vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.11 17:32:09
running 10 mpi-ranks, on 1 nodes
distrk: each k-point on 10 cores, 1 groups
distr: one band on NCORE= 1 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (PbBr2)4 (Pnma) ~ PbBr2.cif (VASP)
PREC = Normal
ENCUT = 237.835
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.47 1.14
NPAR = 10
POTCAR: PAW_PBE Pb_d 06Sep2000
POTCAR: PAW_PBE Br 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pb_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 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
PAW_PBE Pb_d 06Sep2000 :
energy of atom 1 EATOM=-1661.6185
kinetic energy error for atom= 0.0700 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 2 EATOM= -368.4488
kinetic energy error for atom= 0.0153 (will be added to EATOM!!)
POSCAR: (PbBr2)4 (Pnma) ~ PbBr2.cif (VASP)
positions in direct lattice
No initial velocities read in
exchange-correlation table for PE
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.235 0.250 0.585- 5 2.95 12 3.03 12 3.03
2 0.735 0.250 0.915- 6 2.95 11 3.03 11 3.03
3 0.765 0.750 0.415- 7 2.95 10 3.03 10 3.03
4 0.265 0.750 0.085- 8 2.95 9 3.03 9 3.03
5 0.011 0.250 0.341- 1 2.95
6 0.511 0.250 0.159- 2 2.95
7 0.989 0.750 0.659- 3 2.95
8 0.489 0.750 0.841- 4 2.95
9 0.142 0.250 0.914- 4 3.03 4 3.03
10 0.642 0.250 0.586- 3 3.03 3 3.03
11 0.858 0.750 0.086- 2 3.03 2 3.03
12 0.358 0.750 0.414- 1 3.03 1 3.03
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.6841166800
B/A-ratio = 1.6912172713
C/A-ratio = 2.0593630750
Lattice vectors:
A1 = ( 0.0000000000, -4.6841166800, 0.0000000000)
A2 = ( 7.9218590300, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.6462969300)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 357.9443
direct lattice vectors reciprocal lattice vectors
7.921859030 0.000000000 0.000000000 0.126232996 0.000000000 0.000000000
0.000000000 4.684116680 0.000000000 0.000000000 0.213487423 0.000000000
0.000000000 0.000000000 9.646296930 0.000000000 0.000000000 0.103666724
length of vectors
7.921859030 4.684116680 9.646296930 0.126232996 0.213487423 0.103666724
position of ions in fractional coordinates (direct lattice)
0.235140160 0.250000000 0.585007520
0.735140160 0.250000000 0.914992480
0.764859840 0.750000000 0.414992480
0.264859840 0.750000000 0.085007520
0.011381420 0.250000000 0.340841650
0.511381420 0.250000000 0.159158350
0.988618580 0.750000000 0.659158350
0.488618580 0.750000000 0.840841650
0.141712790 0.250000000 0.913690990
0.641712790 0.250000000 0.586309010
0.858287210 0.750000000 0.086309010
0.358287210 0.750000000 0.413690990
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.063116498 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.071162474 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.051833362 0.000000000 0.000000000 0.500000000
Length of vectors
0.063116498 0.071162474 0.051833362
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.063116 0.000000 0.000000 1.000000
0.000000 0.071162 0.000000 2.000000
0.063116 0.071162 0.000000 2.000000
0.000000 0.000000 0.051833 1.000000
0.063116 0.000000 0.051833 1.000000
0.000000 0.071162 0.051833 2.000000
0.063116 0.071162 0.051833 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 70
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 19440
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 3083
dimension x,y,z NGX = 30 NGY = 18 NGZ = 36
dimension x,y,z NGXF= 60 NGYF= 36 NGZF= 72
support grid NGXF= 60 NGYF= 36 NGZF= 72
ions per type = 4 8
NGX,Y,Z is equivalent to a cutoff of 6.30, 6.39, 6.20 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.59, 12.78, 12.41 a.u.
SYSTEM = (PbBr2)4 (Pnma) ~ PbBr2.cif (VASP)
POSCAR = (PbBr2)4 (Pnma) ~ PbBr2.cif (VASP)
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 = 237.8 eV 17.48 Ry 4.18 a.u. 9.96 5.89 12.13*2*pi/ulx,y,z
ENINI = 237.8 initial cutoff
ENAUG = 503.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # 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 = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
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= -0.143E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 207.20 79.90
Ionic Valenz
ZVAL = 14.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.47 1.14
virtual crystal weights
VCA = 1.00 1.00
NELECT = 112.0000 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; METHOD = LEGACY
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 = 0.36E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 29.83 201.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.111414 2.100267 16.806462 1.235240
Thomas-Fermi vector in A = 2.247976
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
WRT_POTENTIAL= false ! write potential to hdf5 file
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
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
GGA = PE functional components
XC_C = 1 coefficients multiplying the functional components
LIBXC = F Libxc
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
Parameters of functionals:
PE:
No parameter
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 14
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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 237.84
volume of cell : 357.94
direct lattice vectors reciprocal lattice vectors
7.921859030 0.000000000 0.000000000 0.126232996 0.000000000 0.000000000
0.000000000 4.684116680 0.000000000 0.000000000 0.213487423 0.000000000
0.000000000 0.000000000 9.646296930 0.000000000 0.000000000 0.103666724
length of vectors
7.921859030 4.684116680 9.646296930 0.126232996 0.213487423 0.103666724
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.06311650 0.00000000 0.00000000 0.083
0.00000000 0.07116247 0.00000000 0.167
0.06311650 0.07116247 0.00000000 0.167
0.00000000 0.00000000 0.05183336 0.083
0.06311650 0.00000000 0.05183336 0.083
0.00000000 0.07116247 0.05183336 0.167
0.06311650 0.07116247 0.05183336 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.50000000 0.00000000 0.00000000 0.083
0.00000000 0.33333333 0.00000000 0.167
0.50000000 0.33333333 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.50000000 0.00000000 0.50000000 0.083
0.00000000 0.33333333 0.50000000 0.167
0.50000000 0.33333333 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.23514016 0.25000000 0.58500752
0.73514016 0.25000000 0.91499248
0.76485984 0.75000000 0.41499248
0.26485984 0.75000000 0.08500752
0.01138142 0.25000000 0.34084165
0.51138142 0.25000000 0.15915835
0.98861858 0.75000000 0.65915835
0.48861858 0.75000000 0.84084165
0.14171279 0.25000000 0.91369099
0.64171279 0.25000000 0.58630901
0.85828721 0.75000000 0.08630901
0.35828721 0.75000000 0.41369099
position of ions in cartesian coordinates (Angst):
1.86274720 1.17102917 5.64315624
5.82367671 1.17102917 8.82628915
6.05911183 3.51308751 4.00314069
2.09818232 3.51308751 0.82000778
0.09016200 1.17102917 3.28785976
4.05109152 1.17102917 1.53528870
7.83169703 3.51308751 6.35843717
3.87076751 3.51308751 8.11100823
1.12262875 1.17102917 8.81373459
5.08355826 1.17102917 5.65571080
6.79923028 3.51308751 0.83256234
2.83830077 3.51308751 3.99058613
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2981
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 2956
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 2994
k-point 4 : 0.5000 0.3333 0.0000 plane waves: 3008
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 2952
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 2972
k-point 7 : 0.0000 0.3333 0.5000 plane waves: 2984
k-point 8 : 0.5000 0.3333 0.5000 plane waves: 2984
maximum and minimum number of plane-waves per node : 3008 2952
maximum number of plane-waves: 3008
maximum index in each direction:
IXMAX= 9 IYMAX= 5 IZMAX= 12
IXMIN= -10 IYMIN= -6 IZMIN= -12
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 24 to avoid them
WARNING: aliasing errors must be expected set NGZ to 50 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 42852. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 7512. kBytes
fftplans : 618. kBytes
grid : 1678. kBytes
one-center: 186. kBytes
wavefun : 2858. kBytes
INWAV: cpu time 0.0000: real time 0.0002
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 11 NGZ = 25
(NGX = 60 NGY = 36 NGZ = 72)
gives a total of 5225 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 112.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 316 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.250
Maximum number of real-space cells 3x 4x 2
Maximum number of reciprocal cells 3x 2x 4
FEWALD: cpu time 0.0010: real time 0.0010
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0064: real time 0.0075
SETDIJ: cpu time 0.0028: real time 0.0032
EDDAV: cpu time 0.1918: real time 0.1953
LOOP: cpu time 0.2018: real time 0.2072
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.8420093E+03 (-0.3378858E+04)
number of electron 112.0000000 magnetization
augmentation part 112.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.54530617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.41324789
PAW double counting = 8102.28111639 -7986.20594205
entropy T*S EENTRO = -0.01607403
eigenvalues EBANDS = 175.95382229
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 842.00929243 eV
energy without entropy = 842.02536645 energy(sigma->0) = 842.01465044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 0.2038: real time 0.2057
LOOP: cpu time 0.2034: real time 0.2050
eigenvalue-minimisations : 1250
total energy-change (2. order) :-0.7909860E+03 (-0.7655661E+03)
number of electron 112.0000000 magnetization
augmentation part 112.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.54530617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.41324789
PAW double counting = 8102.28111639 -7986.20594205
entropy T*S EENTRO = 0.00197365
eigenvalues EBANDS = -615.05023613
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.02328168 eV
energy without entropy = 51.02130803 energy(sigma->0) = 51.02262380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 0.2212: real time 0.2219
LOOP: cpu time 0.2212: real time 0.2219
eigenvalue-minimisations : 1390
total energy-change (2. order) :-0.8790307E+02 (-0.8661951E+02)
number of electron 112.0000000 magnetization
augmentation part 112.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.54530617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.41324789
PAW double counting = 8102.28111639 -7986.20594205
entropy T*S EENTRO = 0.03785958
eigenvalues EBANDS = -702.98919646
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.87979272 eV
energy without entropy = -36.91765229 energy(sigma->0) = -36.89241258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 0.2214: real time 0.2221
LOOP: cpu time 0.2219: real time 0.2226
eigenvalue-minimisations : 1250
total energy-change (2. order) :-0.2699598E+01 (-0.2693478E+01)
number of electron 112.0000000 magnetization
augmentation part 112.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.54530617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.41324789
PAW double counting = 8102.28111639 -7986.20594205
entropy T*S EENTRO = 0.03768952
eigenvalues EBANDS = -705.68862471
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.57939102 eV
energy without entropy = -39.61708054 energy(sigma->0) = -39.59195419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 0.2418: real time 0.2426
CHARGE: cpu time 0.0096: real time 0.0097
MIXING: cpu time 0.0006: real time 0.0010
LOOP: cpu time 0.2511: real time 0.2523
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1061725E+00 (-0.1061586E+00)
number of electron 111.9999437 magnetization
augmentation part 10.9202569 magnetization
Broyden mixing:
rms(total) = 0.83530E+00 rms(broyden)= 0.83503E+00
rms(prec ) = 0.10749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.54530617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 230.41324789
PAW double counting = 8102.28111639 -7986.20594205
entropy T*S EENTRO = 0.03766399
eigenvalues EBANDS = -705.79477165
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.68556349 eV
energy without entropy = -39.72322748 energy(sigma->0) = -39.69811815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0052: real time 0.0052
SETDIJ: cpu time 0.0025: real time 0.0025
EDDAV: cpu time 0.2408: real time 0.2415
CHARGE: cpu time 0.0085: real time 0.0085
MIXING: cpu time 0.0003: real time 0.0003
LOOP: cpu time 0.2572: real time 0.2581
eigenvalue-minimisations : 1570
total energy-change (2. order) : 0.1587065E+01 (-0.1963267E+00)
number of electron 111.9999439 magnetization
augmentation part 11.1479345 magnetization
Broyden mixing:
rms(total) = 0.50675E+00 rms(broyden)= 0.50666E+00
rms(prec ) = 0.57189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
1.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.20972667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.80171507
PAW double counting = 8348.28102323 -8228.53909556
entropy T*S EENTRO = 0.03831655
eigenvalues EBANDS = -709.59915970
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.09849897 eV
energy without entropy = -38.13681552 energy(sigma->0) = -38.11127116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0050
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.2326: real time 0.2333
CHARGE: cpu time 0.0090: real time 0.0091
MIXING: cpu time 0.0004: real time 0.0004
LOOP: cpu time 0.2493: real time 0.2502
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.8315462E-01 (-0.1568695E+00)
number of electron 111.9999442 magnetization
augmentation part 11.2699326 magnetization
Broyden mixing:
rms(total) = 0.18402E+00 rms(broyden)= 0.18388E+00
rms(prec ) = 0.20700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7612
1.7612 1.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2281.99505844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.64021714
PAW double counting = 8758.58162181 -8636.29991457
entropy T*S EENTRO = 0.03801238
eigenvalues EBANDS = -714.10865078
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.01534436 eV
energy without entropy = -38.05335673 energy(sigma->0) = -38.02801515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0049
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.2182: real time 0.2189
CHARGE: cpu time 0.0088: real time 0.0089
MIXING: cpu time 0.0004: real time 0.0009
LOOP: cpu time 0.2346: real time 0.2360
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.5295704E-02 (-0.2687022E-01)
number of electron 111.9999443 magnetization
augmentation part 11.1627606 magnetization
Broyden mixing:
rms(total) = 0.52088E-01 rms(broyden)= 0.52079E-01
rms(prec ) = 0.72975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
2.4167 1.3072 1.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2283.03887176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.57404792
PAW double counting = 8903.47096243 -8781.85956975
entropy T*S EENTRO = 0.03812464
eigenvalues EBANDS = -712.33376165
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.02064006 eV
energy without entropy = -38.05876470 energy(sigma->0) = -38.03334827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0050
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.2187: real time 0.2194
CHARGE: cpu time 0.0089: real time 0.0091
MIXING: cpu time 0.0004: real time 0.0004
LOOP: cpu time 0.2352: real time 0.2361
eigenvalue-minimisations : 1390
total energy-change (2. order) : 0.4674582E-02 (-0.2509469E-02)
number of electron 111.9999443 magnetization
augmentation part 11.1848193 magnetization
Broyden mixing:
rms(total) = 0.12180E-01 rms(broyden)= 0.12171E-01
rms(prec ) = 0.14216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.3862 1.2455 1.2455 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2282.53197548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.77833447
PAW double counting = 8961.67991794 -8839.72270338
entropy T*S EENTRO = 0.03803556
eigenvalues EBANDS = -713.38600270
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.01596548 eV
energy without entropy = -38.05400104 energy(sigma->0) = -38.02864400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0050
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.2006: real time 0.2012
CHARGE: cpu time 0.0086: real time 0.0087
MIXING: cpu time 0.0004: real time 0.0004
LOOP: cpu time 0.2168: real time 0.2176
eigenvalue-minimisations : 1250
total energy-change (2. order) :-0.6045342E-03 (-0.3884396E-03)
number of electron 111.9999443 magnetization
augmentation part 11.1811888 magnetization
Broyden mixing:
rms(total) = 0.87662E-02 rms(broyden)= 0.87639E-02
rms(prec ) = 0.10304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7631
2.9535 2.5090 1.2246 1.2246 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2282.39581289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.76444592
PAW double counting = 8955.33671105 -8833.49098136
entropy T*S EENTRO = 0.03804490
eigenvalues EBANDS = -713.39740573
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.01657001 eV
energy without entropy = -38.05461491 energy(sigma->0) = -38.02925164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0050
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.2139: real time 0.2145
CHARGE: cpu time 0.0087: real time 0.0088
MIXING: cpu time 0.0004: real time 0.0004
LOOP: cpu time 0.2302: real time 0.2310
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.3008036E-03 (-0.5411912E-04)
number of electron 111.9999443 magnetization
augmentation part 11.1770985 magnetization
Broyden mixing:
rms(total) = 0.30953E-02 rms(broyden)= 0.30944E-02
rms(prec ) = 0.38435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6185
2.6447 2.4118 1.4063 1.1642 1.1642 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2282.34956082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.76287788
PAW double counting = 8953.00344246 -8831.31147101
entropy T*S EENTRO = 0.03805351
eigenvalues EBANDS = -713.28864095
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.01687082 eV
energy without entropy = -38.05492432 energy(sigma->0) = -38.02955532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0050
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.1958: real time 0.1964
CHARGE: cpu time 0.0086: real time 0.0087
MIXING: cpu time 0.0004: real time 0.0004
LOOP: cpu time 0.2121: real time 0.2129
eigenvalue-minimisations : 1190
total energy-change (2. order) : 0.1501849E-04 (-0.6276676E-05)
number of electron 111.9999443 magnetization
augmentation part 11.1784861 magnetization
Broyden mixing:
rms(total) = 0.12069E-02 rms(broyden)= 0.12067E-02
rms(prec ) = 0.12924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
2.9833 2.5717 2.1881 1.1327 1.1327 1.1381 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2282.41324009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.76873377
PAW double counting = 8953.21484452 -8831.49996589
entropy T*S EENTRO = 0.03804742
eigenvalues EBANDS = -713.25370364
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.01685580 eV
energy without entropy = -38.05490322 energy(sigma->0) = -38.02953827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0049: real time 0.0050
SETDIJ: cpu time 0.0023: real time 0.0023
EDDAV: cpu time 0.1569: real time 0.1574
LOOP: cpu time 0.1645: real time 0.1651
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2723369E-05 (-0.1255293E-05)
number of electron 111.9999443 magnetization
augmentation part 11.1784861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 309.87015241
Ewald energy TEWEN = -7300.40422771
-Hartree energ DENC = -2282.47041128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.76968869
PAW double counting = 8952.93450073 -8831.22211205
entropy T*S EENTRO = 0.03804429
eigenvalues EBANDS = -713.19499702
atomic energy EATOM = 9593.66250341
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.01685852 eV
energy without entropy = -38.05490281 energy(sigma->0) = -38.02953995
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1541 1.0178
(the norm of the test charge is 1.0000)
1 -93.9863 2 -93.9863 3 -93.9863 4 -93.9863 5 -61.9178
6 -61.9178 7 -61.9178 8 -61.9178 9 -61.9260 10 -61.9260
11 -61.9260 12 -61.9260
E-fermi : 2.3453 XC(G=0): -9.0317 alpha+bet : -8.8366
val. band max: 2.2800999110 @ k = 0.0000 0.3333 0.0000
cond. band min: 5.4284128557 @ k = 0.5000 0.0000 0.5000
fundamental gap: 3.1483129447
Fermi energy: 2.3452757088
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -13.4952 2.00000
2 -13.4897 2.00000
3 -13.4489 2.00000
4 -13.4460 2.00000
5 -13.4453 2.00000
6 -13.4315 2.00000
7 -13.4268 2.00000
8 -13.4243 2.00000
9 -13.4241 2.00000
10 -13.4229 2.00000
11 -13.4223 2.00000
12 -13.4196 2.00000
13 -13.4191 2.00000
14 -13.4187 2.00000
15 -13.4184 2.00000
16 -13.4112 2.00000
17 -13.4086 2.00000
18 -13.4081 2.00000
19 -13.4026 2.00000
20 -13.4013 2.00000
21 -11.8083 2.00000
22 -11.3872 2.00000
23 -11.1931 2.00000
24 -11.1819 2.00000
25 -10.9643 2.00000
26 -10.8611 2.00000
27 -10.8467 2.00000
28 -10.6869 2.00000
29 -4.9585 2.00000
30 -4.7070 2.00000
31 -4.4417 2.00000
32 -3.6683 2.00000
33 -0.6562 2.00000
34 -0.6407 2.00000
35 -0.6083 2.00000
36 -0.1169 2.00000
37 -0.0393 2.00000
38 0.0930 2.00000
39 0.4931 2.00000
40 0.5614 2.00000
41 0.6635 2.00000
42 0.7315 2.00000
43 0.7440 2.00000
44 0.9793 2.00000
45 1.0151 2.00000
46 1.1727 2.00000
47 1.3219 2.00000
48 1.3415 2.00000
49 1.3582 2.00000
50 1.4316 2.00000
51 1.4641 2.00000
52 1.5223 2.00000
53 1.5431 2.00000
54 1.8003 2.00080
55 1.9123 2.00906
56 2.0449 2.05511
57 5.6994 -0.00000
58 5.9552 -0.00000
59 5.9930 -0.00000
60 6.1304 -0.00000
61 6.2349 -0.00000
62 6.3808 0.00000
63 6.4776 0.00000
64 6.4952 0.00000
65 6.5872 0.00000
66 7.1625 0.00000
67 7.3922 0.00000
68 7.6386 0.00000
69 9.0893 0.00000
70 10.1834 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -13.4899 2.00000
2 -13.4899 2.00000
3 -13.4634 2.00000
4 -13.4634 2.00000
5 -13.4248 2.00000
6 -13.4248 2.00000
7 -13.4247 2.00000
8 -13.4247 2.00000
9 -13.4239 2.00000
10 -13.4239 2.00000
11 -13.4205 2.00000
12 -13.4205 2.00000
13 -13.4198 2.00000
14 -13.4198 2.00000
15 -13.4097 2.00000
16 -13.4097 2.00000
17 -13.4095 2.00000
18 -13.4095 2.00000
19 -13.4018 2.00000
20 -13.4018 2.00000
21 -11.5759 2.00000
22 -11.5759 2.00000
23 -11.2713 2.00000
24 -11.2713 2.00000
25 -10.9258 2.00000
26 -10.9258 2.00000
27 -10.7045 2.00000
28 -10.7045 2.00000
29 -4.6913 2.00000
30 -4.6913 2.00000
31 -4.1961 2.00000
32 -4.1961 2.00000
33 -0.5131 2.00000
34 -0.5131 2.00000
35 -0.2294 2.00000
36 -0.2294 2.00000
37 -0.1674 2.00000
38 -0.1674 2.00000
39 0.3340 2.00000
40 0.3340 2.00000
41 0.4448 2.00000
42 0.4448 2.00000
43 0.5567 2.00000
44 0.5567 2.00000
45 0.9485 2.00000
46 0.9485 2.00000
47 1.4643 2.00000
48 1.4643 2.00000
49 1.6928 2.00004
50 1.6928 2.00004
51 1.8696 2.00392
52 1.8696 2.00392
53 1.9190 2.01022
54 1.9190 2.01022
55 2.0790 2.06789
56 2.0790 2.06789
57 5.4599 -0.00000
58 5.4599 -0.00000
59 5.9234 -0.00000
60 5.9234 -0.00000
61 6.3540 0.00000
62 6.3540 0.00000
63 6.4941 0.00000
64 6.4941 0.00000
65 6.8287 0.00000
66 6.8287 0.00000
67 6.9056 0.00000
68 6.9056 0.00000
69 9.7230 0.00000
70 9.7230 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -13.4899 2.00000
2 -13.4815 2.00000
3 -13.4807 2.00000
4 -13.4799 2.00000
5 -13.4670 2.00000
6 -13.4593 2.00000
7 -13.4375 2.00000
8 -13.4305 2.00000
9 -13.4217 2.00000
10 -13.4189 2.00000
11 -13.4175 2.00000
12 -13.4168 2.00000
13 -13.4109 2.00000
14 -13.4109 2.00000
15 -13.4107 2.00000
16 -13.4097 2.00000
17 -13.4097 2.00000
18 -13.4081 2.00000
19 -13.4078 2.00000
20 -13.4067 2.00000
21 -11.5051 2.00000
22 -11.2160 2.00000
23 -11.0169 2.00000
24 -11.0080 2.00000
25 -10.9901 2.00000
26 -10.9263 2.00000
27 -10.8470 2.00000
28 -10.8464 2.00000
29 -4.9824 2.00000
30 -4.8226 2.00000
31 -4.6599 2.00000
32 -4.2882 2.00000
33 -1.0927 2.00000
34 -0.9196 2.00000
35 -0.8993 2.00000
36 -0.5893 2.00000
37 -0.5324 2.00000
38 -0.3481 2.00000
39 -0.1438 2.00000
40 0.1305 2.00000
41 0.4524 2.00000
42 0.6253 2.00000
43 0.8477 2.00000
44 0.8598 2.00000
45 1.0277 2.00000
46 1.1726 2.00000
47 1.1907 2.00000
48 1.3152 2.00000
49 1.6738 2.00002
50 1.7378 2.00015
51 1.7757 2.00043
52 1.7827 2.00051
53 1.9750 2.02509
54 2.0752 2.06684
55 2.1177 2.06831
56 2.2801 1.52044
57 6.0275 -0.00000
58 6.0423 -0.00000
59 6.2807 -0.00000
60 6.2944 -0.00000
61 6.5608 0.00000
62 6.7372 0.00000
63 6.7949 0.00000
64 7.0940 0.00000
65 7.1420 0.00000
66 7.3199 0.00000
67 7.5151 0.00000
68 7.9676 0.00000
69 10.1415 0.00000
70 10.3150 0.00000
k-point 4 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -13.4875 2.00000
2 -13.4875 2.00000
3 -13.4814 2.00000
4 -13.4814 2.00000
5 -13.4563 2.00000
6 -13.4563 2.00000
7 -13.4320 2.00000
8 -13.4320 2.00000
9 -13.4208 2.00000
10 -13.4208 2.00000
11 -13.4180 2.00000
12 -13.4180 2.00000
13 -13.4145 2.00000
14 -13.4145 2.00000
15 -13.4108 2.00000
16 -13.4108 2.00000
17 -13.4086 2.00000
18 -13.4086 2.00000
19 -13.4077 2.00000
20 -13.4077 2.00000
21 -11.3253 2.00000
22 -11.3253 2.00000
23 -11.1067 2.00000
24 -11.1067 2.00000
25 -10.9459 2.00000
26 -10.9459 2.00000
27 -10.8076 2.00000
28 -10.8076 2.00000
29 -4.8524 2.00000
30 -4.8524 2.00000
31 -4.5643 2.00000
32 -4.5643 2.00000
33 -0.8352 2.00000
34 -0.8352 2.00000
35 -0.7640 2.00000
36 -0.7640 2.00000
37 -0.1577 2.00000
38 -0.1577 2.00000
39 0.1425 2.00000
40 0.1425 2.00000
41 0.4255 2.00000
42 0.4255 2.00000
43 0.8518 2.00000
44 0.8518 2.00000
45 1.0354 2.00000
46 1.0354 2.00000
47 1.3088 2.00000
48 1.3088 2.00000
49 1.4525 2.00000
50 1.4525 2.00000
51 1.6739 2.00002
52 1.6739 2.00002
53 1.6969 2.00005
54 1.6969 2.00005
55 2.1958 1.95054
56 2.1958 1.95054
57 5.6487 -0.00000
58 5.6487 -0.00000
59 6.4227 0.00000
60 6.4227 0.00000
61 6.7102 0.00000
62 6.7102 0.00000
63 7.0048 0.00000
64 7.0048 0.00000
65 7.6067 0.00000
66 7.6067 0.00000
67 7.7145 0.00000
68 7.7145 0.00000
69 10.5525 0.00000
70 10.5525 0.00000
k-point 5 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -13.4924 2.00000
2 -13.4924 2.00000
3 -13.4472 2.00000
4 -13.4472 2.00000
5 -13.4387 2.00000
6 -13.4387 2.00000
7 -13.4252 2.00000
8 -13.4252 2.00000
9 -13.4206 2.00000
10 -13.4206 2.00000
11 -13.4206 2.00000
12 -13.4206 2.00000
13 -13.4201 2.00000
14 -13.4201 2.00000
15 -13.4143 2.00000
16 -13.4143 2.00000
17 -13.4091 2.00000
18 -13.4091 2.00000
19 -13.4018 2.00000
20 -13.4018 2.00000
21 -11.6597 2.00000
22 -11.6597 2.00000
23 -11.0953 2.00000
24 -11.0953 2.00000
25 -10.9726 2.00000
26 -10.9726 2.00000
27 -10.7366 2.00000
28 -10.7366 2.00000
29 -4.8751 2.00000
30 -4.8751 2.00000
31 -4.0287 2.00000
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33 -0.7497 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.0086: real time 0.0088
FORLOC: cpu time 0.0007: real time 0.0007
FORNL : cpu time 0.1653: real time 0.1657
STRESS: cpu time 0.2284: real time 0.2289
FORCOR: cpu time 0.0059: real time 0.0066
FORHAR: cpu time 0.0016: real time 0.0016
MIXING: cpu time 0.0005: real time 0.0005
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 309.87015 309.87015 309.87015
Ewald -2412.83225 -2318.64269 -2568.94057 0.00000 0.00000 0.00000
Hartree 786.07220 837.08787 659.27995 -0.00000 -0.00000 -0.00000
E(xc) -476.95401 -476.73479 -476.92328 -0.00000 -0.00000 -0.00000
Local -682.67738 -825.70635 -398.95270 -0.00000 -0.00000 -0.00000
n-local 674.44554 675.53721 675.44317 -0.00003 -0.00001 0.00001
augment 442.63658 442.99804 442.66678 0.00000 0.00000 -0.00000
Kinetic 1364.13871 1360.47028 1362.22382 0.00005 0.00004 -0.00004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.6995336 4.8797272 4.6673098 0.0000000 0.0000000 0.0000000
in kB 21.0353577 21.8419136 20.8911224 0.0000000 0.0000000 0.0000000
external PRESSURE = 21.2561312 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 237.84
volume of cell : 357.94
direct lattice vectors reciprocal lattice vectors
7.921859030 0.000000000 0.000000000 0.126232996 0.000000000 0.000000000
0.000000000 4.684116680 0.000000000 0.000000000 0.213487423 0.000000000
0.000000000 0.000000000 9.646296930 0.000000000 0.000000000 0.103666724
length of vectors
7.921859030 4.684116680 9.646296930 0.126232996 0.213487423 0.103666724
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.372E+02 -.140E-11 -.511E+02 0.392E+02 0.306E-14 0.554E+02 -.197E+01 0.000E+00 -.420E+01 0.217E-03 -.882E-13 0.181E-02
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-.122E+02 0.664E-13 0.731E+02 0.124E+02 0.847E-14 -.741E+02 -.157E+00 0.132E-22 0.909E+00 -.343E-03 0.115E-13 0.121E-05
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0.119E+02 0.262E-12 0.274E+02 -.120E+02 -.854E-14 -.279E+02 0.134E+00 0.000E+00 0.442E+00 -.732E-04 0.981E-16 -.145E-04
0.119E+02 -.150E-12 -.274E+02 -.120E+02 0.942E-14 0.279E+02 0.134E+00 0.529E-22 -.442E+00 -.732E-04 -.538E-14 0.145E-04
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-----------------------------------------------------------------------------------------------
-.272E-12 -.830E-11 -.291E-09 0.568E-13 -.159E-13 0.000E+00 0.444E-15 0.430E-22 0.555E-16 0.123E-12 -.267E-12 0.765E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.86275 1.17103 5.64316 0.041040 0.000000 0.088325
5.82368 1.17103 8.82629 0.041040 0.000000 -0.088325
6.05911 3.51309 4.00314 -0.041040 -0.000000 -0.088325
2.09818 3.51309 0.82001 -0.041040 -0.000000 0.088325
0.09016 1.17103 3.28786 0.030567 -0.000000 -0.105552
4.05109 1.17103 1.53529 0.030567 -0.000000 0.105552
7.83170 3.51309 6.35844 -0.030567 -0.000000 0.105552
3.87077 3.51309 8.11101 -0.030567 -0.000000 -0.105552
1.12263 1.17103 8.81373 -0.006912 -0.000000 -0.025323
5.08356 1.17103 5.65571 -0.006912 -0.000000 0.025323
6.79923 3.51309 0.83256 0.006912 -0.000000 0.025323
2.83830 3.51309 3.99059 0.006912 -0.000000 -0.025323
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.0168585202 eV
energy without entropy= -38.0549028111 energy(sigma->0) = -38.02953995
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0075: real time 0.0075
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 3.3222: real time 3.3420
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 14.9 %
volume of typ 2: 13.9 %
total charge
# of ion s p d tot
------------------------------------------
1 1.438 0.416 9.779 11.633
2 1.438 0.416 9.779 11.633
3 1.438 0.416 9.779 11.633
4 1.438 0.416 9.779 11.633
5 1.444 2.833 0.008 4.285
6 1.444 2.833 0.008 4.285
7 1.444 2.833 0.008 4.285
8 1.444 2.833 0.008 4.285
9 1.445 2.837 0.009 4.291
10 1.445 2.837 0.009 4.291
11 1.445 2.837 0.009 4.291
12 1.445 2.837 0.009 4.291
--------------------------------------------------
tot 17.31 24.35 39.18 80.84
total amount of memory used by VASP MPI-rank0 42852. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 7512. kBytes
fftplans : 618. kBytes
grid : 1678. kBytes
one-center: 186. kBytes
wavefun : 2858. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3.755
User time (sec): 3.674
System time (sec): 0.081
Elapsed time (sec): 4.190
Maximum memory used (kb): 128680.
Average memory used (kb): N/A
Minor page faults: 12706
Major page faults: 345
Voluntary context switches: 1431