vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:03:58
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Damped
TIME = 0.4
ISPIN = 2
MAGMOM = 4*0 4*0.001 8*0 4*-0.00025
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.98 1.45 1.02
NPAR = 64
POTCAR: PAW_PBE Ba_sv 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE S 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 Ba_sv 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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Zr_sv 04Jan2005
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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE S 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 1 EATOM= -700.8560
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0049 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.047 0.250 0.010- 17 3.19 13 3.21 11 3.21 18 3.24 12 3.40 14 3.40 9 3.46 15 3.46
6 4.10 8 4.10
2 0.547 0.250 0.490- 18 3.19 14 3.21 12 3.21 17 3.24 13 3.40 11 3.40 10 3.46 16 3.46
5 4.10 7 4.10
3 0.953 0.750 0.990- 19 3.19 15 3.21 9 3.21 20 3.24 10 3.40 16 3.40 11 3.46 13 3.46
6 4.10 8 4.10
4 0.453 0.750 0.510- 20 3.19 16 3.21 10 3.21 19 3.24 15 3.40 9 3.40 12 3.46 14 3.46
5 4.10 7 4.10
5 0.000 0.000 0.500- 17 2.55 19 2.55 11 2.56 15 2.56 14 2.57 10 2.57 2 4.10 4 4.10
6 0.500 0.500 0.000- 18 2.55 20 2.55 12 2.56 16 2.56 13 2.57 9 2.57 1 4.10 3 4.10
7 0.000 0.500 0.500- 17 2.55 19 2.55 9 2.56 13 2.56 12 2.57 16 2.57 2 4.10 4 4.10
8 0.500 0.000 0.000- 18 2.55 20 2.55 10 2.56 14 2.56 11 2.57 15 2.57 1 4.10 3 4.10
9 0.213 0.533 0.787- 7 2.56 6 2.57 3 3.21 4 3.40 1 3.46
10 0.713 0.967 0.713- 8 2.56 5 2.57 4 3.21 3 3.40 2 3.46
11 0.787 0.033 0.213- 5 2.56 8 2.57 1 3.21 2 3.40 3 3.46
12 0.287 0.467 0.287- 6 2.56 7 2.57 2 3.21 1 3.40 4 3.46
13 0.787 0.467 0.213- 7 2.56 6 2.57 1 3.21 2 3.40 3 3.46
14 0.287 0.033 0.287- 8 2.56 5 2.57 2 3.21 1 3.40 4 3.46
15 0.213 0.967 0.787- 5 2.56 8 2.57 3 3.21 4 3.40 1 3.46
16 0.713 0.533 0.713- 6 2.56 7 2.57 4 3.21 3 3.40 2 3.46
17 0.994 0.250 0.562- 5 2.55 7 2.55 1 3.19 2 3.24
18 0.494 0.250 0.938- 6 2.55 8 2.55 2 3.19 1 3.24
19 0.006 0.750 0.438- 5 2.55 7 2.55 3 3.19 4 3.24
20 0.506 0.750 0.062- 6 2.55 8 2.55 4 3.19 3 3.24
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.047194480 0.250000000 0.009578400
0.547194480 0.250000000 0.490421600
0.952805520 0.750000000 0.990421600
0.452805520 0.750000000 0.509578400
0.000000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.000000000
0.213233930 0.532646690 0.786755550
0.713233930 0.967353310 0.713244450
0.786766070 0.032646690 0.213244450
0.286766070 0.467353310 0.286755550
0.786766070 0.467353310 0.213244450
0.286766070 0.032646690 0.286755550
0.213233930 0.967353310 0.786755550
0.713233930 0.532646690 0.713244450
0.993974660 0.250000000 0.561527730
0.493974660 0.250000000 0.938472270
0.006025340 0.750000000 0.438472270
0.506025340 0.750000000 0.061527730
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
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 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 4.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 8.000000
0.500000 0.333333 0.250000 4.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 4.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 4.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 4.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 8.000000
0.069767 0.033196 0.035420 4.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 4.000000
0.069767 0.033196 0.070840 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 233280
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 28945
dimension x,y,z NGX = 54 NGY = 80 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 160 NGZF= 108
support grid NGXF= 108 NGYF= 160 NGZF= 108
ions per type = 4 4 12
NGX,Y,Z is equivalent to a cutoff of 12.53, 13.24, 12.72 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.05, 26.49, 25.44 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 2 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 = 500.0 eV 36.75 Ry 6.06 a.u. 13.07 18.31 12.87*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 461.3 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 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= -0.117E-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 = 137.33 91.22 32.07
Ionic Valenz
ZVAL = 10.00 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.98 1.45 1.02
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 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 = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 48
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.083
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.083
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.167
0.06976672 0.03319604 0.03541987 0.083
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.083
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.083
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.083
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.167
0.50000000 0.33333333 0.25000000 0.083
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.083
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.04719448 0.25000000 0.00957840
0.54719448 0.25000000 0.49042160
0.95280552 0.75000000 0.99042160
0.45280552 0.75000000 0.50957840
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.00000000 0.00000000
0.21323393 0.53264669 0.78675555
0.71323393 0.96735331 0.71324445
0.78676607 0.03264669 0.21324445
0.28676607 0.46735331 0.28675555
0.78676607 0.46735331 0.21324445
0.28676607 0.03264669 0.28675555
0.21323393 0.96735331 0.78675555
0.71323393 0.53264669 0.71324445
0.99397466 0.25000000 0.56152773
0.49397466 0.25000000 0.93847227
0.00602534 0.75000000 0.43847227
0.50602534 0.75000000 0.06152773
position of ions in cartesian coordinates (Angst):
0.33823061 2.51033959 0.06760613
3.92160110 2.51033959 3.46148680
6.82851037 7.53101875 6.99057973
3.24513988 7.53101875 3.59669906
0.00000000 0.00000000 3.52909293
3.58337049 5.02067917 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 0.00000000 0.00000000
1.52819234 5.34849628 5.55306690
5.11156283 9.71354123 5.03421189
5.63854864 0.32781711 1.50511896
2.05517815 4.69286206 2.02397397
5.63854864 4.69286206 1.50511896
2.05517815 0.32781711 2.02397397
1.52819234 9.71354123 5.55306690
5.11156283 5.34849628 5.03421189
7.12355893 2.51033959 3.96336708
3.54018844 2.51033959 6.62391171
0.04318205 7.53101875 3.09481878
3.62655254 7.53101875 0.43427415
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 12883
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 12908
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 12902
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 12894
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 12896
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 12882
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 12900
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 12900
k-point 9 : 0.5000 0.0000 0.2500 plane waves: 12900
k-point 10 : 0.0000 0.3333 0.2500 plane waves: 12888
k-point 11 : 0.2500 0.3333 0.2500 plane waves: 12900
k-point 12 : 0.5000 0.3333 0.2500 plane waves: 12900
k-point 13 : 0.0000 0.0000 0.5000 plane waves: 12922
k-point 14 : 0.2500 0.0000 0.5000 plane waves: 12908
k-point 15 : 0.5000 0.0000 0.5000 plane waves: 12872
k-point 16 : 0.0000 0.3333 0.5000 plane waves: 12854
k-point 17 : 0.2500 0.3333 0.5000 plane waves: 12894
k-point 18 : 0.5000 0.3333 0.5000 plane waves: 12936
maximum and minimum number of plane-waves per node : 12936 12854
maximum number of plane-waves: 12936
maximum index in each direction:
IXMAX= 13 IYMAX= 18 IZMAX= 12
IXMIN= -13 IYMIN= -18 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 54
NGY is ok and might be reduce to 80
NGZ is ok and might be reduce to 54
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 205594. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 105183. kBytes
fftplans : 2118. kBytes
grid : 21888. kBytes
one-center: 622. kBytes
wavefun : 45783. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 37 NGZ = 25
(NGX =108 NGY =160 NGZ =108)
gives a total of 24975 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization 0.0030000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1046 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) : 0.1545231E+04 (-0.7537754E+04)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323733
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = -0.00943579
eigenvalues EBANDS = 364.06037801
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = 1545.23050955 eV
energy without entropy = 1545.23994534 energy(sigma->0) = 1545.23522745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 18432
total energy-change (2. order) :-0.1386834E+04 (-0.1347771E+04)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323733
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = -0.00480914
eigenvalues EBANDS = -1022.77830667
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = 158.39645152 eV
energy without entropy = 158.40126066 energy(sigma->0) = 158.39885609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 18432
total energy-change (2. order) :-0.2309803E+03 (-0.2275869E+03)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323733
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1253.76338216
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -72.58381482 eV
energy without entropy = -72.58381482 energy(sigma->0) = -72.58381482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 18432
total energy-change (2. order) :-0.5028973E+02 (-0.4983138E+02)
number of electron 160.0000000 magnetization 0.0030000
augmentation part 160.0000000 magnetization 0.0030000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323733
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1304.05311637
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -122.87354904 eV
energy without entropy = -122.87354904 energy(sigma->0) = -122.87354904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 18432
total energy-change (2. order) :-0.1231254E+02 (-0.1222289E+02)
number of electron 160.0000012 magnetization 0.0000000
augmentation part -14.3023532 magnetization -0.0091547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2182.79677328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.40323733
PAW double counting = 8695.42488598 -8570.76087539
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1316.36565382
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -135.18608649 eV
energy without entropy = -135.18608649 energy(sigma->0) = -135.18608649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3095215E+02 (-0.2920021E+02)
number of electron 160.0000011 magnetization -0.0000000
augmentation part -13.3854589 magnetization -0.0084281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -1959.59687956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.79541400
PAW double counting = 14760.27012635 -14681.86734775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1462.74434306
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -104.23393733 eV
energy without entropy = -104.23393733 energy(sigma->0) = -104.23393733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1637494E+02 (-0.7085664E+01)
number of electron 160.0000011 magnetization -0.0000000
augmentation part -13.2567566 magnetization -0.0063783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2066.92437594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10515942
PAW double counting = 15640.24780308 -15545.69794983
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1390.24861159
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -120.60888217 eV
energy without entropy = -120.60888217 energy(sigma->0) = -120.60888217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3471869E+01 (-0.3672450E+01)
number of electron 160.0000011 magnetization 0.0000000
augmentation part -13.8398510 magnetization -0.0056880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2116.83142072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94827657
PAW double counting = 16062.22632703 -15960.71842815
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1350.61459848
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -124.08075106 eV
energy without entropy = -124.08075106 energy(sigma->0) = -124.08075106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2050967E+01 (-0.1547943E+01)
number of electron 160.0000011 magnetization 0.0000000
augmentation part -14.3723083 magnetization -0.0050620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2109.81282678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.02486755
PAW double counting = 15798.74777137 -15697.94880961
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1358.05181330
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -126.13171808 eV
energy without entropy = -126.13171808 energy(sigma->0) = -126.13171808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8656347E+00 (-0.6638179E+00)
number of electron 160.0000011 magnetization 0.0000000
augmentation part -14.6049363 magnetization -0.0039582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2105.61176639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.15264380
PAW double counting = 15384.54682883 -15283.95874045
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.03541127
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -126.99735279 eV
energy without entropy = -126.99735279 energy(sigma->0) = -126.99735279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4035613E+00 (-0.2866955E+00)
number of electron 160.0000011 magnetization 0.0000000
augmentation part -14.7027692 magnetization -0.0028642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2115.26354904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82007654
PAW double counting = 15161.43191055 -15058.89325293
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.40519188
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.40091406 eV
energy without entropy = -127.40091406 energy(sigma->0) = -127.40091406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1891418E+00 (-0.1485609E+00)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -14.8044968 magnetization -0.0021270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.63957876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07086538
PAW double counting = 15156.75174680 -15052.22135915
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1352.46082282
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.59005586 eV
energy without entropy = -127.59005586 energy(sigma->0) = -127.59005586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1083450E+00 (-0.7729103E-01)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -14.9199292 magnetization -0.0015820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.60873112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.92561480
PAW double counting = 15245.31765959 -15139.76606242
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1354.47597441
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.69840087 eV
energy without entropy = -127.69840087 energy(sigma->0) = -127.69840087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5921086E-01 (-0.4138209E-01)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.0168527 magnetization -0.0010773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2118.20114944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.77989808
PAW double counting = 15310.89107660 -15204.85029924
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.28623043
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.75761173 eV
energy without entropy = -127.75761173 energy(sigma->0) = -127.75761173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3421078E-01 (-0.2452271E-01)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.0853117 magnetization -0.0006264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2118.08661762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.77996904
PAW double counting = 15330.78144143 -15224.25217016
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.92353789
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.79182251 eV
energy without entropy = -127.79182251 energy(sigma->0) = -127.79182251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2100546E-01 (-0.1455552E-01)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.1340198 magnetization -0.0002890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2119.34054898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.84465735
PAW double counting = 15333.27414366 -15226.19625620
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.30391650
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.81282797 eV
energy without entropy = -127.81282797 energy(sigma->0) = -127.81282797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1288063E-01 (-0.9178336E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.1724742 magnetization -0.0000630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.32699400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.88938285
PAW double counting = 15339.60821402 -15232.05233196
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.85307220
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.82570860 eV
energy without entropy = -127.82570860 energy(sigma->0) = -127.82570860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8362496E-02 (-0.6117279E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.2045937 magnetization 0.0000951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.67312429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.90168125
PAW double counting = 15350.51680241 -15242.61088019
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.87764297
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.83407109 eV
energy without entropy = -127.83407109 energy(sigma->0) = -127.83407109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5661438E-02 (-0.4212820E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.2309254 magnetization 0.0002062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.76683534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.90262371
PAW double counting = 15360.96268892 -15252.80049886
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.04680365
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.83973253 eV
energy without entropy = -127.83973253 energy(sigma->0) = -127.83973253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3960304E-02 (-0.3021490E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.2517949 magnetization 0.0002782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2120.91225322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.90643962
PAW double counting = 15368.77076012 -15260.40240418
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.11532788
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.84369283 eV
energy without entropy = -127.84369283 energy(sigma->0) = -127.84369283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2874774E-02 (-0.2233223E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.2681843 magnetization 0.0003193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.13443497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.91416056
PAW double counting = 15374.34819774 -15265.80552385
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.07805978
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.84656761 eV
energy without entropy = -127.84656761 energy(sigma->0) = -127.84656761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2143524E-02 (-0.1694639E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.2812053 magnetization 0.0003413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.34712026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.92204456
PAW double counting = 15378.63449501 -15269.94692538
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.02029775
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.84871113 eV
energy without entropy = -127.84871113 energy(sigma->0) = -127.84871113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1638827E-02 (-0.1318804E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.2916514 magnetization 0.0003527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.49959747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.92783758
PAW double counting = 15382.20115521 -15273.39660386
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.99223411
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85034996 eV
energy without entropy = -127.85034996 energy(sigma->0) = -127.85034996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1282521E-02 (-0.1047631E-02)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3000181 magnetization 0.0003580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.59896103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93163336
PAW double counting = 15385.25444605 -15276.35590924
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.99193432
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85163248 eV
energy without entropy = -127.85163248 energy(sigma->0) = -127.85163248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1023555E-02 (-0.8469882E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3066877 magnetization 0.0003612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.67296561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93442695
PAW double counting = 15387.85518596 -15278.87968864
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.99870739
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85265604 eV
energy without entropy = -127.85265604 energy(sigma->0) = -127.85265604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8308717E-03 (-0.6950333E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3120277 magnetization 0.0003634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.73808947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93685044
PAW double counting = 15390.05033695 -15281.01064594
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00103159
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85348691 eV
energy without entropy = -127.85348691 energy(sigma->0) = -127.85348691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6840017E-03 (-0.5774165E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3163585 magnetization 0.0003652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.79526496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93894890
PAW double counting = 15391.90101022 -15282.80761733
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00034043
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85417091 eV
energy without entropy = -127.85417091 energy(sigma->0) = -127.85417091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5696544E-03 (-0.4846609E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3199070 magnetization 0.0003671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.84212493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94063753
PAW double counting = 15393.46860137 -15284.33037371
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00057351
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85474056 eV
energy without entropy = -127.85474056 energy(sigma->0) = -127.85474056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4790865E-03 (-0.4102944E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3228335 magnetization 0.0003695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.88052673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94200365
PAW double counting = 15394.80411571 -15285.62819381
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00171116
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85521965 eV
energy without entropy = -127.85521965 energy(sigma->0) = -127.85521965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4062604E-03 (-0.3498346E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3252734 magnetization 0.0003721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.91355209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94317870
PAW double counting = 15395.94833476 -15286.74033440
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00234558
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85562591 eV
energy without entropy = -127.85562591 energy(sigma->0) = -127.85562591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3468780E-03 (-0.3000990E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3273370 magnetization 0.0003746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.94199291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94418842
PAW double counting = 15396.93451098 -15287.69902237
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00274961
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85597279 eV
energy without entropy = -127.85597279 energy(sigma->0) = -127.85597279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2979020E-03 (-0.2587824E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3291013 magnetization 0.0003767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.96611442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94503595
PAW double counting = 15397.78964373 -15288.53048042
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00344823
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85627069 eV
energy without entropy = -127.85627069 energy(sigma->0) = -127.85627069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2571544E-03 (-0.2241764E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3306245 magnetization 0.0003783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2121.98705702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94576744
PAW double counting = 15398.53510379 -15289.25537113
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00406362
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85652784 eV
energy without entropy = -127.85652784 energy(sigma->0) = -127.85652784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2229770E-03 (-0.1950362E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3319520 magnetization 0.0003794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.00547172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94640890
PAW double counting = 15399.18763501 -15289.88991001
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00450570
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85675082 eV
energy without entropy = -127.85675082 energy(sigma->0) = -127.85675082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1941546E-03 (-0.1703507E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3331163 magnetization 0.0003801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.02160592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94696884
PAW double counting = 15399.76076619 -15290.44723957
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00492720
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85694498 eV
energy without entropy = -127.85694498 energy(sigma->0) = -127.85694498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1697090E-03 (-0.1496920E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3341450 magnetization 0.0003806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.03583197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94746189
PAW double counting = 15400.26576058 -15290.93829763
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00530026
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85711469 eV
energy without entropy = -127.85711469 energy(sigma->0) = -127.85711469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1492279E-03 (-0.1330701E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3350649 magnetization 0.0003811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.04848479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94790013
PAW double counting = 15400.71298160 -15291.37315385
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00559969
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85726391 eV
energy without entropy = -127.85726391 energy(sigma->0) = -127.85726391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1327317E-03 (-0.1193949E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3358957 magnetization 0.0003815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.05990025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94829455
PAW double counting = 15401.11307600 -15291.76215174
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00580790
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85739665 eV
energy without entropy = -127.85739665 energy(sigma->0) = -127.85739665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1191477E-03 (-0.1078186E-03)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3366517 magnetization 0.0003818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.07028406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94865236
PAW double counting = 15401.47403256 -15292.11306000
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00594935
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85751579 eV
energy without entropy = -127.85751579 energy(sigma->0) = -127.85751579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1076403E-03 (-0.9776331E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3373432 magnetization 0.0003821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.07977846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94897927
PAW double counting = 15401.80155801 -15292.43142821
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00604674
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85762343 eV
energy without entropy = -127.85762343 energy(sigma->0) = -127.85762343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9763913E-04 (-0.8882565E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3379768 magnetization 0.0003823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.08848065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94927939
PAW double counting = 15402.09980434 -15292.72129738
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00611947
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85772107 eV
energy without entropy = -127.85772107 energy(sigma->0) = -127.85772107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8874413E-04 (-0.8082758E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3385579 magnetization 0.0003824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.09645290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94955521
PAW double counting = 15402.37184386 -15292.98566371
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00618498
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85780982 eV
energy without entropy = -127.85780982 energy(sigma->0) = -127.85780982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8077943E-04 (-0.7367126E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3390909 magnetization 0.0003824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.10375790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94980882
PAW double counting = 15402.62028168 -15293.22706843
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00624747
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85789060 eV
energy without entropy = -127.85789060 energy(sigma->0) = -127.85789060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7364898E-04 (-0.6727368E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3395803 magnetization 0.0003825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.11046071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95004219
PAW double counting = 15402.84747510 -15293.44780993
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00630359
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85796424 eV
energy without entropy = -127.85796424 energy(sigma->0) = -127.85796424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6727111E-04 (-0.6155644E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3400302 magnetization 0.0003825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.11662215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95025711
PAW double counting = 15403.05557899 -15293.64998810
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00635006
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85803152 eV
energy without entropy = -127.85803152 energy(sigma->0) = -127.85803152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6156859E-04 (-0.5645018E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3404444 magnetization 0.0003824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.12229598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95045522
PAW double counting = 15403.24654185 -15293.83550075
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00638611
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85809308 eV
energy without entropy = -127.85809308 energy(sigma->0) = -127.85809308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5647337E-04 (-0.5179416E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3408257 magnetization 0.0003823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.12753213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95063818
PAW double counting = 15403.42213141 -15294.00606863
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00641108
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85814956 eV
energy without entropy = -127.85814956 energy(sigma->0) = -127.85814956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5182563E-04 (-0.4749171E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3411765 magnetization 0.0003822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.13235974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95080705
PAW double counting = 15403.58365878 -15294.16296889
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00643127
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85820138 eV
energy without entropy = -127.85820138 energy(sigma->0) = -127.85820138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4752936E-04 (-0.4347812E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3414988 magnetization 0.0003821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.13680087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95096265
PAW double counting = 15403.73216849 -15294.30721918
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00645270
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85824891 eV
energy without entropy = -127.85824891 energy(sigma->0) = -127.85824891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4352039E-04 (-0.3972220E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3417944 magnetization 0.0003820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.14087703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95110578
PAW double counting = 15403.86851536 -15294.43965172
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00647752
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85829243 eV
energy without entropy = -127.85829243 energy(sigma->0) = -127.85829243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3976775E-04 (-0.3621336E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3420649 magnetization 0.0003819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.14460985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95123717
PAW double counting = 15403.99344912 -15294.56099608
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00650525
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85833220 eV
energy without entropy = -127.85833220 energy(sigma->0) = -127.85833220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3626079E-04 (-0.3294954E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3423119 magnetization 0.0003817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.14802129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95135750
PAW double counting = 15404.10768087 -15294.67194393
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00653432
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85836846 eV
energy without entropy = -127.85836846 energy(sigma->0) = -127.85836846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3299789E-04 (-0.2992923E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3425370 magnetization 0.0003816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.15113344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95146749
PAW double counting = 15404.21191566 -15294.77318081
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00656306
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85840146 eV
energy without entropy = -127.85840146 energy(sigma->0) = -127.85840146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2997755E-04 (-0.2714519E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3427417 magnetization 0.0003814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.15396807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95156781
PAW double counting = 15404.30685755 -15294.86539110
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00659032
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85843144 eV
energy without entropy = -127.85843144 energy(sigma->0) = -127.85843144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2719267E-04 (-0.2459000E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3429277 magnetization 0.0003813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.15654587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95165915
PAW double counting = 15404.39319299 -15294.94924192
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00661568
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85845863 eV
energy without entropy = -127.85845863 energy(sigma->0) = -127.85845863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2463618E-04 (-0.2225565E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3430965 magnetization 0.0003812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.15888685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95174216
PAW double counting = 15404.47159165 -15295.02538391
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00663901
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85848327 eV
energy without entropy = -127.85848327 energy(sigma->0) = -127.85848327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2229959E-04 (-0.2012909E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3432494 magnetization 0.0003810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.16101061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95181753
PAW double counting = 15404.54270770 -15295.09445260
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00666029
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85850557 eV
energy without entropy = -127.85850557 energy(sigma->0) = -127.85850557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2017136E-04 (-0.1819580E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3433880 magnetization 0.0003809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.16293559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95188587
PAW double counting = 15404.60716223 -15295.15705134
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00667961
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85852574 eV
energy without entropy = -127.85852574 energy(sigma->0) = -127.85852574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1823569E-04 (-0.1644095E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3435135 magnetization 0.0003809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.16467908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95194779
PAW double counting = 15404.66553750 -15295.21374573
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00669715
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85854397 eV
energy without entropy = -127.85854397 energy(sigma->0) = -127.85854397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1647855E-04 (-0.1485042E-04)
number of electron 160.0000010 magnetization 0.0000000
augmentation part -15.3436270 magnetization 0.0003808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9034.49647385
-Hartree energ DENC = -2122.16625714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95200386
PAW double counting = 15404.71837489 -15295.26506163
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00671312
atomic energy EATOM = 11262.14243151
---------------------------------------------------
free energy TOTEN = -127.85856045 eV
energy without entropy = -127.85856045 energy(sigma->0) = -127.85856045
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.0346
average (electrostatic) potential at core
the test charge radii are 1.2192 1.0638 0.9698
(the norm of the test charge is 1.0000)
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6 -80.3277 7 -80.3277 8 -80.3277 9 -86.3902 10 -86.3902
11 -86.3902 12 -86.3902 13 -86.3902 14 -86.3902 15 -86.3902
16 -86.3902 17 -86.4066 18 -86.4066 19 -86.4066 20 -86.4066
E-fermi : 3.9938 XC(G=0): -9.4173 alpha+bet :-11.1188
Fermi energy: 3.9938023078
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.2500 0.0000 0.0000
band No. band energies occupation
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3 -45.3176 1.00000
4 -45.3174 1.00000
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k-point 3 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -45.3175 1.00000
4 -45.3175 1.00000
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k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
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k-point 5 : 0.2500 0.3333 0.0000
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
soft charge-density along one line, spin component 2
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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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3048.51617 -2956.82371 -3029.18193 -0.00000 -0.00000 -0.00000
Hartree 689.11977 737.97482 695.07310 -0.00000 -0.00000 -0.00000
E(xc) -591.93323 -591.76970 -591.86895 0.00000 0.00000 -0.00000
Local -513.59129 -654.35065 -538.65581 0.00000 0.00000 -0.00000
n-local 708.15005 709.52147 709.20007 -0.13054 -0.11055 -1.41380
augment -225.55783 -225.61603 -225.86218 -0.00000 0.00000 0.00000
Kinetic 2416.62793 2415.80274 2415.81709 0.08520 -0.06567 1.70045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.4376307 0.0020719 -0.2154755 0.0000000 0.0000000 0.0000000
in kB -1.3804195 0.0065354 -0.6796749 0.0000000 0.0000000 0.0000000
external PRESSURE = -0.6845197 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.315E+02 0.300E-12 0.106E+02 -.311E+02 -.304E-13 -.105E+02 -.431E+00 -.271E-19 -.442E-01
0.315E+02 -.849E-12 -.106E+02 -.311E+02 -.201E-14 0.105E+02 -.431E+00 0.271E-19 0.442E-01
-.315E+02 -.484E-11 -.106E+02 0.311E+02 0.984E-14 0.105E+02 0.431E+00 0.000E+00 0.442E-01
-.315E+02 0.202E-11 0.106E+02 0.311E+02 -.258E-13 -.105E+02 0.431E+00 -.271E-19 -.442E-01
-.698E-10 0.448E-12 0.106E-09 0.533E-14 -.355E-14 -.107E-13 0.000E+00 0.000E+00 0.000E+00
-.693E-10 -.211E-11 0.125E-09 -.311E-14 0.000E+00 -.391E-13 0.000E+00 0.000E+00 0.000E+00
-.697E-10 0.555E-13 0.106E-09 -.143E-13 -.604E-13 0.568E-13 0.000E+00 0.000E+00 0.000E+00
-.688E-10 -.102E-11 0.128E-09 -.977E-14 -.114E-12 0.213E-13 0.000E+00 0.000E+00 0.000E+00
0.121E+02 -.130E+02 -.179E+02 -.122E+02 0.132E+02 0.180E+02 0.187E+00 -.165E+00 -.531E-01
0.121E+02 0.130E+02 0.179E+02 -.122E+02 -.132E+02 -.180E+02 0.187E+00 0.165E+00 0.531E-01
-.121E+02 -.130E+02 0.179E+02 0.122E+02 0.132E+02 -.180E+02 -.187E+00 -.165E+00 0.531E-01
-.121E+02 0.130E+02 -.179E+02 0.122E+02 -.132E+02 0.180E+02 -.187E+00 0.165E+00 -.531E-01
-.121E+02 0.130E+02 0.179E+02 0.122E+02 -.132E+02 -.180E+02 -.187E+00 0.165E+00 0.531E-01
-.121E+02 -.130E+02 -.179E+02 0.122E+02 0.132E+02 0.180E+02 -.187E+00 -.165E+00 -.531E-01
0.121E+02 0.130E+02 -.179E+02 -.122E+02 -.132E+02 0.180E+02 0.187E+00 0.165E+00 -.531E-01
0.121E+02 -.130E+02 0.179E+02 -.122E+02 0.132E+02 -.180E+02 0.187E+00 -.165E+00 0.531E-01
-.124E+02 -.928E-12 -.279E+02 0.125E+02 0.460E-13 0.281E+02 -.630E-01 0.542E-19 -.186E+00
-.124E+02 0.566E-12 0.279E+02 0.125E+02 0.364E-13 -.281E+02 -.630E-01 0.000E+00 0.186E+00
0.124E+02 0.294E-12 0.279E+02 -.125E+02 0.322E-13 -.281E+02 0.630E-01 -.271E-19 0.186E+00
0.124E+02 0.189E-11 -.279E+02 -.125E+02 0.666E-13 0.281E+02 0.630E-01 0.000E+00 -.186E+00
-----------------------------------------------------------------------------------------------
-.499E-09 -.386E-11 0.986E-09 -.195E-13 0.196E-13 -.320E-13 -.194E-15 -.277E-16 0.000E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.33823 2.51034 0.06761 -0.001671 0.000000 0.014712
3.92160 2.51034 3.46149 -0.001671 0.000000 -0.014712
6.82851 7.53102 6.99058 0.001671 0.000000 -0.014712
3.24514 7.53102 3.59670 0.001671 0.000000 0.014712
0.00000 0.00000 3.52909 -0.000000 0.000000 -0.000000
3.58337 5.02068 0.00000 -0.000000 0.000000 -0.000000
0.00000 5.02068 3.52909 -0.000000 0.000000 -0.000000
3.58337 0.00000 0.00000 -0.000000 0.000000 -0.000000
1.52819 5.34850 5.55307 -0.009769 0.007383 0.010034
5.11156 9.71354 5.03421 -0.009769 -0.007383 -0.010034
5.63855 0.32782 1.50512 0.009769 0.007383 -0.010034
2.05518 4.69286 2.02397 0.009769 -0.007383 0.010034
5.63855 4.69286 1.50512 0.009769 -0.007383 -0.010034
2.05518 0.32782 2.02397 0.009769 0.007383 0.010034
1.52819 9.71354 5.55307 -0.009769 -0.007383 0.010034
5.11156 5.34850 5.03421 -0.009769 0.007383 -0.010034
7.12356 2.51034 3.96337 0.000369 0.000000 0.019952
3.54019 2.51034 6.62391 0.000369 0.000000 -0.019952
0.04318 7.53102 3.09482 -0.000369 0.000000 -0.019952
3.62655 7.53102 0.43427 -0.000369 0.000000 0.019952
-----------------------------------------------------------------------------------
total drift: -0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.8585604513 eV
energy without entropy= -127.8585604513 energy(sigma->0) = -127.85856045
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 25.6 %
volume of typ 2: 10.1 %
volume of typ 3: 10.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.015 5.838 0.467 8.320
2 2.015 5.838 0.466 8.320
3 2.015 5.838 0.467 8.320
4 2.015 5.838 0.466 8.320
5 2.095 5.992 1.444 9.531
6 2.095 5.992 1.445 9.532
7 2.095 5.992 1.443 9.530
8 2.095 5.992 1.445 9.532
9 1.154 2.098 0.011 3.263
10 1.152 2.117 0.011 3.280
11 1.154 2.098 0.011 3.263
12 1.152 2.117 0.011 3.280
13 1.154 2.098 0.011 3.263
14 1.152 2.117 0.011 3.280
15 1.154 2.098 0.011 3.263
16 1.152 2.117 0.011 3.279
17 1.154 2.112 0.011 3.277
18 1.154 2.113 0.011 3.278
19 1.154 2.112 0.011 3.277
20 1.154 2.113 0.011 3.278
--------------------------------------------------
tot 30.28 72.63 7.77 110.69
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 0.000 -0.000 0.000
3 0.000 -0.000 -0.000 -0.000
4 -0.000 0.000 0.000 0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 0.000 0.000 -0.000
7 -0.000 -0.000 0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 0.000
12 -0.000 0.000 -0.000 0.000
13 0.000 0.000 -0.000 0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 0.000
16 0.000 0.000 -0.000 0.000
17 0.000 0.000 -0.000 0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 205594. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 105183. kBytes
fftplans : 2118. kBytes
grid : 21888. kBytes
one-center: 622. kBytes
wavefun : 45783. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 644.912
User time (sec): 633.133
System time (sec): 11.780
Elapsed time (sec): 718.771
Maximum memory used (kb): 292608.
Average memory used (kb): N/A
Minor page faults: 19539
Major page faults: 51
Voluntary context switches: 1377578