.67657
augment 160.32335 160.12052 160.60896 0.19872 -0.15275 -0.03093
Kinetic 394.91659 393.65041 390.03257 -2.98765 0.67529 1.50849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5037439 0.1999114 -2.8112979 -0.2817854 1.5904214 1.3097501
in kB -0.1630479 0.0647058 -0.9099389 -0.0912061 0.5147752 0.4239297
external PRESSURE = -0.3360937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 250.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.202E+03 -.118E+03 -.147E+03 0.203E+03 0.118E+03 0.148E+03 -.603E+00 -.428E+00 -.511E+00 -.625E-04 -.193E-03 -.154E-03
-.693E+02 0.256E+03 0.603E+02 0.697E+02 -.257E+03 -.606E+02 -.172E+00 0.100E+01 0.270E+00 0.300E-03 0.170E-03 -.478E-04
0.121E+03 -.462E+02 0.772E+02 -.121E+03 0.463E+02 -.774E+02 -.311E+00 -.607E+00 0.145E+01 0.883E-03 0.216E-03 -.937E-03
0.116E+03 -.888E+02 0.190E+02 -.129E+03 0.958E+02 -.222E+02 0.121E+02 -.671E+01 0.298E+01 0.406E-03 0.730E-03 -.237E-03
0.226E+02 0.376E+01 -.131E+02 -.222E+02 -.337E+01 0.122E+02 0.955E-01 0.502E-01 -.123E+00 0.561E-04 -.124E-04 0.586E-05
-----------------------------------------------------------------------------------------------
-.111E+02 0.669E+01 -.405E+01 0.533E-13 -.488E-13 -.302E-13 0.111E+02 -.669E+01 0.407E+01 0.158E-02 0.911E-03 -.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.55379 9.39762 8.12918 0.439530 0.160158 0.263737
16.34622 6.08848 6.24770 0.172927 -0.385629 -0.071824
12.72294 9.40524 4.92410 -0.294781 -0.491896 1.186516
15.67829 8.44057 6.77681 -0.794135 0.276308 -0.292533
11.63696 8.40039 7.38491 0.476460 0.441059 -1.085895
-----------------------------------------------------------------------------------
total drift: 0.007048 0.002109 0.017940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -10.0804148622 eV
energy without entropy= -10.0171464452 energy(sigma->0) = -10.05932539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.4 %
volume of typ 2: 0.2 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.448 2.812 0.010 4.271
2 1.448 2.812 0.010 4.270
3 1.456 2.707 0.001 4.165
4 1.190 0.622 9.921 11.733
5 0.084 0.000 0.000 0.084
--------------------------------------------------
tot 5.63 8.95 9.94 24.52
total amount of memory used by VASP MPI-rank0 136314. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 722. kBytes
fftplans : 30781. kBytes
grid : 69033. kBytes
one-center: 77. kBytes
wavefun : 5701. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 11.341
User time (sec): 9.761
System time (sec): 1.580
Elapsed time (sec): 11.758
Maximum memory used (kb): 652324.
Average memory used (kb): N/A
Minor page faults: 164021
Major page faults: 0
Voluntary context switches: 6130