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dft_tools/python/vasp/examples/simple/OUTCAR
Oleg E. Peil 61cb087561 Added a test to '_proj_group' test suite 
Added a test comparing two-site density and overlap matrices.
2015-11-18 19:02:21 +01:00

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vasp.5.4.2 12Aug15 (build Oct 15 2015 11:28:04) complex
executed on IFC91_ompi date 2015.11.18 15:34:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORES_PER_BAND= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE V_pv 07Sep2000
POTCAR: PAW_PBE V_pv 07Sep2000
VRHFIN =V: p6 d4 s1
LEXCH = PE
EATOM = 1321.6206 eV, 97.1364 Ry
TITEL = PAW_PBE V_pv 07Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.700 partial core radius
POMASS = 50.941; ZVAL = 11.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 263.673; ENMIN = 197.755 eV
RCLOC = 1.779 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 598.473
DEXC = 0.000
RMAX = 2.359 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.430 radius for radial grids
RDEPT = 1.700 core radius for aug-charge
Atomic configuration
8 entries
n l j E occ.
1 0 0.50 -5360.7193 2.0000
2 0 0.50 -598.4546 2.0000
2 1 1.50 -499.0155 6.0000
3 0 0.50 -66.5711 2.0000
3 1 1.50 -40.5282 6.0000
3 2 2.50 -2.4291 4.0000
4 0 0.50 -3.8743 1.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
1 -40.5282431 23 2.000
1 5.4423304 23 2.000
2 -2.4290905 23 2.300
2 -1.0472488 23 2.300
0 -3.8742754 23 2.300
0 27.2116520 23 2.300
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= 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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
PAW_PBE V_pv 07Sep2000 :
energy of atom 1 EATOM=-1321.6206
kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
POSCAR: V SF test
positions in direct lattice
velocities in cartesian coordinates
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 0.000 0.000 0.000-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: Automatic kpoint scheme
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 1.000000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 1.000000 0.500000 1.000000
1.000000 0.500000 0.500000 1.000000
1.000000 1.000000 1.000000 1.000000
TETIRR: Found 24 inequivalent tetrahedra from 48
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.000000 0.500000 0.000000 0.12500000 3 t-inv F
0.500000 0.500000 0.000000 0.12500000 4 t-inv F
0.000000 0.000000 0.500000 0.12500000 5 t-inv F
0.500000 0.000000 0.500000 0.12500000 6 t-inv F
0.000000 0.500000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 32
number of dos NEDOS = 501 number of ions NIONS = 1
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 8000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 135207
dimension x,y,z NGX = 20 NGY = 20 NGZ = 20
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40
support grid NGXF= 80 NGYF= 80 NGZF= 80
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 12.85, 12.85, 12.85 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.70, 25.70, 25.70 a.u.
I would recommend the setting:
dimension x,y,z NGX = 20 NGY = 20 NGZ = 20
SYSTEM = unknown system
POSCAR = V SF test
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 1 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 = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 4.95 4.95 4.95*2*pi/ulx,y,z
ENINI = 550.0 initial cutoff
ENAUG = 1100.0 eV augmentation charge cutoff
NELM = 100; NELMIN= 7; NELMDL= -7 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 6 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-02 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 = 4 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = -1 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.4000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = 0.50 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.12E+11 period in steps =****** mass= 0.255E-28a.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 = 50.94
Ionic Valenz
ZVAL = 11.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
virtual crystal weights
VCA = 1.00
NELECT = 11.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = -2.00; EMAX = 13.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = -5; SIGMA = 0.10 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 = 0.78E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.34 90.00
Fermi-wavevector in a.u.,A,eV,Ry = 1.535315 2.901325 32.071552 2.357193
Thomas-Fermi vector in A = 2.642121
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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)
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= 0 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
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 26
reciprocal 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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 13.34
direct lattice vectors reciprocal lattice vectors
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
length of vectors
2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394
k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme
0.00000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 1.00000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 1.00000000 0.50000000 0.125
1.00000000 0.50000000 0.50000000 0.125
1.00000000 1.00000000 1.00000000 0.125
k-points in reciprocal lattice and weights: Automatic kpoint scheme
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 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)
0.00000000 0.00000000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 381
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 392
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 392
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 392
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 392
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 392
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 392
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 370
maximum and minimum number of plane-waves per node : 392 370
maximum number of plane-waves: 392
maximum index in each direction:
IXMAX= 4 IYMAX= 4 IZMAX= 4
IXMIN= -5 IYMIN= -5 IZMIN= -5
NGX is ok and might be reduce to 20
NGY is ok and might be reduce to 20
NGZ is ok and might be reduce to 20
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 on root node 45259. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 457. kBytes
fftplans : 9608. kBytes
grid : 3500. kBytes
one-center: 15. kBytes
wavefun : 1679. kBytes
INWAV: cpu time 0.0010: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 9 NGY = 9 NGZ = 9
(NGX = 40 NGY = 40 NGZ = 40)
gives a total of 729 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 11.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 131019 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.747
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0160: real time 0.0013
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0270
SETDIJ: cpu time 3.3215: real time 0.2070
EDDAV: cpu time 3.5965: real time 0.2296
BZINTS: Fermi energy: 12.870009; 11.000000 electrons
Band energy: -71.042529; BLOECHL correction: -0.652963
DOS: cpu time 0.0140: real time 0.0008
--------------------------------------------
LOOP: cpu time 7.4109: real time 0.4677
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.6289960E+02 (-0.5715071E+03)
number of electron 11.0000000 magnetization
augmentation part 11.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -71.04252909
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.89960040 eV
energy without entropy = 62.89960040 energy(sigma->0) = 62.89960040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 3.9594: real time 0.2478
BZINTS: Fermi energy: 8.184340; 11.000000 electrons
Band energy:-144.289354; BLOECHL correction: -0.778393
DOS: cpu time 0.0140: real time 0.0009
--------------------------------------------
LOOP: cpu time 3.9874: real time 0.2496
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.7324683E+02 (-0.7109355E+02)
number of electron 11.0000000 magnetization
augmentation part 11.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -144.28935444
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.34722495 eV
energy without entropy = -10.34722495 energy(sigma->0) = -10.34722495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 3.6015: real time 0.2349
BZINTS: Fermi energy: 8.133989; 11.000000 electrons
Band energy:-145.159708; BLOECHL correction: -0.785996
DOS: cpu time 0.0120: real time 0.0008
--------------------------------------------
LOOP: cpu time 3.6254: real time 0.2363
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.8703537E+00 (-0.8583796E+00)
number of electron 11.0000000 magnetization
augmentation part 11.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -145.15970810
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.21757861 eV
energy without entropy = -11.21757861 energy(sigma->0) = -11.21757861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 4.0314: real time 0.2520
BZINTS: Fermi energy: 8.133975; 11.000000 electrons
Band energy:-145.160149; BLOECHL correction: -0.785999
DOS: cpu time 0.0110: real time 0.0007
--------------------------------------------
LOOP: cpu time 4.0544: real time 0.2534
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4413685E-03 (-0.4376078E-03)
number of electron 11.0000000 magnetization
augmentation part 11.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -145.16014947
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.21801998 eV
energy without entropy = -11.21801998 energy(sigma->0) = -11.21801998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 3.2665: real time 0.2042
BZINTS: Fermi energy: 8.133975; 11.000000 electrons
Band energy:-145.160150; BLOECHL correction: -0.785999
DOS: cpu time 0.0110: real time 0.0007
--------------------------------------------
LOOP: cpu time 3.2895: real time 0.2056
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2979939E-06 (-0.2969800E-06)
number of electron 11.0000000 magnetization
augmentation part 11.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -145.16014977
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.21802028 eV
energy without entropy = -11.21802028 energy(sigma->0) = -11.21802028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 3.3565: real time 0.2100
BZINTS: Fermi energy: 8.133975; 11.000000 electrons
Band energy:-145.160150; BLOECHL correction: -0.785999
DOS: cpu time 0.0120: real time 0.0008
--------------------------------------------
LOOP: cpu time 3.3805: real time 0.2114
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7178187E-08 (-0.7725621E-08)
number of electron 11.0000000 magnetization
augmentation part 11.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -145.16014978
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.21802029 eV
energy without entropy = -11.21802029 energy(sigma->0) = -11.21802029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 2.5626: real time 0.1602
BZINTS: Fermi energy: 8.133975; 11.000000 electrons
Band energy:-145.160150; BLOECHL correction: -0.785999
DOS: cpu time 0.0130: real time 0.0008
CHARGE: cpu time 0.6899: real time 0.0431
MIXING: cpu time 0.0150: real time 0.0009
--------------------------------------------
LOOP: cpu time 3.2925: real time 0.2058
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1358558E-08 (-0.6072993E-09)
number of electron 11.0000001 magnetization
augmentation part 4.1488575 magnetization
Broyden mixing:
rms(total) = 0.22870E+01 rms(broyden)= 0.22868E+01
rms(prec ) = 0.42471E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -282.27925117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.40633263
PAW double counting = 1088.23144157 -1064.16967936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -145.16014978
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.21802029 eV
energy without entropy = -11.21802029 energy(sigma->0) = -11.21802029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.2885: real time 0.2067
EDDAV: cpu time 3.3345: real time 0.2088
BZINTS: Fermi energy: 7.583577; 11.000000 electrons
Band energy:-169.955843; BLOECHL correction: -0.682510
DOS: cpu time 0.0160: real time 0.0009
CHARGE: cpu time 0.6079: real time 0.0382
MIXING: cpu time 0.0160: real time 0.0011
--------------------------------------------
LOOP: cpu time 7.7058: real time 0.4834
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1501294E+01 (-0.5886227E+00)
number of electron 11.0000001 magnetization
augmentation part 4.7697025 magnetization
Broyden mixing:
rms(total) = 0.30754E+00 rms(broyden)= 0.30617E+00
rms(prec ) = 0.78917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -251.51932570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.02646708
PAW double counting = 1336.73099933 -1315.75231031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -169.95584270
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.71672648 eV
energy without entropy = -9.71672648 energy(sigma->0) = -9.71672648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.4249: real time 0.0268
SETDIJ: cpu time 3.3115: real time 0.2064
EDDAV: cpu time 3.3365: real time 0.2086
BZINTS: Fermi energy: 7.621517; 11.000000 electrons
Band energy:-166.111115; BLOECHL correction: -0.571856
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0382
MIXING: cpu time 0.0170: real time 0.0010
--------------------------------------------
LOOP: cpu time 7.7398: real time 0.4834
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1283499E+00 (-0.2022860E-01)
number of electron 11.0000001 magnetization
augmentation part 4.6100179 magnetization
Broyden mixing:
rms(total) = 0.25156E+00 rms(broyden)= 0.25111E+00
rms(prec ) = 0.56918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0238
1.3223 0.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -255.81349021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.23640752
PAW double counting = 1389.75915542 -1368.41262054
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -166.11111463
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.58837661 eV
energy without entropy = -9.58837661 energy(sigma->0) = -9.58837661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0269
SETDIJ: cpu time 2.2837: real time 0.2017
EDDAV: cpu time 3.4645: real time 0.2199
BZINTS: Fermi energy: 7.600072; 11.000000 electrons
Band energy:-168.121114; BLOECHL correction: -0.688525
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6129: real time 0.0383
MIXING: cpu time 0.0170: real time 0.0010
--------------------------------------------
LOOP: cpu time 6.8350: real time 0.4895
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1140701E+00 (-0.1149760E-01)
number of electron 11.0000001 magnetization
augmentation part 4.6815001 magnetization
Broyden mixing:
rms(total) = 0.13671E+00 rms(broyden)= 0.13570E+00
rms(prec ) = 0.32595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
2.1051 0.9078 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -253.51907677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.14476980
PAW double counting = 1435.99339036 -1414.95370172
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -168.12111417
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.70244668 eV
energy without entropy = -9.70244668 energy(sigma->0) = -9.70244668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0268
SETDIJ: cpu time 3.2995: real time 0.2065
EDDAV: cpu time 3.3355: real time 0.2085
BZINTS: Fermi energy: 7.592690; 11.000000 electrons
Band energy:-168.790018; BLOECHL correction: -0.643360
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0382
MIXING: cpu time 0.0170: real time 0.0011
--------------------------------------------
LOOP: cpu time 7.7238: real time 0.4829
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.3929198E-01 (-0.7251231E-03)
number of electron 11.0000001 magnetization
augmentation part 4.7331596 magnetization
Broyden mixing:
rms(total) = 0.12436E+00 rms(broyden)= 0.12416E+00
rms(prec ) = 0.41906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
2.4651 0.9414 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -252.64968172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.12568036
PAW double counting = 1491.66047299 -1470.76289452
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -168.79001763
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.66315470 eV
energy without entropy = -9.66315470 energy(sigma->0) = -9.66315470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.4309: real time 0.0269
SETDIJ: cpu time 2.6996: real time 0.2018
EDDAV: cpu time 3.4655: real time 0.2199
BZINTS: Fermi energy: 7.602039; 11.000000 electrons
Band energy:-167.905919; BLOECHL correction: -0.605416
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6139: real time 0.0383
MIXING: cpu time 0.0170: real time 0.0011
--------------------------------------------
LOOP: cpu time 7.2539: real time 0.4898
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.4509008E-01 (-0.3543087E-02)
number of electron 11.0000001 magnetization
augmentation part 4.6968966 magnetization
Broyden mixing:
rms(total) = 0.81339E-01 rms(broyden)= 0.80075E-01
rms(prec ) = 0.23347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
2.5498 0.9552 0.4516 0.4516 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -253.65618507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.17765651
PAW double counting = 1508.81345702 -1487.80036027
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.90591863
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61806462 eV
energy without entropy = -9.61806462 energy(sigma->0) = -9.61806462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0269
SETDIJ: cpu time 3.2975: real time 0.2061
EDDAV: cpu time 3.5155: real time 0.2199
BZINTS: Fermi energy: 7.605509; 11.000000 electrons
Band energy:-167.674046; BLOECHL correction: -0.629891
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6139: real time 0.0383
MIXING: cpu time 0.0170: real time 0.0011
--------------------------------------------
LOOP: cpu time 7.9018: real time 0.4941
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2289503E-01 (-0.1079252E-03)
number of electron 11.0000001 magnetization
augmentation part 4.6910620 magnetization
Broyden mixing:
rms(total) = 0.71200E-01 rms(broyden)= 0.71128E-01
rms(prec ) = 0.19223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8075
2.5452 0.9596 0.4222 0.4222 0.3374 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -253.96567904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.19191485
PAW double counting = 1512.32265197 -1491.26908675
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.67404649
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.64095965 eV
energy without entropy = -9.64095965 energy(sigma->0) = -9.64095965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 2.9476: real time 0.2035
EDDAV: cpu time 3.4775: real time 0.2207
BZINTS: Fermi energy: 7.605572; 11.000000 electrons
Band energy:-167.707764; BLOECHL correction: -0.633456
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0180: real time 0.0011
--------------------------------------------
LOOP: cpu time 7.5149: real time 0.4924
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3579824E-02 (-0.1832670E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6920016 magnetization
Broyden mixing:
rms(total) = 0.72937E-01 rms(broyden)= 0.72912E-01
rms(prec ) = 0.19739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9313
2.5783 0.9852 0.8156 0.8156 0.5632 0.3807 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -253.92222532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.18989063
PAW double counting = 1511.52861546 -1490.48634245
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.70776361
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.64453947 eV
energy without entropy = -9.64453947 energy(sigma->0) = -9.64453947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 3.2945: real time 0.2059
EDDAV: cpu time 3.7114: real time 0.2322
BZINTS: Fermi energy: 7.606179; 11.000000 electrons
Band energy:-167.669133; BLOECHL correction: -0.680071
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6129: real time 0.0383
MIXING: cpu time 0.0200: real time 0.0012
--------------------------------------------
LOOP: cpu time 8.0978: real time 0.5063
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4686910E-01 (-0.1278503E-02)
number of electron 11.0000001 magnetization
augmentation part 4.6728660 magnetization
Broyden mixing:
rms(total) = 0.70407E-01 rms(broyden)= 0.69502E-01
rms(prec ) = 0.19030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
2.5901 0.7750 0.7750 0.9807 0.8446 0.4883 0.3764 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.04674033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.19581500
PAW double counting = 1513.84174101 -1492.76637719
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.66913288
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.69140857 eV
energy without entropy = -9.69140857 energy(sigma->0) = -9.69140857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 2.9536: real time 0.2036
EDDAV: cpu time 3.2975: real time 0.2103
BZINTS: Fermi energy: 7.606961; 11.000000 electrons
Band energy:-167.512997; BLOECHL correction: -0.639783
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6129: real time 0.0383
MIXING: cpu time 0.0200: real time 0.0012
--------------------------------------------
LOOP: cpu time 7.3439: real time 0.4822
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.4098017E-01 (-0.1738372E-03)
number of electron 11.0000001 magnetization
augmentation part 4.6801109 magnetization
Broyden mixing:
rms(total) = 0.75400E-01 rms(broyden)= 0.75175E-01
rms(prec ) = 0.19526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
2.5917 0.7466 0.7466 0.9180 0.8529 0.4948 0.4948 0.2888 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.21966003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.20400125
PAW double counting = 1516.21733086 -1495.09238972
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.51299658
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.65042840 eV
energy without entropy = -9.65042840 energy(sigma->0) = -9.65042840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.2985: real time 0.2061
EDDAV: cpu time 3.6234: real time 0.2271
BZINTS: Fermi energy: 7.607858; 11.000000 electrons
Band energy:-167.432427; BLOECHL correction: -0.652807
DOS: cpu time 0.0160: real time 0.0009
CHARGE: cpu time 0.6079: real time 0.0383
MIXING: cpu time 0.0240: real time 0.0013
--------------------------------------------
LOOP: cpu time 8.0158: real time 0.5017
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1227664E-01 (-0.2840678E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6732253 magnetization
Broyden mixing:
rms(total) = 0.74597E-01 rms(broyden)= 0.74590E-01
rms(prec ) = 0.19351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
2.6485 2.2831 1.0740 0.9669 0.6280 0.6280 0.6174 0.4225 0.3546 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.35282592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21011661
PAW double counting = 1518.31254494 -1497.15339975
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.43242674
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.66270504 eV
energy without entropy = -9.66270504 energy(sigma->0) = -9.66270504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.2305: real time 0.2055
EDDAV: cpu time 4.0774: real time 0.2581
BZINTS: Fermi energy: 7.609294; 11.000000 electrons
Band energy:-167.276064; BLOECHL correction: -0.636517
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6109: real time 0.0383
MIXING: cpu time 0.0210: real time 0.0013
--------------------------------------------
LOOP: cpu time 8.3937: real time 0.5318
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1711458E-01 (-0.2859699E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6724956 magnetization
Broyden mixing:
rms(total) = 0.76948E-01 rms(broyden)= 0.76937E-01
rms(prec ) = 0.19352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9913
2.6554 1.8353 1.7059 0.6716 0.6716 0.9592 0.7381 0.4873 0.4873 0.3460
0.3460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.55311541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21880919
PAW double counting = 1521.41690589 -1500.20541177
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.27606418
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.64559046 eV
energy without entropy = -9.64559046 energy(sigma->0) = -9.64559046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0268
SETDIJ: cpu time 3.2955: real time 0.2060
EDDAV: cpu time 3.7834: real time 0.2367
BZINTS: Fermi energy: 7.609799; 11.000000 electrons
Band energy:-167.213777; BLOECHL correction: -0.629904
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0210: real time 0.0014
--------------------------------------------
LOOP: cpu time 8.1718: real time 0.5110
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.7024048E-02 (-0.1058880E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6721293 magnetization
Broyden mixing:
rms(total) = 0.76676E-01 rms(broyden)= 0.76663E-01
rms(prec ) = 0.18868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
2.6680 1.8125 1.8125 0.6814 0.6814 0.9583 0.7117 0.4859 0.4859 0.3411
0.3411 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.62106243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22178312
PAW double counting = 1522.56090581 -1501.33970215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.21377659
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.63856641 eV
energy without entropy = -9.63856641 energy(sigma->0) = -9.63856641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 2.5766: real time 0.2005
EDDAV: cpu time 3.2065: real time 0.2037
BZINTS: Fermi energy: 7.609422; 11.000000 electrons
Band energy:-167.242735; BLOECHL correction: -0.631283
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0240: real time 0.0014
--------------------------------------------
LOOP: cpu time 6.8770: real time 0.4726
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1710818E-02 (-0.2817434E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6721465 magnetization
Broyden mixing:
rms(total) = 0.82916E-01 rms(broyden)= 0.82884E-01
rms(prec ) = 0.20061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
2.6275 1.9517 1.9517 0.9566 0.8269 0.6879 0.6879 0.5241 0.4798 0.3479
0.3479 0.4964 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.59016302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22048511
PAW double counting = 1521.91788637 -1500.69903631
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.24273519
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.64027723 eV
energy without entropy = -9.64027723 energy(sigma->0) = -9.64027723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.3005: real time 0.2062
EDDAV: cpu time 3.5715: real time 0.2235
BZINTS: Fermi energy: 7.609591; 11.000000 electrons
Band energy:-167.226672; BLOECHL correction: -0.629445
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6129: real time 0.0383
MIXING: cpu time 0.0240: real time 0.0015
--------------------------------------------
LOOP: cpu time 7.9658: real time 0.4982
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1806155E-02 (-0.5219915E-05)
number of electron 11.0000001 magnetization
augmentation part 4.6718518 magnetization
Broyden mixing:
rms(total) = 0.84579E-01 rms(broyden)= 0.84567E-01
rms(prec ) = 0.20352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.6245 2.0562 2.0562 1.9750 1.1177 1.0023 1.0023 0.6599 0.6599 0.5664
0.3479 0.3479 0.4388 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.60832924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22118509
PAW double counting = 1522.23686517 -1501.01480598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.22667193
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.63847107 eV
energy without entropy = -9.63847107 energy(sigma->0) = -9.63847107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.4259: real time 0.0268
SETDIJ: cpu time 3.0265: real time 0.2042
EDDAV: cpu time 3.4535: real time 0.2191
BZINTS: Fermi energy: 7.610163; 11.000000 electrons
Band energy:-167.162196; BLOECHL correction: -0.615801
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0250: real time 0.0016
--------------------------------------------
LOOP: cpu time 7.5728: real time 0.4919
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1406361E-01 (-0.7141785E-05)
number of electron 11.0000001 magnetization
augmentation part 4.6678642 magnetization
Broyden mixing:
rms(total) = 0.77536E-01 rms(broyden)= 0.77534E-01
rms(prec ) = 0.18794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
2.5739 2.3217 2.3217 1.8224 1.0722 1.0036 1.0036 0.6609 0.6609 0.5632
0.3479 0.3479 0.4470 0.4470 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.66955812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22371110
PAW double counting = 1523.32847024 -1502.09812079
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.16219571
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.62440746 eV
energy without entropy = -9.62440746 energy(sigma->0) = -9.62440746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.4279: real time 0.0268
SETDIJ: cpu time 3.2985: real time 0.2062
EDDAV: cpu time 2.4546: real time 0.1537
BZINTS: Fermi energy: 7.610246; 11.000000 electrons
Band energy:-167.154137; BLOECHL correction: -0.611931
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6149: real time 0.0384
MIXING: cpu time 0.0250: real time 0.0016
--------------------------------------------
LOOP: cpu time 6.8530: real time 0.4286
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.3946918E-02 (-0.4709179E-06)
number of electron 11.0000001 magnetization
augmentation part 4.6665535 magnetization
Broyden mixing:
rms(total) = 0.75119E-01 rms(broyden)= 0.75119E-01
rms(prec ) = 0.18331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.7004 2.7004 2.5079 1.6729 0.6664 0.6664 0.9692 0.9692 0.9707 0.5593
0.5593 0.5695 0.4630 0.4630 0.3478 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.67234435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22375293
PAW double counting = 1523.39149064 -1502.16250903
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.15413656
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.62046054 eV
energy without entropy = -9.62046054 energy(sigma->0) = -9.62046054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.2815: real time 0.2061
EDDAV: cpu time 3.9264: real time 0.2454
BZINTS: Fermi energy: 7.609749; 11.000000 electrons
Band energy:-167.202821; BLOECHL correction: -0.605632
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0300: real time 0.0018
--------------------------------------------
LOOP: cpu time 8.3087: real time 0.5203
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.6602209E-02 ( 0.3141477E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6672112 magnetization
Broyden mixing:
rms(total) = 0.72648E-01 rms(broyden)= 0.72546E-01
rms(prec ) = 0.17753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
2.4916 2.0984 2.0984 1.7650 1.7650 0.9988 0.6642 0.6642 0.7111 0.5712
0.4851 0.4851 0.4538 0.4538 0.3479 0.3479 0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.59169079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.22001076
PAW double counting = 1522.07203269 -1500.86467604
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.20282078
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61385833 eV
energy without entropy = -9.61385833 energy(sigma->0) = -9.61385833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.4279: real time 0.0268
SETDIJ: cpu time 3.3045: real time 0.2066
EDDAV: cpu time 3.5195: real time 0.2202
BZINTS: Fermi energy: 7.609452; 11.000000 electrons
Band energy:-167.226705; BLOECHL correction: -0.605666
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0290: real time 0.0018
--------------------------------------------
LOOP: cpu time 7.9218: real time 0.4955
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.7910034E-04 (-0.5893765E-05)
number of electron 11.0000001 magnetization
augmentation part 4.6683266 magnetization
Broyden mixing:
rms(total) = 0.65228E-01 rms(broyden)= 0.65153E-01
rms(prec ) = 0.16303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
2.5014 2.4200 2.4200 1.5937 1.5937 1.0022 0.6739 0.6739 0.6837 0.6837
0.7002 0.6169 0.4598 0.4598 0.3479 0.3479 0.3094 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.55801838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21867904
PAW double counting = 1521.57611629 -1500.37713730
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.22670471
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61377923 eV
energy without entropy = -9.61377923 energy(sigma->0) = -9.61377923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.3015: real time 0.2063
EDDAV: cpu time 3.3335: real time 0.2085
BZINTS: Fermi energy: 7.609281; 11.000000 electrons
Band energy:-167.238326; BLOECHL correction: -0.605489
DOS: cpu time 0.0160: real time 0.0009
CHARGE: cpu time 0.6129: real time 0.0382
MIXING: cpu time 0.0290: real time 0.0018
--------------------------------------------
LOOP: cpu time 7.7368: real time 0.4835
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1551370E-03 (-0.1313675E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6687976 magnetization
Broyden mixing:
rms(total) = 0.76132E-01 rms(broyden)= 0.76049E-01
rms(prec ) = 0.18254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
3.4549 3.4549 2.4597 1.4986 1.4986 0.9606 0.9606 0.9992 0.6650 0.6650
0.7444 0.5720 0.4398 0.4277 0.4277 0.3471 0.3471 0.2433 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.54245748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21807182
PAW double counting = 1521.35457982 -1500.15877842
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.23832565
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61362410 eV
energy without entropy = -9.61362410 energy(sigma->0) = -9.61362410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 3.3015: real time 0.2063
EDDAV: cpu time 3.5575: real time 0.2226
BZINTS: Fermi energy: 7.609455; 11.000000 electrons
Band energy:-167.231417; BLOECHL correction: -0.598582
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6129: real time 0.0383
MIXING: cpu time 0.0290: real time 0.0019
--------------------------------------------
LOOP: cpu time 7.9598: real time 0.4978
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.6969021E-02 (-0.4520917E-03)
number of electron 11.0000001 magnetization
augmentation part 4.6672909 magnetization
Broyden mixing:
rms(total) = 0.66805E-01 rms(broyden)= 0.64639E-01
rms(prec ) = 0.16625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
2.5750 1.8500 1.8500 1.8218 1.6878 1.6878 1.0107 0.8445 0.6791 0.6791
0.6298 0.6298 0.5087 0.4912 0.3476 0.3476 0.4239 0.4239 0.2748 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.53637817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21765145
PAW double counting = 1521.35453600 -1500.16433357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.23141660
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.60665508 eV
energy without entropy = -9.60665508 energy(sigma->0) = -9.60665508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0269
SETDIJ: cpu time 3.3055: real time 0.2065
EDDAV: cpu time 3.3335: real time 0.2083
BZINTS: Fermi energy: 7.610030; 11.000000 electrons
Band energy:-167.215984; BLOECHL correction: -0.602404
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6109: real time 0.0382
MIXING: cpu time 0.0310: real time 0.0020
--------------------------------------------
LOOP: cpu time 7.7398: real time 0.4837
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4406658E-02 (-0.6230785E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6667034 magnetization
Broyden mixing:
rms(total) = 0.49623E-01 rms(broyden)= 0.49389E-01
rms(prec ) = 0.12695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
2.6172 2.6172 2.6932 2.4287 1.4050 1.2004 1.2004 0.9868 0.6722 0.6722
0.6501 0.6501 0.5173 0.5173 0.4637 0.4637 0.3477 0.3477 0.2605 0.2605
0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.56967926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21827983
PAW double counting = 1521.59473587 -1500.39169976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.21598423
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61106173 eV
energy without entropy = -9.61106173 energy(sigma->0) = -9.61106173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 3.0175: real time 0.2045
EDDAV: cpu time 3.5865: real time 0.2276
BZINTS: Fermi energy: 7.609341; 11.000000 electrons
Band energy:-167.288508; BLOECHL correction: -0.627863
DOS: cpu time 0.0150: real time 0.0010
CHARGE: cpu time 0.6129: real time 0.0383
MIXING: cpu time 0.0330: real time 0.0021
--------------------------------------------
LOOP: cpu time 7.7078: real time 0.5013
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2588526E-01 (-0.5690688E-03)
number of electron 11.0000001 magnetization
augmentation part 4.6758050 magnetization
Broyden mixing:
rms(total) = 0.74981E-01 rms(broyden)= 0.73878E-01
rms(prec ) = 0.18245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
3.1160 3.1160 2.6556 2.5323 1.4603 1.4603 1.0948 1.0088 0.6695 0.6695
0.5536 0.5536 0.6467 0.5980 0.5980 0.4398 0.4398 0.3477 0.3477 0.3047
0.2656 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.51712155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21624337
PAW double counting = 1520.61338136 -1499.41422767
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.28850833
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.63694699 eV
energy without entropy = -9.63694699 energy(sigma->0) = -9.63694699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0269
SETDIJ: cpu time 3.3065: real time 0.2066
EDDAV: cpu time 3.3365: real time 0.2085
BZINTS: Fermi energy: 7.608629; 11.000000 electrons
Band energy:-167.298582; BLOECHL correction: -0.611755
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0382
MIXING: cpu time 0.0340: real time 0.0021
--------------------------------------------
LOOP: cpu time 7.7498: real time 0.4843
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1652992E-01 ( 0.2055008E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6728224 magnetization
Broyden mixing:
rms(total) = 0.70872E-01 rms(broyden)= 0.70784E-01
rms(prec ) = 0.17359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
3.2113 3.2113 2.7476 2.5384 1.3082 1.3082 1.1676 1.0298 0.6690 0.6690
0.7970 0.7327 0.7327 0.5354 0.5354 0.5674 0.4366 0.4366 0.3478 0.3478
0.3002 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.47724176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21503932
PAW double counting = 1520.10232527 -1498.91524390
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.29858182
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.62041707 eV
energy without entropy = -9.62041707 energy(sigma->0) = -9.62041707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.4309: real time 0.0269
SETDIJ: cpu time 3.2395: real time 0.2061
EDDAV: cpu time 3.5445: real time 0.2252
BZINTS: Fermi energy: 7.608723; 11.000000 electrons
Band energy:-167.284386; BLOECHL correction: -0.607676
DOS: cpu time 0.0150: real time 0.0009
CHARGE: cpu time 0.6119: real time 0.0383
MIXING: cpu time 0.0350: real time 0.0022
--------------------------------------------
LOOP: cpu time 7.8928: real time 0.5006
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.4465143E-02 (-0.2849091E-04)
number of electron 11.0000001 magnetization
augmentation part 4.6713369 magnetization
Broyden mixing:
rms(total) = 0.51739E-01 rms(broyden)= 0.51307E-01
rms(prec ) = 0.13060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
3.0590 3.0590 2.6861 2.5613 1.4528 1.2595 1.2595 1.0210 0.9058 0.6684
0.6684 0.6528 0.6528 0.5476 0.5476 0.5198 0.5198 0.4340 0.4340 0.3478
0.3478 0.2830 0.2623 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.48789513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21568496
PAW double counting = 1520.31881131 -1499.13145290
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.28438599
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61595193 eV
energy without entropy = -9.61595193 energy(sigma->0) = -9.61595193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 3.2845: real time 0.2066
EDDAV: cpu time 3.3505: real time 0.2103
BZINTS: Fermi energy: 7.608766; 11.000000 electrons
Band energy:-167.286893; BLOECHL correction: -0.613097
DOS: cpu time 0.0140: real time 0.0009
CHARGE: cpu time 0.6109: real time 0.0382
MIXING: cpu time 0.0380: real time 0.0024
--------------------------------------------
LOOP: cpu time 7.7428: real time 0.4862
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5762997E-02 (-0.1479914E-03)
number of electron 11.0000001 magnetization
augmentation part 4.6725584 magnetization
Broyden mixing:
rms(total) = 0.80165E-01 rms(broyden)= 0.79772E-01
rms(prec ) = 0.19079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
2.8901 2.8901 2.7008 2.5316 1.7204 1.3500 1.3500 1.0178 0.9519 0.6678
0.6678 0.5062 0.5062 0.6034 0.6034 0.5704 0.4421 0.4421 0.4460 0.4460
0.3478 0.3478 0.2914 0.2626 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.49533632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21595594
PAW double counting = 1520.36835936 -1499.17708722
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.28689251
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.62171493 eV
energy without entropy = -9.62171493 energy(sigma->0) = -9.62171493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0268
SETDIJ: cpu time 3.3075: real time 0.2067
EDDAV: cpu time 3.3605: real time 0.2104
BZINTS: Fermi energy: 7.608953; 11.000000 electrons
Band energy:-167.265528; BLOECHL correction: -0.608117
DOS: cpu time 0.0130: real time 0.0009
CHARGE: cpu time 0.6109: real time 0.0382
MIXING: cpu time 0.0390: real time 0.0024
--------------------------------------------
LOOP: cpu time 7.7768: real time 0.4864
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.5362738E-02 (-0.8006628E-05)
number of electron 11.0000001 magnetization
augmentation part 4.6706354 magnetization
Broyden mixing:
rms(total) = 0.70474E-01 rms(broyden)= 0.70461E-01
rms(prec ) = 0.17219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
2.8896 2.8896 2.6938 2.5370 1.5857 1.3280 1.3280 1.0148 0.6674 0.6674
0.9374 0.5538 0.5538 0.4958 0.4958 0.5972 0.5972 0.5673 0.4489 0.4489
0.3478 0.3478 0.2633 0.2633 0.2818 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.51374772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21680943
PAW double counting = 1520.73208860 -1499.53926046
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.26552786
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61635219 eV
energy without entropy = -9.61635219 energy(sigma->0) = -9.61635219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.0269
SETDIJ: cpu time 3.3065: real time 0.2067
EDDAV: cpu time 2.8556: real time 0.1784
BZINTS: Fermi energy: 7.608786; 11.000000 electrons
Band energy:-167.279179; BLOECHL correction: -0.609955
DOS: cpu time 0.0130: real time 0.0009
CHARGE: cpu time 0.6109: real time 0.0382
MIXING: cpu time 0.0390: real time 0.0025
--------------------------------------------
LOOP: cpu time 7.2709: real time 0.4545
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1820873E-02 (-0.4253367E-06)
number of electron 11.0000001 magnetization
augmentation part 4.6715901 magnetization
Broyden mixing:
rms(total) = 0.70487E-01 rms(broyden)= 0.70483E-01
rms(prec ) = 0.17256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
2.9208 2.9208 2.6620 2.6109 1.3533 1.7681 1.0024 1.0024 1.0415 1.0415
1.0002 0.6682 0.6682 0.8680 0.5798 0.5798 0.5370 0.5370 0.5767 0.5767
0.4357 0.4357 0.3478 0.3478 0.2919 0.2625 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.49916896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21624146
PAW double counting = 1520.46535682 -1499.27470890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.27917931
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61817306 eV
energy without entropy = -9.61817306 energy(sigma->0) = -9.61817306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0269
SETDIJ: cpu time 3.3075: real time 0.2067
EDDAV: cpu time 2.2347: real time 0.1400
BZINTS: Fermi energy: 7.608781; 11.000000 electrons
Band energy:-167.279101; BLOECHL correction: -0.610134
DOS: cpu time 0.0160: real time 0.0009
CHARGE: cpu time 0.6089: real time 0.0382
MIXING: cpu time 0.0470: real time 0.0026
--------------------------------------------
LOOP: cpu time 6.6580: real time 0.4161
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.1650866E-03 (-0.6691638E-07)
number of electron 11.0000001 magnetization
augmentation part 4.6716121 magnetization
Broyden mixing:
rms(total) = 0.71088E-01 rms(broyden)= 0.71088E-01
rms(prec ) = 0.17378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
2.9270 2.9270 2.6825 2.5689 1.6768 1.8084 0.9981 0.9981 1.0816 1.0816
0.9985 0.6684 0.6684 0.8221 0.5750 0.5750 0.5410 0.5410 0.5721 0.5721
0.4357 0.4357 0.3478 0.3478 0.2919 0.2625 0.2625 0.1237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.49953897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21628550
PAW double counting = 1520.46979179 -1499.27906162
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.27910066
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61833815 eV
energy without entropy = -9.61833815 energy(sigma->0) = -9.61833815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.4289: real time 0.0269
SETDIJ: cpu time 3.3155: real time 0.2068
EDDAV: cpu time 2.4156: real time 0.1510
BZINTS: Fermi energy: 7.608780; 11.000000 electrons
Band energy:-167.279114; BLOECHL correction: -0.610141
DOS: cpu time 0.0140: real time 0.0009
--------------------------------------------
LOOP: cpu time 6.1791: real time 0.3864
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.2174719E-05 (-0.1899801E-08)
number of electron 11.0000001 magnetization
augmentation part 4.6716121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 103.27086567
Ewald energy TEWEN = -1061.13304792
-Hartree energ DENC = -254.49952491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.21628968
PAW double counting = 1520.46915566 -1499.27842788
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -167.27911434
atomic energy EATOM = 1321.61546807
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.61833598 eV
energy without entropy = -9.61833598 energy(sigma->0) = -9.61833598
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9339
(the norm of the test charge is 1.0000)
1 -46.2075
E-fermi : 7.6088 XC(G=0): -12.8306 alpha+bet :-14.9690
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.0207 2.00000
2 -31.0199 2.00000
3 -30.9427 2.00000
4 -0.6794 2.00000
5 6.3648 2.00000
6 6.4043 2.83107
7 6.4054 1.31241
8 8.4278 0.00000
9 8.4628 0.00000
10 27.0652 0.00000
11 27.0797 0.00000
12 27.0847 0.00000
13 33.4926 0.00000
14 33.5081 0.00000
15 36.3435 0.00000
16 37.4624 0.00000
17 37.5010 0.00000
18 37.5168 0.00000
19 39.1019 0.00000
20 39.1207 0.00000
21 39.1345 0.00000
22 52.7344 0.00000
23 64.2862 0.00000
24 64.2866 0.00000
25 64.3009 0.00000
26 68.4337 0.00000
27 68.4386 0.00000
28 79.3148 0.00000
29 82.5620 0.00000
30 90.2020 0.00000
31 90.2124 0.00000
32 90.2147 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.9334 2.00000
2 -31.2736 2.00000
3 -31.0024 2.00000
4 2.7522 2.00000
5 4.8268 2.00000
6 7.6082 1.01221
7 8.4483 0.02734
8 8.8059 0.00000
9 10.1608 0.00000
10 16.2392 0.00000
11 22.2080 0.00000
12 26.0972 0.00000
13 29.2085 0.00000
14 32.7851 0.00000
15 36.0478 0.00000
16 36.3436 0.00000
17 40.9735 0.00000
18 44.0375 0.00000
19 49.8199 0.00000
20 50.2709 0.00000
21 53.5346 0.00000
22 54.5148 0.00000
23 57.4504 0.00000
24 59.4807 0.00000
25 60.3111 0.00000
26 61.3114 0.00000
27 65.7112 0.00000
28 66.0228 0.00000
29 73.0537 0.00000
30 74.1129 0.00000
31 76.3518 0.00000
32 81.8609 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.9333 2.00000
2 -31.2736 2.00000
3 -31.0024 2.00000
4 2.7522 2.00000
5 4.8267 2.00000
6 7.6083 1.01120
7 8.4482 0.02735
8 8.8060 0.00000
9 10.1608 0.00000
10 16.2392 0.00000
11 22.2080 0.00000
12 26.0972 0.00000
13 29.2085 0.00000
14 32.7851 0.00000
15 36.0478 0.00000
16 36.3436 0.00000
17 40.9735 0.00000
18 44.0375 0.00000
19 49.8199 0.00000
20 50.2709 0.00000
21 53.5345 0.00000
22 54.5148 0.00000
23 57.4504 0.00000
24 59.4807 0.00000
25 60.3111 0.00000
26 61.3114 0.00000
27 65.7112 0.00000
28 66.0228 0.00000
29 73.0537 0.00000
30 74.1129 0.00000
31 76.3518 0.00000
32 81.8608 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.9482 2.00000
2 -31.3103 2.00000
3 -30.9502 2.00000
4 2.7411 2.00000
5 4.8366 2.00000
6 7.6031 1.19046
7 8.4606 0.02031
8 8.8315 0.00000
9 10.1264 0.00000
10 16.2427 0.00000
11 22.2216 0.00000
12 26.0732 0.00000
13 29.2182 0.00000
14 32.7805 0.00000
15 36.0433 0.00000
16 36.3435 0.00000
17 40.9714 0.00000
18 44.0444 0.00000
19 49.8309 0.00000
20 50.2638 0.00000
21 53.5084 0.00000
22 54.5280 0.00000
23 57.4711 0.00000
24 59.5021 0.00000
25 60.2878 0.00000
26 61.2984 0.00000
27 65.7067 0.00000
28 66.0138 0.00000
29 73.0710 0.00000
30 74.1113 0.00000
31 76.3602 0.00000
32 81.8826 0.00000
k-point 5 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.8743 2.00000
2 -31.3098 2.00000
3 -31.0273 2.00000
4 2.7661 2.00000
5 4.8018 2.00000
6 7.6284 0.44639
7 8.4120 0.03527
8 8.8332 0.00000
9 10.1704 0.00000
10 16.2374 0.00000
11 22.2015 0.00000
12 26.1016 0.00000
13 29.1865 0.00000
14 32.7988 0.00000
15 36.0609 0.00000
16 36.3436 0.00000
17 40.9884 0.00000
18 44.0322 0.00000
19 49.8102 0.00000
20 50.2712 0.00000
21 53.5179 0.00000
22 54.5054 0.00000
23 57.4444 0.00000
24 59.4841 0.00000
25 60.3109 0.00000
26 61.3152 0.00000
27 65.7051 0.00000
28 66.0322 0.00000
29 73.0553 0.00000
30 74.1296 0.00000
31 76.3436 0.00000
32 81.8735 0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.9294 2.00000
2 -31.2728 2.00000
3 -31.0078 2.00000
4 2.7554 2.00000
5 4.8278 2.00000
6 7.6114 0.50318
7 8.4466 0.02228
8 8.8062 0.00000
9 10.1621 0.00000
10 16.2332 0.00000
11 22.2032 0.00000
12 26.0955 0.00000
13 29.2048 0.00000
14 32.7919 0.00000
15 36.0477 0.00000
16 36.3436 0.00000
17 40.9768 0.00000
18 44.0375 0.00000
19 49.8179 0.00000
20 50.2718 0.00000
21 53.5367 0.00000
22 54.5181 0.00000
23 57.4510 0.00000
24 59.4754 0.00000
25 60.3099 0.00000
26 61.3124 0.00000
27 65.7045 0.00000
28 66.0231 0.00000
29 73.0633 0.00000
30 74.1113 0.00000
31 76.3565 0.00000
32 81.8611 0.00000
k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.9294 2.00000
2 -31.2728 2.00000
3 -31.0078 2.00000
4 2.7554 2.00000
5 4.8278 2.00000
6 7.6114 0.50294
7 8.4466 0.02228
8 8.8062 0.00000
9 10.1621 0.00000
10 16.2332 0.00000
11 22.2032 0.00000
12 26.0956 0.00000
13 29.2048 0.00000
14 32.7919 0.00000
15 36.0477 0.00000
16 36.3436 0.00000
17 40.9768 0.00000
18 44.0375 0.00000
19 49.8179 0.00000
20 50.2718 0.00000
21 53.5367 0.00000
22 54.5181 0.00000
23 57.4510 0.00000
24 59.4754 0.00000
25 60.3099 0.00000
26 61.3124 0.00000
27 65.7045 0.00000
28 66.0231 0.00000
29 73.0633 0.00000
30 74.1113 0.00000
31 76.3565 0.00000
32 81.8611 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.6535 2.00000
2 -31.6533 2.00000
3 -31.5775 2.00000
4 2.9247 2.00000
5 2.9489 2.00000
6 9.7290 -0.82218
7 9.7710 -0.14249
8 9.7748 0.00000
9 16.2886 0.00000
10 16.3059 0.00000
11 16.3344 0.00000
12 22.9256 0.00000
13 22.9492 0.00000
14 28.0582 0.00000
15 36.3439 0.00000
16 39.9812 0.00000
17 50.6861 0.00000
18 50.6889 0.00000
19 50.6893 0.00000
20 50.6988 0.00000
21 50.7034 0.00000
22 50.7113 0.00000
23 61.4154 0.00000
24 70.1164 0.00000
25 70.1353 0.00000
26 70.1411 0.00000
27 73.3556 0.00000
28 73.3562 0.00000
29 73.3737 0.00000
30 75.6497 0.00000
31 75.6643 0.00000
32 75.6654 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
-38.800 -0.001 0.022 8.317 0.002 -0.016 0.000 0.000
-0.001 -38.822 -0.001 0.002 8.331 0.002 -0.000 0.000
0.022 -0.001 -38.800 -0.016 0.002 8.317 0.000 -0.000
8.317 0.002 -0.016 4.848 -0.001 0.007 -0.000 -0.000
0.002 8.331 0.002 -0.001 4.842 -0.001 0.000 -0.000
-0.016 0.002 8.317 0.007 -0.001 4.848 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -5.230 -0.001
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.001 -5.244
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.015 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.001 0.013
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -5.488 -0.001
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.001 -5.503
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.017 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.001 0.015
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.001
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.008 0.001
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.021 0.003
total augmentation occupancy for first ion, spin component: 1
1.987 0.000 0.000 -0.038 -0.001 0.002 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
0.000 1.987 0.000 -0.001 -0.038 -0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 1.987 0.002 -0.001 -0.038 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
-0.038 -0.001 0.002 0.117 0.019 -0.028 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000
-0.001 -0.038 -0.001 0.019 0.113 0.019 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.002 -0.001 -0.038 -0.028 0.019 0.117 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 5.417 -0.095 -0.032 -0.095 0.000 -2.831 0.022 0.037 0.022 -0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.095 5.115 0.000 0.129 0.001 0.021 -2.545 -0.001 -0.203 -0.001
0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.032 0.000 4.474 0.000 -0.000 0.021 0.000 -2.827 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.095 0.129 0.000 5.115 -0.001 0.022 -0.203 -0.001 -2.545 0.001
0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.001 -0.000 -0.001 4.485 -0.000 -0.001 0.000 0.001 -2.839
-0.000 0.000 -0.000 0.000 0.000 -0.000 -2.831 0.021 0.021 0.022 -0.000 1.606 -0.019 -0.018 -0.020 0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 0.022 -2.545 0.000 -0.203 -0.001 -0.019 1.210 -0.001 0.285 0.001
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.037 -0.001 -2.827 -0.001 0.000 -0.018 -0.001 1.796 -0.001 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 0.022 -0.203 0.000 -2.545 0.001 -0.020 0.285 -0.001 1.211 -0.001
-0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.001 0.000 0.001 -2.839 0.000 0.001 -0.000 -0.001 1.804
0.000 0.000 -0.000 -0.000 -0.000 0.000 0.004 0.001 -0.002 0.001 0.000 0.004 -0.002 -0.000 -0.002 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 -0.006 -0.000 0.003 -0.000 -0.000 0.003 0.000 -0.002 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6109: real time 0.0382
FORLOC: cpu time 0.0200: real time 0.0013
FORNL : cpu time 3.4315: real time 0.2144
STRESS: cpu time 0.8609: real time 0.6120
FORCOR: cpu time 0.0260: real time 0.0252
FORHAR: cpu time 0.0040: real time 0.0049
MIXING: cpu time 0.0260: real time 0.0028
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 103.27087 103.27087 103.27087
Ewald -353.71100 -353.71100 -353.71100 0.00000 0.00000 -0.00000
Hartree 85.20473 85.20457 83.86314 -0.44534 -0.78596 -0.78534
E(xc) -60.39653 -60.39648 -60.30143 -0.00150 0.04360 0.04354
Local 114.33321 114.33400 117.71657 0.86508 1.76456 1.76304
n-local -76.60713 -76.60632 -76.05669 -0.32155 0.69894 0.69526
augment 35.57367 35.57307 34.85502 0.22828 -0.24288 -0.23989
Kinetic 150.30089 150.30091 148.35600 -0.17756 0.16504 0.16460
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.03130 -2.03039 -2.00753 0.14741 1.64330 1.64122
in kB -244.03999 -243.93022 -241.18360 17.70994 197.42498 197.17558
external pressure = -243.05 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 13.34
direct lattice vectors reciprocal lattice vectors
-1.493900000 1.493900000 1.493900000 0.000000000 0.334694424 0.334694424
1.493900000 -1.493900000 1.493900000 0.334694424 0.000000000 0.334694424
1.493900000 1.493900000 -1.493900000 0.334694424 0.334694424 0.000000000
length of vectors
2.587510701 2.587510701 2.587510701 0.473329394 0.473329394 0.473329394
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.888E-07 0.265E-07 -.409E-07 0.113E-14 -.213E-14 -.237E-14 0.115E-06 0.272E-07 -.423E-07 -.940E-07 0.178E-07 0.164E-06
-----------------------------------------------------------------------------------------------
0.888E-07 0.265E-07 -.409E-07 0.113E-14 -.213E-14 -.237E-14 0.115E-06 0.272E-07 -.423E-07 -.940E-07 0.178E-07 0.164E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -9.61833598 eV
energy without entropy= -9.61833598 energy(sigma->0) = -9.61833598
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 3.3445: real time 0.2313
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 258.9346: real time 17.2434
4ORBIT: cpu time 0.0000: real time 0.0002
BZINTS: Fermi energy: 7.608780; 11.000000 electrons
Band energy:-167.279114; BLOECHL correction: -0.610141
total amount of memory used by VASP on root node 45259. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 457. kBytes
fftplans : 9608. kBytes
grid : 3500. kBytes
one-center: 15. kBytes
wavefun : 1679. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 260.178
User time (sec): 254.008
System time (sec): 6.170
Elapsed time (sec): 18.176
Maximum memory used (kb): 147212.
Average memory used (kb): 0.
Minor page faults: 15810
Major page faults: 74
Voluntary context switches: 1133
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