vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.22 07:51:34
running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 1 cores, 15 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (SiO2)2 test CPU*15
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
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 = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
NPAR = 15
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: (SiO2)2 test CPU*15
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 4 1.75 5 1.75 4 1.75 5 1.75 3 1.81 6 1.81
2 0.500 0.500 0.500- 3 1.75 6 1.75 3 1.75 6 1.75 5 1.81 4 1.81
3 0.307 0.307 0.000- 2 1.75 2 1.75 1 1.81
4 0.807 0.193 0.500- 1 1.75 1 1.75 2 1.81
5 0.193 0.807 0.500- 1 1.75 1 1.75 2 1.81
6 0.693 0.693 0.000- 2 1.75 2 1.75 1 1.81
LATTYP: Found a simple tetragonal cell.
ALAT = 4.1738000000
C/A-ratio = 0.6388183430
Lattice vectors:
A1 = ( 4.1738000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.1738000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 2.6663000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2h.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2h.
The point group associated with its full space group is D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 8 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 46.4486
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.306700000 0.306700000 0.000000000
0.806700000 0.193300000 0.500000000
0.193300000 0.806700000 0.500000000
0.693300000 0.693300000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 4 5
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.059897456 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 0.075010314 0.000000000 0.000000000 0.200000000
Length of vectors
0.059897456 0.059897456 0.075010314
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 4.000000
0.500000 0.000000 0.000000 2.000000
0.250000 0.250000 0.000000 4.000000
0.500000 0.250000 0.000000 4.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.200000 2.000000
0.250000 0.000000 0.200000 8.000000
0.500000 0.000000 0.200000 4.000000
0.250000 0.250000 0.200000 8.000000
0.500000 0.250000 0.200000 8.000000
0.500000 0.500000 0.200000 2.000000
0.000000 0.000000 0.400000 2.000000
0.250000 0.000000 0.400000 8.000000
0.500000 0.000000 0.400000 4.000000
0.250000 0.250000 0.400000 8.000000
0.500000 0.250000 0.400000 8.000000
0.500000 0.500000 0.400000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.059897 0.000000 0.000000 4.000000
0.119795 0.000000 0.000000 2.000000
0.059897 0.059897 0.000000 4.000000
0.119795 0.059897 0.000000 4.000000
0.119795 0.119795 0.000000 1.000000
0.000000 0.000000 0.075010 2.000000
0.059897 0.000000 0.075010 8.000000
0.119795 0.000000 0.075010 4.000000
0.059897 0.059897 0.075010 8.000000
0.119795 0.059897 0.075010 8.000000
0.119795 0.119795 0.075010 2.000000
0.000000 0.000000 0.150021 2.000000
0.059897 0.000000 0.150021 8.000000
0.119795 0.000000 0.150021 4.000000
0.059897 0.059897 0.150021 8.000000
0.119795 0.059897 0.150021 8.000000
0.119795 0.119795 0.150021 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 30
number of dos NEDOS = 301 number of ions NIONS = 6
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 5600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 20 NGY = 20 NGZ = 14
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 28
support grid NGXF= 40 NGYF= 40 NGZF= 28
ions per type = 2 4
NGX,Y,Z is equivalent to a cutoff of 7.97, 7.97, 8.73 a.u.
NGXF,Y,Z is equivalent to a cutoff of 15.93, 15.93, 17.46 a.u.
SYSTEM = (SiO2)2 test CPU*15
POSCAR = (SiO2)2 test CPU*15
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.81 6.81 4.35*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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 = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.398E-27a.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 = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 32.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.83E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 7.74 52.24
Fermi-wavevector in a.u.,A,eV,Ry = 1.445886 2.732328 28.444155 2.090586
Thomas-Fermi vector in A = 2.564017
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), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 : 400.00
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.05989746 0.00000000 0.00000000 0.050
0.11979491 0.00000000 0.00000000 0.025
0.05989746 0.05989746 0.00000000 0.050
0.11979491 0.05989746 0.00000000 0.050
0.11979491 0.11979491 0.00000000 0.013
0.00000000 0.00000000 0.07501031 0.025
0.05989746 0.00000000 0.07501031 0.100
0.11979491 0.00000000 0.07501031 0.050
0.05989746 0.05989746 0.07501031 0.100
0.11979491 0.05989746 0.07501031 0.100
0.11979491 0.11979491 0.07501031 0.025
0.00000000 0.00000000 0.15002063 0.025
0.05989746 0.00000000 0.15002063 0.100
0.11979491 0.00000000 0.15002063 0.050
0.05989746 0.05989746 0.15002063 0.100
0.11979491 0.05989746 0.15002063 0.100
0.11979491 0.11979491 0.15002063 0.025
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.25000000 0.00000000 0.00000000 0.050
0.50000000 0.00000000 0.00000000 0.025
0.25000000 0.25000000 0.00000000 0.050
0.50000000 0.25000000 0.00000000 0.050
0.50000000 0.50000000 0.00000000 0.013
0.00000000 0.00000000 0.20000000 0.025
0.25000000 0.00000000 0.20000000 0.100
0.50000000 0.00000000 0.20000000 0.050
0.25000000 0.25000000 0.20000000 0.100
0.50000000 0.25000000 0.20000000 0.100
0.50000000 0.50000000 0.20000000 0.025
0.00000000 0.00000000 0.40000000 0.025
0.25000000 0.00000000 0.40000000 0.100
0.50000000 0.00000000 0.40000000 0.050
0.25000000 0.25000000 0.40000000 0.100
0.50000000 0.25000000 0.40000000 0.100
0.50000000 0.50000000 0.40000000 0.025
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.30670000 0.30670000 0.00000000
0.80670000 0.19330000 0.50000000
0.19330000 0.80670000 0.50000000
0.69330000 0.69330000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
2.08690000 2.08690000 1.33315000
1.28010446 1.28010446 0.00000000
3.36700446 0.80679554 1.33315000
0.80679554 3.36700446 1.33315000
2.89369554 2.89369554 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 825
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 846
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 858
k-point 4 : 0.2500 0.2500 0.0000 plane waves: 848
k-point 5 : 0.5000 0.2500 0.0000 plane waves: 852
k-point 6 : 0.5000 0.5000 0.0000 plane waves: 868
k-point 7 : 0.0000 0.0000 0.2000 plane waves: 853
k-point 8 : 0.2500 0.0000 0.2000 plane waves: 844
k-point 9 : 0.5000 0.0000 0.2000 plane waves: 832
k-point 10 : 0.2500 0.2500 0.2000 plane waves: 842
k-point 11 : 0.5000 0.2500 0.2000 plane waves: 846
k-point 12 : 0.5000 0.5000 0.2000 plane waves: 868
k-point 13 : 0.0000 0.0000 0.4000 plane waves: 860
k-point 14 : 0.2500 0.0000 0.4000 plane waves: 837
k-point 15 : 0.5000 0.0000 0.4000 plane waves: 838
k-point 16 : 0.2500 0.2500 0.4000 plane waves: 833
k-point 17 : 0.5000 0.2500 0.4000 plane waves: 846
k-point 18 : 0.5000 0.5000 0.4000 plane waves: 828
maximum and minimum number of plane-waves per node : 868 825
maximum number of plane-waves: 868
maximum index in each direction:
IXMAX= 6 IYMAX= 6 IZMAX= 4
IXMIN= -7 IYMIN= -7 IZMIN= -4
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 28 to avoid them
WARNING: aliasing errors must be expected set NGY to 28 to avoid them
WARNING: aliasing errors must be expected set NGZ to 18 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 33210. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2088. kBytes
fftplans : 141. kBytes
grid : 428. kBytes
one-center: 18. kBytes
wavefun : 535. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 13 NGZ = 9
(NGX = 40 NGY = 40 NGZ = 28)
gives a total of 1521 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 32.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 315 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.493
Maximum number of real-space cells 2x 2x 4
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) : 0.6659206E+02 (-0.1510983E+04)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.61995004
PAW double counting = 1562.44550679 -1534.45362580
entropy T*S EENTRO = -0.00272425
eigenvalues EBANDS = 45.61260843
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.59205593 eV
energy without entropy = 66.59478017 energy(sigma->0) = 66.59296401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1149062E+03 (-0.1116060E+03)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.61995004
PAW double counting = 1562.44550679 -1534.45362580
entropy T*S EENTRO = 0.00021277
eigenvalues EBANDS = -69.29654295
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.31415844 eV
energy without entropy = -48.31437121 energy(sigma->0) = -48.31422936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.2542137E+01 (-0.2540943E+01)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.61995004
PAW double counting = 1562.44550679 -1534.45362580
entropy T*S EENTRO = 0.00017206
eigenvalues EBANDS = -71.83863917
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.85629537 eV
energy without entropy = -50.85646743 energy(sigma->0) = -50.85635272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1485
total energy-change (2. order) :-0.9107009E-02 (-0.9106628E-02)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.61995004
PAW double counting = 1562.44550679 -1534.45362580
entropy T*S EENTRO = 0.00017179
eigenvalues EBANDS = -71.84774592
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.86540238 eV
energy without entropy = -50.86557418 energy(sigma->0) = -50.86545965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.4675825E-04 (-0.4675858E-04)
number of electron 31.9999977 magnetization
augmentation part 2.8782657 magnetization
Broyden mixing:
rms(total) = 0.17495E+01 rms(broyden)= 0.17485E+01
rms(prec ) = 0.31383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.61995004
PAW double counting = 1562.44550679 -1534.45362580
entropy T*S EENTRO = 0.00017179
eigenvalues EBANDS = -71.84779268
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.86544914 eV
energy without entropy = -50.86562093 energy(sigma->0) = -50.86550640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4572196E+01 (-0.8825926E+00)
number of electron 31.9999979 magnetization
augmentation part 2.4253702 magnetization
Broyden mixing:
rms(total) = 0.79914E+00 rms(broyden)= 0.79879E+00
rms(prec ) = 0.95522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
1.2183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -426.71631183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.39737706
PAW double counting = 2522.62400938 -2495.71935659
entropy T*S EENTRO = 0.00014731
eigenvalues EBANDS = -18.15220095
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.29325342 eV
energy without entropy = -46.29340073 energy(sigma->0) = -46.29330253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.8825063E-02 (-0.5084377E-01)
number of electron 31.9999979 magnetization
augmentation part 2.3677356 magnetization
Broyden mixing:
rms(total) = 0.29851E+00 rms(broyden)= 0.29842E+00
rms(prec ) = 0.40793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
1.2940 1.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -434.09282958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.02843297
PAW double counting = 3548.10534717 -3521.28874608
entropy T*S EENTRO = 0.00014667
eigenvalues EBANDS = -11.32751183
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.30207849 eV
energy without entropy = -46.30222516 energy(sigma->0) = -46.30212738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1351498E-01 (-0.1519110E-02)
number of electron 31.9999979 magnetization
augmentation part 2.3770356 magnetization
Broyden mixing:
rms(total) = 0.10201E+00 rms(broyden)= 0.10201E+00
rms(prec ) = 0.15399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
1.1118 1.1118 2.5534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -435.08959562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.18556375
PAW double counting = 4059.90590325 -4033.07465598
entropy T*S EENTRO = 0.00014682
eigenvalues EBANDS = -10.51603787
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.31559346 eV
energy without entropy = -46.31574028 energy(sigma->0) = -46.31564240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) :-0.6049396E-02 (-0.7293777E-03)
number of electron 31.9999979 magnetization
augmentation part 2.3732176 magnetization
Broyden mixing:
rms(total) = 0.28023E-01 rms(broyden)= 0.28021E-01
rms(prec ) = 0.29606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
1.0613 1.0613 2.5251 2.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -437.17011028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.39567831
PAW double counting = 4351.40362512 -4324.59482259
entropy T*S EENTRO = 0.00014679
eigenvalues EBANDS = -8.62924240
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.32164286 eV
energy without entropy = -46.32178965 energy(sigma->0) = -46.32169179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.2359791E-03 (-0.3329920E-04)
number of electron 31.9999979 magnetization
augmentation part 2.3725409 magnetization
Broyden mixing:
rms(total) = 0.54094E-02 rms(broyden)= 0.54074E-02
rms(prec ) = 0.70783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
2.6733 2.4324 1.0760 1.0760 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -437.36358762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.41029261
PAW double counting = 4273.86059051 -4247.05637806
entropy T*S EENTRO = 0.00014679
eigenvalues EBANDS = -8.44602525
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.32187884 eV
energy without entropy = -46.32202563 energy(sigma->0) = -46.32192777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.6729843E-05 (-0.2763301E-05)
number of electron 31.9999979 magnetization
augmentation part 2.3725409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -437.30931485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.40668876
PAW double counting = 4259.31716366 -4232.51109409
entropy T*S EENTRO = 0.00014680
eigenvalues EBANDS = -8.49855803
atomic energy EATOM = 1935.18427660
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.32188557 eV
energy without entropy = -46.32203237 energy(sigma->0) = -46.32193450
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -81.1389 2 -81.1389 3 -66.7886 4 -66.7886 5 -66.7886
6 -66.7886
E-fermi : 8.4493 XC(G=0): -12.2804 alpha+bet :-16.7761
Fermi energy: 8.4493471757
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -10.6814 2.00000
3 -10.6814 2.00000
4 -10.4915 2.00000
5 -2.5936 2.00000
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13 5.7005 2.00000
14 7.4024 2.00000
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29 26.3333 0.00000
30 26.3571 0.00000
k-point 2 : 0.2500 0.0000 0.0000
band No. band energies occupation
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2 -11.8095 2.00000
3 -10.5248 2.00000
4 -10.0235 2.00000
5 -2.1748 2.00000
6 0.5070 2.00000
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12 5.2351 2.00000
13 5.7459 2.00000
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15 7.2933 2.00000
16 7.8115 2.00006
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30 26.8215 0.00000
k-point 3 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -13.1031 2.00000
2 -13.1031 2.00000
3 -10.1726 2.00000
4 -10.1726 2.00000
5 -1.0717 2.00000
6 -1.0717 2.00000
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8 3.7111 2.00000
9 3.7300 2.00000
10 3.7300 2.00000
11 4.3937 2.00000
12 4.3937 2.00000
13 5.5419 2.00000
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15 7.1933 2.00000
16 7.1933 2.00000
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25 23.2957 0.00000
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27 23.5013 0.00000
28 23.5013 0.00000
29 27.9262 0.00000
30 27.9262 0.00000
k-point 4 : 0.2500 0.2500 0.0000
band No. band energies occupation
1 -13.7152 2.00000
2 -11.9859 2.00000
3 -10.8706 2.00000
4 -10.0863 2.00000
5 -1.6444 2.00000
6 0.6273 2.00000
7 1.8595 2.00000
8 3.2995 2.00000
9 3.5174 2.00000
10 4.2852 2.00000
11 4.5372 2.00000
12 5.0336 2.00000
13 5.6512 2.00000
14 5.7644 2.00000
15 6.8248 2.00000
16 7.4703 2.00000
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18 15.9334 0.00000
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22 21.0373 0.00000
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24 21.4532 0.00000
25 23.5805 0.00000
26 23.7380 0.00000
27 23.7692 0.00000
28 24.7634 0.00000
29 25.6787 0.00000
30 26.2207 0.00000
k-point 5 : 0.5000 0.2500 0.0000
band No. band energies occupation
1 -12.8908 2.00000
2 -12.8908 2.00000
3 -10.5739 2.00000
4 -10.5739 2.00000
5 -0.4496 2.00000
6 -0.4496 2.00000
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8 3.1081 2.00000
9 3.9062 2.00000
10 3.9062 2.00000
11 4.8417 2.00000
12 4.8417 2.00000
13 5.3022 2.00000
14 5.3022 2.00000
15 6.7960 2.00000
16 6.7960 2.00000
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21 20.1824 0.00000
22 20.1824 0.00000
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24 22.3844 0.00000
25 22.6354 0.00000
26 22.6354 0.00000
27 23.6281 0.00000
28 23.6281 0.00000
29 27.1050 0.00000
30 27.1051 0.00000
k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -12.5929 2.00000
2 -12.5929 2.00000
3 -11.0485 2.00000
4 -11.0485 2.00000
5 0.3893 2.00000
6 0.3893 2.00000
7 2.3434 2.00000
8 2.3434 2.00000
9 4.1719 2.00000
10 4.1719 2.00000
11 4.9694 2.00000
12 4.9694 2.00000
13 5.6208 2.00000
14 5.6208 2.00000
15 5.9892 2.00000
16 5.9892 2.00000
17 15.6969 0.00000
18 15.6969 0.00000
19 18.3565 0.00000
20 18.3565 0.00000
21 21.4757 0.00000
22 21.4757 0.00000
23 21.9765 0.00000
24 21.9765 0.00000
25 22.9567 0.00000
26 22.9567 0.00000
27 23.0377 0.00000
28 23.0377 0.00000
29 26.0143 0.00000
30 26.0143 0.00000
k-point 7 : 0.0000 0.0000 0.2000
band No. band energies occupation
1 -13.8206 2.00000
2 -10.4707 2.00000
3 -10.4281 2.00000
4 -10.4281 2.00000
5 -2.4313 2.00000
6 1.7099 2.00000
7 2.2611 2.00000
8 2.2639 2.00000
9 2.2639 2.00000
10 2.5908 2.00000
11 3.5873 2.00000
12 3.5873 2.00000
13 4.2713 2.00000
14 6.9871 2.00000
15 6.9871 2.00000
16 7.7775 2.00002
17 15.4255 0.00000
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20 18.8036 0.00000
21 18.8036 0.00000
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24 22.3898 0.00000
25 22.9182 0.00000
26 23.0917 0.00000
27 23.6305 0.00000
28 24.2354 0.00000
29 24.2354 0.00000
30 25.4745 0.00000
k-point 8 : 0.2500 0.0000 0.2000
band No. band energies occupation
1 -13.5130 2.00000
2 -11.4869 2.00000
3 -10.3076 2.00000
4 -9.9857 2.00000
5 -1.8819 2.00000
6 0.7925 2.00000
7 1.0438 2.00000
8 2.2305 2.00000
9 2.7388 2.00000
10 3.7279 2.00000
11 3.8581 2.00000
12 4.1033 2.00000
13 4.4535 2.00000
14 6.5210 2.00000
15 6.8533 2.00000
16 7.5884 2.00000
17 15.9036 0.00000
18 17.6585 0.00000
19 18.7225 0.00000
20 18.7827 0.00000
21 19.1939 0.00000
22 21.0176 0.00000
23 21.0872 0.00000
24 21.6378 0.00000
25 22.7861 0.00000
26 22.8273 0.00000
27 23.3658 0.00000
28 24.6262 0.00000
29 24.8684 0.00000
30 26.9570 0.00000
k-point 9 : 0.5000 0.0000 0.2000
band No. band energies occupation
1 -12.6581 2.00000
2 -12.6581 2.00000
3 -10.0569 2.00000
4 -10.0569 2.00000
5 -0.6577 2.00000
6 -0.6577 2.00000
7 1.2331 2.00000
8 1.2331 2.00000
9 3.4055 2.00000
10 3.4055 2.00000
11 4.8878 2.00000
12 4.8878 2.00000
13 5.2759 2.00000
14 5.2759 2.00000
15 6.9409 2.00000
16 6.9409 2.00000
17 17.2049 0.00000
18 17.2049 0.00000
19 19.1185 0.00000
20 19.1185 0.00000
21 19.5186 0.00000
22 19.5186 0.00000
23 20.9131 0.00000
24 20.9131 0.00000
25 22.4631 0.00000
26 22.4631 0.00000
27 24.1931 0.00000
28 24.1931 0.00000
29 26.5894 0.00000
30 26.5894 0.00000
k-point 10 : 0.2500 0.2500 0.2000
band No. band energies occupation
1 -13.2282 2.00000
2 -11.6593 2.00000
3 -10.5954 2.00000
4 -10.0117 2.00000
5 -1.4081 2.00000
6 -0.0081 2.00000
7 1.8838 2.00000
8 2.0949 2.00000
9 2.8497 2.00000
10 3.1423 2.00000
11 3.8400 2.00000
12 4.3897 2.00000
13 5.0714 2.00000
14 6.2672 2.00000
15 6.7079 2.00000
16 7.4613 2.00000
17 16.0748 0.00000
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20 19.5510 0.00000
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22 20.7861 0.00000
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24 21.6890 0.00000
25 22.5274 0.00000
26 22.5655 0.00000
27 23.5305 0.00000
28 24.3192 0.00000
29 24.9678 0.00000
30 26.4601 0.00000
k-point 11 : 0.5000 0.2500 0.2000
band No. band energies occupation
1 -12.4687 2.00000
2 -12.4687 2.00000
3 -10.3754 2.00000
4 -10.3754 2.00000
5 -0.5839 2.00000
6 -0.5839 2.00000
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10 2.9724 2.00000
11 4.6069 2.00000
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13 5.5477 2.00000
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15 6.8957 2.00000
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25 22.7973 0.00000
26 22.7973 0.00000
27 23.5945 0.00000
28 23.5945 0.00000
29 25.7554 0.00000
30 25.7554 0.00000
k-point 12 : 0.5000 0.5000 0.2000
band No. band energies occupation
1 -12.2111 2.00000
2 -12.2111 2.00000
3 -10.7571 2.00000
4 -10.7571 2.00000
5 -0.4610 2.00000
6 -0.4610 2.00000
7 2.1116 2.00000
8 2.1116 2.00000
9 3.3714 2.00000
10 3.3714 2.00000
11 3.6700 2.00000
12 3.6700 2.00000
13 6.2239 2.00000
14 6.2239 2.00000
15 6.4648 2.00000
16 6.4648 2.00000
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24 21.5030 0.00000
25 22.2725 0.00000
26 22.2725 0.00000
27 24.5773 0.00000
28 24.5773 0.00000
29 24.7590 0.00000
30 24.7590 0.00000
k-point 13 : 0.0000 0.0000 0.4000
band No. band energies occupation
1 -12.4487 2.00000
2 -10.9946 2.00000
3 -9.9603 2.00000
4 -9.9603 2.00000
5 -1.9874 2.00000
6 -0.2368 2.00000
7 1.4187 2.00000
8 1.6170 2.00000
9 1.6170 2.00000
10 2.6834 2.00000
11 3.3413 2.00000
12 3.3413 2.00000
13 4.1732 2.00000
14 5.8926 2.00000
15 5.8926 2.00000
16 6.2220 2.00000
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18 18.3031 0.00000
19 19.8310 0.00000
20 20.9668 0.00000
21 20.9668 0.00000
22 21.7882 0.00000
23 21.8619 0.00000
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25 22.0008 0.00000
26 22.4113 0.00000
27 23.4481 0.00000
28 23.4481 0.00000
29 23.5568 0.00000
30 24.7830 0.00000
k-point 14 : 0.2500 0.0000 0.4000
band No. band energies occupation
1 -12.2209 2.00000
2 -11.1299 2.00000
3 -10.0684 2.00000
4 -9.9909 2.00000
5 -1.6260 2.00000
6 -0.5433 2.00000
7 0.5354 2.00000
8 1.2711 2.00000
9 1.6374 2.00000
10 1.9093 2.00000
11 4.0364 2.00000
12 4.3581 2.00000
13 4.7880 2.00000
14 5.9060 2.00000
15 6.0422 2.00000
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25 22.4483 0.00000
26 22.9311 0.00000
27 23.5961 0.00000
28 23.6128 0.00000
29 24.3269 0.00000
30 25.8486 0.00000
k-point 15 : 0.5000 0.0000 0.4000
band No. band energies occupation
1 -11.6545 2.00000
2 -11.6545 2.00000
3 -10.0749 2.00000
4 -10.0749 2.00000
5 -0.8897 2.00000
6 -0.8897 2.00000
7 0.0906 2.00000
8 0.0906 2.00000
9 1.8300 2.00000
10 1.8300 2.00000
11 4.4767 2.00000
12 4.4767 2.00000
13 5.8328 2.00000
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15 6.5775 2.00000
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25 22.6295 0.00000
26 22.6295 0.00000
27 24.1601 0.00000
28 24.1601 0.00000
29 26.0409 0.00000
30 26.0409 0.00000
k-point 16 : 0.2500 0.2500 0.4000
band No. band energies occupation
1 -12.0262 2.00000
2 -11.2044 2.00000
3 -10.0874 2.00000
4 -10.0849 2.00000
5 -1.9508 2.00000
6 -0.8448 2.00000
7 0.5847 2.00000
8 0.8809 2.00000
9 1.2830 2.00000
10 3.0380 2.00000
11 3.4625 2.00000
12 5.0819 2.00000
13 5.3244 2.00000
14 5.9437 2.00000
15 6.1276 2.00000
16 6.7672 2.00000
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25 22.8400 0.00000
26 23.3231 0.00000
27 23.7589 0.00000
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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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25.222 35.193 -0.000 0.000 -0.000 -0.000 0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 75.41615 75.41615 75.41615
Ewald -626.83167 -626.83167 -486.66595 0.00000 -0.00000 -0.00000
Hartree 143.12777 143.12777 151.04865 -0.00000 -0.00000 -0.00000
E(xc) -150.82497 -150.82497 -150.79273 -0.00000 -0.00000 -0.00000
Local -33.17965 -33.17965 -155.63027 -0.00000 0.00000 -0.00000
n-local -44.07300 -44.43185 -35.99356 0.18566 0.25331 0.20584
augment 19.22001 19.22001 17.19298 -0.00000 0.00000 -0.00000
Kinetic 619.05264 617.48910 586.82644 -0.55018 -1.66459 -1.76830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.9460820 0.9460820 1.4017142 -0.0000000 0.0000000 0.0000000
in kB 32.6337585 32.6337585 48.3501429 -0.0000000 0.0000000 0.0000000
external PRESSURE = 37.8725533 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.461E-14 0.166E-14 -.403E-13 0.782E-13 0.497E-13 0.712E-15 0.000E+00 0.000E+00 0.000E+00 0.898E-14 -.558E-14 0.123E-14
0.625E-12 -.214E-12 0.910E-13 0.284E-13 0.000E+00 0.905E-15 0.000E+00 0.000E+00 0.000E+00 -.848E-14 0.422E-14 0.448E-15
0.221E+02 0.221E+02 0.818E-04 -.277E+02 -.277E+02 -.983E-15 0.550E+01 0.550E+01 -.347E-17 -.976E-02 -.976E-02 -.212E-13
0.221E+02 -.221E+02 -.168E-11 -.277E+02 0.277E+02 -.416E-15 0.550E+01 -.550E+01 0.347E-17 -.976E-02 0.976E-02 -.575E-13
-.221E+02 0.221E+02 0.136E-11 0.277E+02 -.277E+02 -.546E-15 -.550E+01 0.550E+01 -.347E-17 0.976E-02 -.976E-02 0.153E-13
-.221E+02 -.221E+02 -.818E-04 0.277E+02 0.277E+02 -.545E-15 -.550E+01 -.550E+01 0.347E-17 0.976E-02 0.976E-02 -.577E-14
-----------------------------------------------------------------------------------------------
0.886E-12 0.854E-12 0.327E-11 0.000E+00 0.000E+00 -.873E-15 0.888E-15 0.888E-15 0.000E+00 -.275E-13 0.377E-13 -.675E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
2.08690 2.08690 1.33315 0.000000 0.000000 0.000000
1.28010 1.28010 0.00000 -0.171982 -0.171982 0.000000
3.36700 0.80680 1.33315 -0.171982 0.171982 0.000000
0.80680 3.36700 1.33315 0.171982 -0.171982 0.000000
2.89370 2.89370 0.00000 0.171982 0.171982 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -46.3218855663 eV
energy without entropy= -46.3220323697 energy(sigma->0) = -46.32193450
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.5025457E-04 (-0.2807726E+00)
number of electron 31.9999932 magnetization
augmentation part 2.3725594 magnetization
free energy = -0.463219290911E+02 energy without entropy= -0.463220758635E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1350
total energy-change (2. order) :-0.2765803E-02 (-0.4510296E-02)
number of electron 31.9999932 magnetization
augmentation part 2.3729240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
1.1222
free energy = -0.463246948936E+02 energy without entropy= -0.463248416759E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) : 0.6752669E-03 (-0.7519903E-04)
number of electron 31.9999932 magnetization
augmentation part 2.3727255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
1.0016 2.0472
free energy = -0.463240196266E+02 energy without entropy= -0.463241664184E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) : 0.2827320E-04 (-0.3825868E-04)
number of electron 31.9999932 magnetization
augmentation part 2.3727791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
1.0663 1.9263 1.9263
free energy = -0.463239913535E+02 energy without entropy= -0.463241381508E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.2576925E-05 (-0.3308739E-05)
number of electron 31.9999932 magnetization
augmentation part 2.3727791 magnetization
free energy = -0.463239939304E+02 energy without entropy= -0.463241407269E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215
(the norm of the test charge is 1.0000)
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6 -66.7838
E-fermi : 8.4779 XC(G=0): -12.2850 alpha+bet :-16.7761
Fermi energy: 8.4778888318
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k-point 6 : 0.5000 0.5000 0.0000
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band No. band energies occupation
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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
18.079 25.223 -0.000 0.000 -0.000 -0.000 0.000 -0.000
25.223 35.194 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 4.095 -0.000 -0.000 7.631 -0.000 -0.001
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-0.000 -0.000 -0.000 -0.000 4.095 -0.001 -0.000 7.631
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 75.41615 75.41615 75.41615
Ewald -623.61187 -623.61187 -494.86183 -0.00000 0.00000 -0.00000
Hartree 142.68248 142.68248 150.48361 -0.00000 -0.00000 -0.00000
E(xc) -150.77674 -150.77674 -150.71117 0.00000 0.00000 0.00000
Local -35.55209 -35.55209 -147.58659 0.00000 0.00000 -0.00000
n-local -43.86464 -44.22536 -36.79968 0.18913 0.25898 0.21524
augment 19.18673 19.18673 17.30181 -0.00000 0.00000 -0.00000
Kinetic 618.01471 616.39648 588.09650 -0.56887 -1.75083 -1.85262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5052569 0.5052569 1.3387921 0.0000000 0.0000000 0.0000000
in kB 17.4281206 17.4281206 46.1797347 0.0000000 0.0000000 0.0000000
external PRESSURE = 27.0119919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.691E-15 -.108E-14 -.416E-13 -.426E-13 -.284E-13 -.350E-14 0.000E+00 0.000E+00 0.000E+00 0.416E-14 -.140E-13 0.570E-14
0.623E-12 -.204E-12 0.920E-13 0.142E-13 0.426E-13 -.326E-14 0.000E+00 0.000E+00 0.000E+00 -.812E-14 0.156E-13 -.533E-14
0.200E+02 0.200E+02 0.766E-04 -.252E+02 -.252E+02 0.243E-14 0.526E+01 0.526E+01 -.347E-17 0.577E-02 0.577E-02 0.267E-13
0.200E+02 -.200E+02 -.262E-12 -.252E+02 0.252E+02 0.146E-14 0.526E+01 -.526E+01 0.347E-17 0.577E-02 -.577E-02 -.660E-13
-.200E+02 0.200E+02 0.586E-12 0.252E+02 -.252E+02 0.172E-14 -.526E+01 0.526E+01 -.347E-17 -.577E-02 0.577E-02 -.247E-13
-.200E+02 -.200E+02 -.766E-04 0.252E+02 0.252E+02 0.279E-15 -.526E+01 -.526E+01 0.347E-17 -.577E-02 -.577E-02 0.626E-13
-----------------------------------------------------------------------------------------------
0.115E-11 -.260E-11 -.428E-12 0.000E+00 0.107E-13 -.873E-15 0.000E+00 0.000E+00 0.000E+00 0.785E-14 0.608E-13 -.105E-14
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000
2.08690 2.08690 1.33315 -0.000000 0.000000 0.000000
1.27181 1.27181 0.00000 0.107061 0.107061 0.000000
3.35871 0.81509 1.33315 0.107061 -0.107061 0.000000
0.81509 3.35871 1.33315 -0.107061 0.107061 0.000000
2.90199 2.90199 -0.00000 -0.107061 -0.107061 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -46.3239939304 eV
energy without entropy= -46.3241407269 energy(sigma->0) = -46.32404286
d Force = 0.2154594E-02[-0.711E-02, 0.114E-01] d Energy = 0.2108364E-02 0.462E-04
d Force = 0.1756475E+01[ 0.167E+01, 0.184E+01] d Ewald = 0.1756269E+01 0.206E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.002108 1 .order -0.002155 -0.011415 0.007106
(g-gl).g = 0.114E-01 g.g = 0.114E-01 gl.gl = 0.000E+00
g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.61278 (harmonic = 0.61633) maximal distance =0.00508413
next E = -46.325372 (d E = -0.00349)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.1067375E-02 (-0.4211621E-01)
number of electron 31.9999952 magnetization
augmentation part 2.3731828 magnetization
free energy = -0.463250587283E+02 energy without entropy= -0.463252055347E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) :-0.4215098E-03 (-0.6815914E-03)
number of electron 31.9999952 magnetization
augmentation part 2.3730755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
1.0989
free energy = -0.463254802381E+02 energy without entropy= -0.463256270397E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1008689E-03 (-0.1126544E-04)
number of electron 31.9999952 magnetization
augmentation part 2.3730546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
1.0064 2.0336
free energy = -0.463253793692E+02 energy without entropy= -0.463255261654E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.4344854E-05 (-0.5881800E-05)
number of electron 31.9999952 magnetization
augmentation part 2.3730546 magnetization
free energy = -0.463253750244E+02 energy without entropy= -0.463255218182E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -81.1509 2 -81.1509 3 -66.7856 4 -66.7856 5 -66.7856
6 -66.7856
E-fermi : 8.4670 XC(G=0): -12.2830 alpha+bet :-16.7761
Fermi energy: 8.4670160800
k-point 1 : 0.0000 0.0000 0.0000
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k-point 3 : 0.5000 0.0000 0.0000
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k-point 6 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 7 : 0.0000 0.0000 0.2000
band No. band energies occupation
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k-point 8 : 0.2500 0.0000 0.2000
band No. band energies occupation
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k-point 11 : 0.5000 0.2500 0.2000
band No. band energies occupation
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k-point 12 : 0.5000 0.5000 0.2000
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k-point 14 : 0.2500 0.0000 0.4000
band No. band energies occupation
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4 -9.9985 2.00000
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k-point 15 : 0.5000 0.0000 0.4000
band No. band energies occupation
1 -11.6255 2.00000
2 -11.6255 2.00000
3 -10.0821 2.00000
4 -10.0821 2.00000
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27 24.1532 0.00000
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29 25.9901 0.00000
30 25.9901 0.00000
k-point 16 : 0.2500 0.2500 0.4000
band No. band energies occupation
1 -12.0009 2.00000
2 -11.1676 2.00000
3 -10.0961 2.00000
4 -10.0943 2.00000
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k-point 17 : 0.5000 0.2500 0.4000
band No. band energies occupation
1 -11.5350 2.00000
2 -11.5350 2.00000
3 -10.1432 2.00000
4 -10.1432 2.00000
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29 25.5664 0.00000
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k-point 18 : 0.5000 0.5000 0.4000
band No. band energies occupation
1 -11.4313 2.00000
2 -11.4313 2.00000
3 -10.2152 2.00000
4 -10.2152 2.00000
5 -2.2144 2.00000
6 -2.2144 2.00000
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30 25.6059 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
18.079 25.222 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
25.222 35.194 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 4.095 -0.000 -0.000 7.631 -0.000 -0.001
-0.000 -0.000 -0.000 4.100 0.000 -0.000 7.639 0.000
-0.000 -0.000 -0.000 0.000 4.095 -0.001 0.000 7.631
-0.000 -0.000 7.631 -0.000 -0.001 14.230 -0.000 -0.001
-0.000 -0.000 -0.000 7.639 0.000 -0.000 14.246 0.000
-0.000 -0.000 -0.001 0.000 7.631 -0.001 0.000 14.230
total augmentation occupancy for first ion, spin component: 1
10.772 -5.603 0.000 0.000 0.000 0.000 0.000 0.000
-5.603 3.057 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 4.774 0.000 -0.092 -1.518 0.000 0.019
0.000 0.000 0.000 5.817 0.000 0.000 -1.929 0.000
0.000 0.000 -0.092 0.000 4.774 0.019 0.000 -1.518
0.000 0.000 -1.518 0.000 0.019 0.500 0.000 -0.005
0.000 0.000 0.000 -1.929 0.000 0.000 0.664 0.000
0.000 0.000 0.019 0.000 -1.518 -0.005 0.000 0.500
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 75.41615 75.41615 75.41615
Ewald -624.86027 -624.86027 -491.70474 -0.00000 -0.00000 0.00000
Hartree 142.85015 142.85015 150.69674 -0.00000 -0.00000 -0.00000
E(xc) -150.79484 -150.79484 -150.74278 -0.00000 -0.00000 0.00000
Local -34.62632 -34.62632 -150.67885 0.00000 -0.00000 0.00000
n-local -43.94823 -44.30820 -36.48844 0.18779 0.25679 0.21163
augment 19.20028 19.20028 17.25988 -0.00000 0.00000 -0.00000
Kinetic 618.41171 616.81521 587.60128 -0.56158 -1.71739 -1.81993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.6703967 0.6703967 1.3592443 -0.0000000 0.0000000 0.0000000
in kB 23.1243822 23.1243822 46.8852068 -0.0000000 0.0000000 0.0000000
external PRESSURE = 31.0446570 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.124E-13 0.312E-14 -.380E-13 0.284E-13 0.213E-13 0.740E-14 0.000E+00 0.000E+00 0.000E+00 0.160E-13 -.180E-13 -.230E-13
0.626E-12 -.209E-12 0.897E-13 0.284E-13 0.000E+00 0.756E-14 0.000E+00 0.000E+00 0.000E+00 -.267E-13 0.109E-13 0.262E-13
0.208E+02 0.208E+02 0.810E-04 -.262E+02 -.262E+02 -.476E-14 0.535E+01 0.535E+01 0.390E-17 0.749E-02 0.749E-02 -.152E-12
0.208E+02 -.208E+02 -.326E-11 -.262E+02 0.262E+02 -.359E-14 0.535E+01 -.535E+01 -.347E-17 0.749E-02 -.749E-02 0.263E-12
-.208E+02 0.208E+02 -.181E-12 0.262E+02 -.262E+02 -.404E-14 -.535E+01 0.535E+01 0.347E-17 -.749E-02 0.749E-02 0.759E-13
-.208E+02 -.208E+02 -.810E-04 0.262E+02 0.262E+02 -.344E-14 -.535E+01 -.535E+01 -.390E-17 -.749E-02 -.749E-02 -.281E-12
-----------------------------------------------------------------------------------------------
0.130E-11 0.475E-11 -.203E-12 0.711E-14 -.711E-14 -.873E-15 0.888E-15 -.888E-15 0.000E+00 -.324E-13 -.352E-12 -.907E-13
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
2.08690 2.08690 1.33315 0.000000 0.000000 -0.000000
1.27502 1.27502 0.00000 -0.004017 -0.004017 0.000000
3.36192 0.81188 1.33315 -0.004017 0.004017 -0.000000
0.81188 3.36192 1.33315 0.004017 -0.004017 -0.000000
2.89878 2.89878 -0.00000 0.004017 0.004017 -0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -46.3253750244 eV
energy without entropy= -46.3255218182 energy(sigma->0) = -46.32542396
d Force = 0.1324214E-02[-0.103E-03, 0.275E-02] d Energy = 0.1381094E-02-0.569E-04
d Force =-0.6602964E+00[-0.673E+00,-0.648E+00] d Ewald =-0.6602847E+00-0.117E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 24.7 %
volume of typ 2: 14.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.573 0.870 0.454 1.897
2 0.567 0.887 0.448 1.901
3 1.234 3.004 0.006 4.244
4 1.235 3.004 0.006 4.245
5 1.235 3.004 0.006 4.245
6 1.234 3.004 0.006 4.244
--------------------------------------------------
tot 6.08 13.77 0.93 20.78
total amount of memory used by VASP MPI-rank0 33210. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2088. kBytes
fftplans : 141. kBytes
grid : 428. kBytes
one-center: 18. kBytes
wavefun : 535. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2.202
User time (sec): 2.126
System time (sec): 0.076
Elapsed time (sec): 2.256
Maximum memory used (kb): 64368.
Average memory used (kb): N/A
Minor page faults: 6072
Major page faults: 0
Voluntary context switches: 79