vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.28 18:52:36
running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 1 cores, 15 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (HfO2)4 nVT 20000fs,2fs,400K on-the-fly-ML
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 2
NBLOCK = 100
TEBEG = 400
NWRITE = 1
NELM = 200
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.44
NPAR = 15
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Hf_pv 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Hf_pv 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= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Hf_pv 06Sep2000 :
energy of atom 2 EATOM= -860.9206
kinetic energy error for atom= 0.0038 (will be added to EATOM!!)
POSCAR: (HfO2)4 nVT 20000fs,2fs,400K on-the-fly
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 0.449 0.758 0.480- 9 2.14 10 2.17 12 2.23 11 2.25
2 0.551 0.258 0.020- 10 2.14 9 2.17 11 2.23 12 2.25
3 0.551 0.242 0.520- 11 2.14 12 2.17 10 2.23 9 2.25
4 0.449 0.742 0.980- 12 2.14 11 2.17 9 2.23 10 2.25
5 0.074 0.332 0.347- 9 2.03 10 2.07 12 2.12
6 0.926 0.832 0.153- 10 2.03 9 2.07 11 2.12
7 0.926 0.668 0.653- 11 2.03 12 2.07 10 2.12
8 0.074 0.168 0.847- 12 2.03 11 2.07 9 2.12
9 0.276 0.040 0.208- 5 2.03 6 2.07 8 2.12 1 2.14 2 2.17 4 2.23 3 2.25 11 3.31
12 3.43 12 3.43 10 3.45 10 3.45 11 3.45
10 0.724 0.540 0.292- 6 2.03 5 2.07 7 2.12 2 2.14 1 2.17 3 2.23 4 2.25 12 3.31
11 3.43 11 3.43 9 3.45 9 3.45 12 3.45
11 0.724 0.960 0.792- 7 2.03 8 2.07 6 2.12 3 2.14 4 2.17 2 2.23 1 2.25 9 3.31
10 3.43 10 3.43 12 3.45 12 3.45 9 3.45
12 0.276 0.460 0.708- 8 2.03 7 2.07 5 2.12 4 2.14 3 2.17 1 2.23 2 2.25 10 3.31
9 3.43 9 3.43 11 3.45 11 3.45 10 3.45
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 138.3782
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
position of ions in fractional coordinates (direct lattice)
0.448700000 0.758100000 0.480100000
0.551300000 0.258100000 0.019900000
0.551300000 0.241900000 0.519900000
0.448700000 0.741900000 0.980100000
0.074200000 0.331600000 0.346700000
0.925800000 0.831600000 0.153300000
0.925800000 0.668400000 0.653300000
0.074200000 0.168400000 0.846700000
0.275500000 0.039700000 0.208000000
0.724500000 0.539700000 0.292000000
0.724500000 0.960300000 0.792000000
0.275500000 0.460300000 0.708000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065129608 0.000000000 0.010726086 0.333333333 0.000000000 0.000000000
0.000000000 0.064279332 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.063932073 0.000000000 0.000000000 0.333333333
Length of vectors
0.066006930 0.064279332 0.063932073
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 0.333333 -0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 -0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
0.333333 0.333333 -0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065130 0.000000 0.010726 2.000000
0.000000 0.064279 0.000000 2.000000
0.065130 0.064279 0.010726 2.000000
-0.065130 0.064279 -0.010726 2.000000
0.000000 0.000000 0.063932 2.000000
0.065130 0.000000 0.074658 2.000000
-0.065130 0.000000 0.053206 2.000000
0.000000 0.064279 0.063932 2.000000
0.000000 0.064279 -0.063932 2.000000
0.065130 0.064279 0.074658 2.000000
-0.065130 0.064279 -0.074658 2.000000
-0.065130 0.064279 0.053206 2.000000
0.065130 0.064279 -0.053206 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 27 k-points in 1st BZ
the following 27 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.03703704 1 t-inv F
0.333333 0.000000 0.000000 0.03703704 2 t-inv F
0.000000 0.333333 0.000000 0.03703704 3 t-inv F
0.333333 0.333333 0.000000 0.03703704 4 t-inv F
-0.333333 0.333333 0.000000 0.03703704 5 t-inv F
0.000000 0.000000 0.333333 0.03703704 6 t-inv F
0.333333 0.000000 0.333333 0.03703704 7 t-inv F
-0.333333 0.000000 0.333333 0.03703704 8 t-inv F
0.000000 0.333333 0.333333 0.03703704 9 t-inv F
0.000000 0.333333 -0.333333 0.03703704 10 t-inv F
0.333333 0.333333 0.333333 0.03703704 11 t-inv F
-0.333333 0.333333 -0.333333 0.03703704 12 t-inv F
-0.333333 0.333333 0.333333 0.03703704 13 t-inv F
0.333333 0.333333 -0.333333 0.03703704 14 t-inv F
-0.333333 0.000000 0.000000 0.03703704 2 t-inv T
0.000000 -0.333333 0.000000 0.03703704 3 t-inv T
-0.333333 -0.333333 0.000000 0.03703704 4 t-inv T
0.333333 -0.333333 0.000000 0.03703704 5 t-inv T
0.000000 0.000000 -0.333333 0.03703704 6 t-inv T
-0.333333 0.000000 -0.333333 0.03703704 7 t-inv T
0.333333 0.000000 -0.333333 0.03703704 8 t-inv T
0.000000 -0.333333 -0.333333 0.03703704 9 t-inv T
0.000000 -0.333333 0.333333 0.03703704 10 t-inv T
-0.333333 -0.333333 -0.333333 0.03703704 11 t-inv T
0.333333 -0.333333 0.333333 0.03703704 12 t-inv T
0.333333 -0.333333 -0.333333 0.03703704 13 t-inv T
-0.333333 -0.333333 0.333333 0.03703704 14 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 27 number of bands NBANDS= 60
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 21952
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 8990
dimension x,y,z NGX = 28 NGY = 28 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 56
support grid NGXF= 56 NGYF= 56 NGZF= 56
ions per type = 8 4
NGX,Y,Z is equivalent to a cutoff of 9.10, 8.98, 8.81 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.19, 17.95, 17.62 a.u.
SYSTEM = (HfO2)4 nVT 20000fs,2fs,400K on-the-fly
POSCAR = (HfO2)4 nVT 20000fs,2fs,400K on-the-fly
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 8.35 8.46 8.62*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 10000 number of steps for IOM
NBLOCK = 100; KBLOCK = 1 inner block; outer block
IBRION = 0 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 = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 400.0 initial temperature
TEBEG = 400.0; TEEND = 400.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.599E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00178.49
Ionic Valenz
ZVAL = 6.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.44
virtual crystal weights
VCA = 1.00 1.00
NELECT = 88.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.42E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.53 77.82
Fermi-wavevector in a.u.,A,eV,Ry = 1.407818 2.660390 26.966087 1.981952
Thomas-Fermi vector in A = 2.530039
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
charge density and potential will be updated during run
non-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 16
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.06512961 0.00000000 0.01072609 0.074
0.00000000 0.06427933 0.00000000 0.074
0.06512961 0.06427933 0.01072609 0.074
-0.06512961 0.06427933 -0.01072609 0.074
0.00000000 0.00000000 0.06393207 0.074
0.06512961 0.00000000 0.07465816 0.074
-0.06512961 0.00000000 0.05320599 0.074
0.00000000 0.06427933 0.06393207 0.074
0.00000000 0.06427933 -0.06393207 0.074
0.06512961 0.06427933 0.07465816 0.074
-0.06512961 0.06427933 -0.07465816 0.074
-0.06512961 0.06427933 0.05320599 0.074
0.06512961 0.06427933 -0.05320599 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
0.00000000 0.33333333 -0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 -0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
0.33333333 0.33333333 -0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.44870000 0.75810000 0.48010000
0.55130000 0.25810000 0.01990000
0.55130000 0.24190000 0.51990000
0.44870000 0.74190000 0.98010000
0.07420000 0.33160000 0.34670000
0.92580000 0.83160000 0.15330000
0.92580000 0.66840000 0.65330000
0.07420000 0.16840000 0.84670000
0.27550000 0.03970000 0.20800000
0.72450000 0.53970000 0.29200000
0.72450000 0.96030000 0.79200000
0.27550000 0.46030000 0.70800000
position of ions in cartesian coordinates (Angst):
1.88420246 3.93127917 2.50317761
2.80446601 1.33842917 0.10375596
2.37513448 1.25442083 2.71068953
1.45487093 3.84727083 5.11011118
0.08205712 1.71957812 1.80764774
4.60661135 4.31242812 0.79928583
4.17727982 3.46612188 3.40621940
-0.34727441 0.87327188 4.41458131
1.23140708 0.20587229 1.08448437
3.45726139 2.79872229 1.52244920
3.02792986 4.97982771 4.12938277
0.80207555 2.38697771 3.69141794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 2509
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 2515
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 2519
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 2519
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 2519
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 2525
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 2524
k-point 8 : -0.3333 0.0000 0.3333 plane waves: 2520
k-point 9 : 0.0000 0.3333 0.3333 plane waves: 2520
k-point 10 : 0.0000 0.3333-0.3333 plane waves: 2520
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 2500
k-point 12 : -0.3333 0.3333-0.3333 plane waves: 2500
k-point 13 : -0.3333 0.3333 0.3333 plane waves: 2503
k-point 14 : 0.3333 0.3333-0.3333 plane waves: 2503
maximum and minimum number of plane-waves per node : 2525 2500
maximum number of plane-waves: 2525
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 8
IXMIN= -8 IYMIN= -8 IZMIN= -8
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 1.463 (default was 1.171)
energy cutoff for augmentation 1600.0
Maximum index for augmentation-charges in exchange 2077
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 52947. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 10707. kBytes
fftplans : 524. kBytes
grid : 1611. kBytes
one-center: 186. kBytes
HF : 129. kBytes
nonlr-proj: 2575. kBytes
wavefun : 7215. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 17 NGY = 17 NGZ = 17
(NGX = 56 NGY = 56 NGZ = 56)
gives a total of 4913 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 598 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.343
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3215580E+01 (-0.1158432E+03)
number of electron 88.0000108 magnetization
augmentation part 15.8147064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1370.65035035
-exchange EXHF = 226.92708741
-V(xc)+E(xc) XCENC = 238.77562326
PAW double counting = 23845.10132769 -23812.52253019
entropy T*S EENTRO = 0.00852681
eigenvalues EBANDS = -827.10153313
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = 3.21558012 eV
energy without entropy = 3.20705332 energy(sigma->0) = 3.21273785
exchange ACFDT corr. = 0.00144872 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8080409E+02 (-0.5671611E+02)
number of electron 88.0000107 magnetization
augmentation part 15.7686411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1364.40940551
-exchange EXHF = 232.68516304
-V(xc)+E(xc) XCENC = 238.56300119
PAW double counting = 16701.95625790 -16665.97533373
entropy T*S EENTRO = 0.00222329
eigenvalues EBANDS = -923.09832757
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -77.58851266 eV
energy without entropy = -77.59073595 energy(sigma->0) = -77.58925376
exchange ACFDT corr. = 0.00940974 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4025261E+02 (-0.2440612E+02)
number of electron 88.0000108 magnetization
augmentation part 15.8297977 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1355.85625713
-exchange EXHF = 235.73669898
-V(xc)+E(xc) XCENC = 238.21664633
PAW double counting = 17565.44279512 -17529.00125709
entropy T*S EENTRO = 0.00192453
eigenvalues EBANDS = -975.06357704
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -117.84112235 eV
energy without entropy = -117.84304689 energy(sigma->0) = -117.84176386
exchange ACFDT corr. = 0.00003219 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1649141E+02 (-0.8991213E+01)
number of electron 88.0000110 magnetization
augmentation part 15.9023597 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1367.52662321
-exchange EXHF = 237.79748210
-V(xc)+E(xc) XCENC = 238.80934309
PAW double counting = 16696.57020605 -16659.69492255
entropy T*S EENTRO = 0.00184712
eigenvalues EBANDS = -982.97154277
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -134.33252755 eV
energy without entropy = -134.33437467 energy(sigma->0) = -134.33314326
exchange ACFDT corr. = -0.00170366 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6463845E+01 (-0.4308907E+01)
number of electron 88.0000111 magnetization
augmentation part 15.9382012 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1380.61349619
-exchange EXHF = 239.04031350
-V(xc)+E(xc) XCENC = 239.45794262
PAW double counting = 16172.31016823 -16135.42031756
entropy T*S EENTRO = 0.00336262
eigenvalues EBANDS = -978.25443569
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -140.79637277 eV
energy without entropy = -140.79973538 energy(sigma->0) = -140.79749364
exchange ACFDT corr. = 0.00225387 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3195374E+01 (-0.1902568E+01)
number of electron 88.0000111 magnetization
augmentation part 15.9380480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1383.49324154
-exchange EXHF = 239.38636098
-V(xc)+E(xc) XCENC = 239.58891252
PAW double counting = 15722.80379269 -15686.01844336
entropy T*S EENTRO = 0.01177492
eigenvalues EBANDS = -978.94409574
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -143.99174664 eV
energy without entropy = -144.00352156 energy(sigma->0) = -143.99567161
exchange ACFDT corr. = -0.00049505 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1435160E+01 (-0.8817152E+00)
number of electron 88.0000111 magnetization
augmentation part 15.9322335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1380.90759320
-exchange EXHF = 239.28546029
-V(xc)+E(xc) XCENC = 239.44798695
PAW double counting = 15560.10434462 -15523.42568483
entropy T*S EENTRO = 0.00957251
eigenvalues EBANDS = -982.62480076
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -145.42690680 eV
energy without entropy = -145.43647931 energy(sigma->0) = -145.43009764
exchange ACFDT corr. = 0.00487682 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6599798E+00 (-0.3584993E+00)
number of electron 88.0000111 magnetization
augmentation part 15.9301286 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.47888425
-exchange EXHF = 239.22083867
-V(xc)+E(xc) XCENC = 239.37514219
PAW double counting = 15550.38283975 -15513.72765067
entropy T*S EENTRO = 0.00547776
eigenvalues EBANDS = -984.55034996
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.08688657 eV
energy without entropy = -146.09236432 energy(sigma->0) = -146.08871249
exchange ACFDT corr. = 0.00837097 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2692115E+00 (-0.1399602E+00)
number of electron 88.0000111 magnetization
augmentation part 15.9296053 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.57794326
-exchange EXHF = 239.23837232
-V(xc)+E(xc) XCENC = 239.38377879
PAW double counting = 15580.00972229 -15543.34614360
entropy T*S EENTRO = 0.00427040
eigenvalues EBANDS = -984.75096761
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.35609810 eV
energy without entropy = -146.36036850 energy(sigma->0) = -146.35752156
exchange ACFDT corr. = 0.00284513 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1061267E+00 (-0.5676519E-01)
number of electron 88.0000111 magnetization
augmentation part 15.9293034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.84775296
-exchange EXHF = 239.25757206
-V(xc)+E(xc) XCENC = 239.39644328
PAW double counting = 15600.03253121 -15563.35933890
entropy T*S EENTRO = 0.00380471
eigenvalues EBANDS = -984.62755505
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.46222475 eV
energy without entropy = -146.46602946 energy(sigma->0) = -146.46349299
exchange ACFDT corr. = 0.00175489 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4340153E-01 (-0.2291511E-01)
number of electron 88.0000111 magnetization
augmentation part 15.9290617 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.80094669
-exchange EXHF = 239.25562437
-V(xc)+E(xc) XCENC = 239.39200482
PAW double counting = 15603.00285034 -15566.32638851
entropy T*S EENTRO = 0.00359862
eigenvalues EBANDS = -984.71418053
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.50562628 eV
energy without entropy = -146.50922490 energy(sigma->0) = -146.50682582
exchange ACFDT corr. = 0.00142659 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1751412E-01 (-0.9106207E-02)
number of electron 88.0000111 magnetization
augmentation part 15.9290766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.66011569
-exchange EXHF = 239.24875539
-V(xc)+E(xc) XCENC = 239.38409030
PAW double counting = 15598.38555942 -15561.71004378
entropy T*S EENTRO = 0.00349936
eigenvalues EBANDS = -984.85658988
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.52314041 eV
energy without entropy = -146.52663977 energy(sigma->0) = -146.52430686
exchange ACFDT corr. = 0.00128943 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7031388E-02 (-0.3680997E-02)
number of electron 88.0000111 magnetization
augmentation part 15.9292985 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.61936524
-exchange EXHF = 239.24862299
-V(xc)+E(xc) XCENC = 239.38242481
PAW double counting = 15592.84761135 -15556.17371117
entropy T*S EENTRO = 0.00344517
eigenvalues EBANDS = -984.90085910
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53017179 eV
energy without entropy = -146.53361697 energy(sigma->0) = -146.53132019
exchange ACFDT corr. = 0.00122927 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2859366E-02 (-0.1486120E-02)
number of electron 88.0000111 magnetization
augmentation part 15.9295318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.64288370
-exchange EXHF = 239.25220695
-V(xc)+E(xc) XCENC = 239.38428471
PAW double counting = 15588.90080788 -15552.22880083
entropy T*S EENTRO = 0.00341594
eigenvalues EBANDS = -984.88369655
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53303116 eV
energy without entropy = -146.53644710 energy(sigma->0) = -146.53416981
exchange ACFDT corr. = 0.00119762 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1160786E-02 (-0.6123955E-03)
number of electron 88.0000111 magnetization
augmentation part 15.9297093 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.65596605
-exchange EXHF = 239.25456894
-V(xc)+E(xc) XCENC = 239.38539582
PAW double counting = 15586.75098282 -15550.08110362
entropy T*S EENTRO = 0.00340327
eigenvalues EBANDS = -984.87309101
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53419195 eV
energy without entropy = -146.53759521 energy(sigma->0) = -146.53532637
exchange ACFDT corr. = 0.00118083 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4845928E-03 (-0.2627341E-03)
number of electron 88.0000111 magnetization
augmentation part 15.9298449 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.65043495
-exchange EXHF = 239.25521838
-V(xc)+E(xc) XCENC = 239.38530770
PAW double counting = 15585.93029833 -15549.26238543
entropy T*S EENTRO = 0.00339947
eigenvalues EBANDS = -984.87768904
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53467654 eV
energy without entropy = -146.53807601 energy(sigma->0) = -146.53580970
exchange ACFDT corr. = 0.00117286 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2108508E-03 (-0.1167951E-03)
number of electron 88.0000111 magnetization
augmentation part 15.9299522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.64500535
-exchange EXHF = 239.25547268
-V(xc)+E(xc) XCENC = 239.38510102
PAW double counting = 15585.89944360 -15549.23301123
entropy T*S EENTRO = 0.00339900
eigenvalues EBANDS = -984.88189279
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53488739 eV
energy without entropy = -146.53828639 energy(sigma->0) = -146.53602039
exchange ACFDT corr. = 0.00116964 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9573604E-04 (-0.5527706E-04)
number of electron 88.0000111 magnetization
augmentation part 15.9300293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.64650308
-exchange EXHF = 239.25591104
-V(xc)+E(xc) XCENC = 239.38521506
PAW double counting = 15586.15491899 -15549.48952092
entropy T*S EENTRO = 0.00339977
eigenvalues EBANDS = -984.88000843
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53498313 eV
energy without entropy = -146.53838290 energy(sigma->0) = -146.53611638
exchange ACFDT corr. = 0.00116861 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4658441E-04 (-0.2846713E-04)
number of electron 88.0000111 magnetization
augmentation part 15.9300780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.65014218
-exchange EXHF = 239.25635398
-V(xc)+E(xc) XCENC = 239.38543740
PAW double counting = 15586.43445069 -15549.76976621
entropy T*S EENTRO = 0.00340129
eigenvalues EBANDS = -984.87636836
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53502971 eV
energy without entropy = -146.53843100 energy(sigma->0) = -146.53616347
exchange ACFDT corr. = 0.00116846 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2474847E-04 (-0.1615677E-04)
number of electron 88.0000111 magnetization
augmentation part 15.9301074 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.65192503
-exchange EXHF = 239.25661530
-V(xc)+E(xc) XCENC = 239.38556334
PAW double counting = 15586.67704561 -15550.01284165
entropy T*S EENTRO = 0.00340298
eigenvalues EBANDS = -984.87451853
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53505446 eV
energy without entropy = -146.53845743 energy(sigma->0) = -146.53618878
exchange ACFDT corr. = 0.00116883 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1448451E-04 (-0.1015799E-04)
number of electron 88.0000111 magnetization
augmentation part 15.9301265 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.65208212
-exchange EXHF = 239.25673253
-V(xc)+E(xc) XCENC = 239.38559697
PAW double counting = 15586.87811256 -15550.21423130
entropy T*S EENTRO = 0.00340437
eigenvalues EBANDS = -984.87420577
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53506894 eV
energy without entropy = -146.53847332 energy(sigma->0) = -146.53620374
exchange ACFDT corr. = 0.00116940 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9349903E-05 (-0.6967629E-05)
number of electron 88.0000111 magnetization
augmentation part 15.9301400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 599.53725439
Ewald energy TEWEN = -5769.40078862
-Hartree energ DENC = -1379.65207734
-exchange EXHF = 239.25688191
-V(xc)+E(xc) XCENC = 239.38561357
PAW double counting = 15587.02094016 -15550.35729605
entropy T*S EENTRO = 0.00340541
eigenvalues EBANDS = -984.87407711
atomic energy EATOM = 6872.54513944
---------------------------------------------------
free energy TOTEN = -146.53507829 eV
energy without entropy = -146.53848370 energy(sigma->0) = -146.53621343
exchange ACFDT corr. = 0.00116993 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8858
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
1 -64.4673 2 -64.4672 3 -64.4673 4 -64.4672 5 -64.0461
6 -64.0462 7 -64.0461 8 -64.0462 9 -33.5111 10 -33.5111
11 -33.5111 12 -33.5111
E-fermi : 2.0815 XC(G=0): -9.3588 alpha+bet :-12.0425
Fermi energy: 2.0815409894
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.1359 2.00000
2 -29.1028 2.00000
3 -29.0803 2.00000
4 -28.8465 2.00000
5 -28.7708 2.00000
6 -28.7313 2.00000
7 -28.6993 2.00000
8 -28.6647 2.00000
9 -28.6251 2.00000
10 -28.6123 2.00000
11 -28.5606 2.00000
12 -28.4955 2.00000
13 -17.7743 2.00000
14 -16.3457 2.00000
15 -16.1636 2.00000
16 -16.1554 2.00000
17 -15.5795 2.00000
18 -15.5451 2.00000
19 -15.4377 2.00000
20 -15.3085 2.00000
21 -3.9071 2.00000
22 -3.7818 2.00000
23 -3.2650 2.00000
24 -3.0434 2.00000
25 -2.9349 2.00000
26 -2.5147 2.00000
27 -1.6825 2.00000
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k-point 14 : 0.3333 0.3333 -0.3333
band No. band energies occupation
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2 -29.0758 2.00000
3 -29.0464 2.00000
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5 -28.7991 2.00000
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28 -1.7067 2.00000
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41 0.9059 2.00000
42 0.9897 2.00000
43 1.2212 2.00000
44 1.3763 2.00001
45 8.2242 0.00000
46 8.3357 0.00000
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56 11.4896 0.00000
57 12.2549 0.00000
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59 13.2706 0.00000
60 13.3568 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
11.229 -13.591 -0.000 0.003 -0.012 0.000 -0.004 0.015
-13.591 16.462 0.000 -0.004 0.015 -0.000 0.005 -0.019
-0.000 0.000 -7.294 0.009 0.001 8.523 -0.012 -0.002
0.003 -0.004 0.009 -7.291 0.005 -0.012 8.519 -0.006
-0.012 0.015 0.001 0.005 -7.289 -0.002 -0.006 8.516
0.000 -0.000 8.523 -0.012 -0.002 -9.738 0.016 0.002
-0.004 0.005 -0.012 8.519 -0.006 0.016 -9.733 0.008
0.015 -0.019 -0.002 -0.006 8.516 0.002 0.008 -9.729
total augmentation occupancy for first ion, spin component: 1
2.954 0.526 0.002 -0.013 0.034 0.001 -0.005 0.015
0.526 0.111 0.000 -0.010 0.035 0.000 -0.002 0.008
0.002 0.000 2.309 -0.022 -0.014 0.326 -0.013 -0.004
-0.013 -0.010 -0.022 2.312 0.004 -0.013 0.325 -0.003
0.034 0.035 -0.014 0.004 2.269 -0.004 -0.003 0.312
0.001 0.000 0.326 -0.013 -0.004 0.051 -0.004 -0.001
-0.005 -0.002 -0.013 0.325 -0.003 -0.004 0.050 -0.001
0.015 0.008 -0.004 -0.003 0.312 -0.001 -0.001 0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1946.12401 -1934.20239 -1889.08286 0.00000 -0.00000 204.44548
Hartree 446.93604 444.45278 488.26350 -0.00005 -0.00031 105.88251
E(xc) -306.35831 -306.31986 -306.22630 -0.00001 0.00001 0.08618
Local 11.24050 -0.43299 -88.56662 0.00085 0.00047 -310.98692
n-local -331.06457 -330.79714 -332.67959 -0.00020 0.00001 -0.27806
augment 109.92096 110.35056 110.37355 -0.00006 -0.00008 0.47547
Kinetic 1543.61045 1544.35906 1546.73792 -0.00055 0.00115 0.39383
Fock -135.54415 -135.46295 -135.66101 0.00011 -0.00006 -0.12073
-------------------------------------------------------------------------------------
Total -7.8458371 -8.5156644 -7.3041441 0.0000864 0.0011942 -0.1022334
in kB -90.8410698 -98.5964984 -84.5692126 0.0009999 0.0138267 -1.1836837
external PRESSURE = -91.3355936 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.39 kB
total pressure = -86.95 kB
Total+kin. -83.828 -94.784 -82.225 0.395 -0.622 0.432
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.548E+02 -.117E+02 0.308E+01 -.594E+02 0.117E+02 -.196E+01 0.399E+01 0.667E-02 -.107E+01
-.548E+02 -.117E+02 -.308E+01 0.594E+02 0.117E+02 0.196E+01 -.399E+01 0.644E-02 0.107E+01
-.548E+02 0.117E+02 -.308E+01 0.594E+02 -.117E+02 0.196E+01 -.399E+01 -.666E-02 0.107E+01
0.548E+02 0.117E+02 0.308E+01 -.594E+02 -.117E+02 -.196E+01 0.399E+01 -.646E-02 -.107E+01
0.273E+02 0.102E+02 0.433E+02 -.283E+02 -.103E+02 -.470E+02 0.583E+00 0.293E+00 0.321E+01
-.273E+02 0.102E+02 -.433E+02 0.283E+02 -.103E+02 0.470E+02 -.582E+00 0.291E+00 -.321E+01
-.273E+02 -.102E+02 -.433E+02 0.283E+02 0.103E+02 0.470E+02 -.583E+00 -.293E+00 -.321E+01
0.273E+02 -.102E+02 0.433E+02 -.283E+02 0.103E+02 -.470E+02 0.582E+00 -.291E+00 0.321E+01
0.226E+02 0.332E+02 -.368E+02 -.247E+02 -.329E+02 0.355E+02 0.209E+01 -.381E+00 0.126E+01
-.226E+02 0.332E+02 0.368E+02 0.247E+02 -.329E+02 -.355E+02 -.209E+01 -.381E+00 -.126E+01
-.226E+02 -.332E+02 0.368E+02 0.247E+02 0.329E+02 -.355E+02 -.209E+01 0.381E+00 -.126E+01
0.226E+02 -.332E+02 -.368E+02 -.247E+02 0.329E+02 0.355E+02 0.209E+01 0.380E+00 0.126E+01
-----------------------------------------------------------------------------------------------
0.618E-04 0.505E-04 0.122E-03 0.782E-13 0.426E-13 0.213E-13 -.774E-04 -.127E-03 -.203E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.88420 3.93128 2.50318 0.004143 -0.040156 -0.099390
2.80447 1.33843 0.10376 -0.004769 -0.040252 0.099762
2.37513 1.25442 2.71069 -0.004135 0.040143 0.099387
1.45487 3.84727 5.11011 0.004773 0.040264 -0.099775
0.08206 1.71958 1.80765 -0.363081 0.196438 -0.014396
4.60661 4.31243 0.79929 0.363687 0.194233 0.015602
4.17728 3.46612 3.40622 0.363098 -0.196447 0.014383
-0.34727 0.87327 4.41458 -0.363720 -0.194227 -0.015614
1.23141 0.20587 1.08448 0.016796 0.049321 -0.077707
3.45726 2.79872 1.52245 -0.017048 0.049148 0.078782
3.02793 4.97983 4.12938 -0.016813 -0.049392 0.077670
0.80208 2.38698 3.69142 0.017043 -0.049160 -0.078812
-----------------------------------------------------------------------------------
total drift: -0.000026 -0.000088 -0.000107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -146.5350782938 eV
energy without entropy= -146.5384836998 energy(sigma->0) = -146.53621343
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 793716346 0 0
RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -146.535078 see above
kinetic energy EKIN = 0.577137
kin. lattice EKIN_LAT= 0.000000 (temperature 405.90 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -145.957942 eV
maximum distance moved by ions : 0.46E-02
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1534829E+01 (-0.1408817E+01)
number of electron 88.0000083 magnetization
augmentation part 15.9167761 magnetization
free energy = -0.145000240206E+03 energy without entropy= -0.145003512774E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1039049E+01 (-0.6614394E+00)
number of electron 88.0000083 magnetization
augmentation part 15.9243208 magnetization
free energy = -0.146039289521E+03 energy without entropy= -0.146042573941E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4109002E+00 (-0.1396571E+00)
number of electron 88.0000083 magnetization
augmentation part 15.9291375 magnetization
free energy = -0.146450189701E+03 energy without entropy= -0.146453385170E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6604918E-01 (-0.2284752E-01)
number of electron 88.0000083 magnetization
augmentation part 15.9301981 magnetization
free energy = -0.146516238881E+03 energy without entropy= -0.146519363490E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6168216E-02 (-0.1224758E-01)
number of electron 88.0000083 magnetization
augmentation part 15.9294655 magnetization
free energy = -0.146522407097E+03 energy without entropy= -0.146525494609E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6986212E-02 (-0.9417328E-02)
number of electron 88.0000083 magnetization
augmentation part 15.9288838 magnetization
free energy = -0.146529393309E+03 energy without entropy= -0.146532456744E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6272727E-02 (-0.4251043E-02)
number of electron 88.0000083 magnetization
augmentation part 15.9288040 magnetization
free energy = -0.146535666036E+03 energy without entropy= -0.146538714249E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2595843E-02 (-0.1161375E-02)
number of electron 88.0000083 magnetization
augmentation part 15.9289208 magnetization
free energy = -0.146538261879E+03 energy without entropy= -0.146541304770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6121133E-03 (-0.3151801E-03)
number of electron 88.0000083 magnetization
augmentation part 15.9290133 magnetization
free energy = -0.146538873993E+03 energy without entropy= -0.146541916580E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1552588E-03 (-0.1356516E-03)
number of electron 88.0000083 magnetization
augmentation part 15.9290621 magnetization
free energy = -0.146539029251E+03 energy without entropy= -0.146542071895E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7945061E-04 (-0.7432603E-04)
number of electron 88.0000083 magnetization
augmentation part 15.9290903 magnetization
free energy = -0.146539108702E+03 energy without entropy= -0.146542151080E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4801052E-04 (-0.3338750E-04)
number of electron 88.0000083 magnetization
augmentation part 15.9291044 magnetization
free energy = -0.146539156713E+03 energy without entropy= -0.146542199240E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2091168E-04 (-0.1129956E-04)
number of electron 88.0000083 magnetization
augmentation part 15.9291110 magnetization
free energy = -0.146539177624E+03 energy without entropy= -0.146542220595E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6568443E-05 (-0.3445562E-05)
number of electron 88.0000083 magnetization
augmentation part 15.9291176 magnetization
free energy = -0.146539184193E+03 energy without entropy= -0.146542227425E+03
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9560
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
1 -64.4904 2 -64.4577 3 -64.4617 4 -64.4902 5 -64.0172
6 -64.0689 7 -64.0429 8 -64.0327 9 -33.5439 10 -33.4720
11 -33.5593 12 -33.4898
E-fermi : 2.1052 XC(G=0): -9.3601 alpha+bet :-12.0425
Fermi energy: 2.1051764891
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.1435 2.00000
2 -29.1042 2.00000
3 -29.0832 2.00000
4 -28.8518 2.00000
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42 1.4233 2.00002
43 1.7665 2.03769
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -29.0888 2.00000
2 -29.0229 2.00000
3 -28.9997 2.00000
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5 -28.7857 2.00000
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43 1.4306 2.00002
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60 12.5111 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -29.0743 2.00000
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3 -28.9750 2.00000
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k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
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2 -29.0014 2.00000
3 -28.9790 2.00000
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k-point 5 : -0.3333 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
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1935.53222 -1935.82670 -1900.61231 0.94260 11.21657 205.76556
Hartree 450.91818 443.56571 482.54452 -0.51677 5.05188 106.40529
E(xc) -306.34727 -306.29142 -306.19202 -0.00235 -0.00536 0.08289
Local -3.11768 1.93825 -71.51834 -0.22465 -16.26549 -312.66534
n-local -331.02532 -330.76907 -332.70500 0.02278 0.02493 -0.24808
augment 109.92295 110.35842 110.36841 -0.01378 0.03023 0.45040
Kinetic 1543.10911 1544.41706 1546.64231 -0.32044 -0.08904 -0.03530
Fock -135.52434 -135.44475 -135.64368 0.00201 0.00083 -0.11575
-------------------------------------------------------------------------------------
Total -8.0593302 -8.5152496 -7.5788658 -0.1105960 -0.0354483 -0.3603223
in kB -93.3129463 -98.5916956 -87.7500090 -1.2805085 -0.4104297 -4.1719021
external PRESSURE = -93.2182169 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.52 kB
total pressure = -88.70 kB
Total+kin. -85.930 -94.721 -85.435 -0.962 -1.035 -2.446
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.534E+02 -.131E+02 0.651E+01 -.580E+02 0.130E+02 -.556E+01 0.404E+01 0.815E-01 -.107E+01
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0.538E+02 0.117E+02 0.109E+01 -.585E+02 -.118E+02 -.156E+00 0.417E+01 0.165E+00 -.798E+00
0.227E+02 0.140E+02 0.425E+02 -.237E+02 -.147E+02 -.460E+02 0.723E+00 0.707E+00 0.304E+01
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-.221E+02 -.136E+02 -.450E+02 0.225E+02 0.139E+02 0.489E+02 -.276E+00 -.204E+00 -.337E+01
0.235E+02 -.977E+01 0.419E+02 -.243E+02 0.100E+02 -.457E+02 0.601E+00 -.378E+00 0.335E+01
0.187E+02 0.292E+02 -.353E+02 -.209E+02 -.288E+02 0.339E+02 0.218E+01 -.298E+00 0.122E+01
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-.229E+02 -.321E+02 0.370E+02 0.250E+02 0.319E+02 -.357E+02 -.204E+01 0.314E+00 -.127E+01
0.202E+02 -.284E+02 -.397E+02 -.223E+02 0.280E+02 0.383E+02 0.214E+01 0.281E+00 0.136E+01
-----------------------------------------------------------------------------------------------
-.120E+00 -.763E+00 -.916E-01 0.355E-14 0.391E-13 0.142E-13 0.986E-01 0.665E+00 0.979E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.88281 3.93047 2.51961 0.046370 0.052843 -0.273558
2.82333 1.34404 0.10704 -0.224801 -0.164110 0.010625
2.36190 1.26085 2.70753 0.038026 -0.108953 0.108584
1.44717 3.85072 5.10980 0.103757 0.080200 0.027299
0.06055 1.71291 1.80350 -0.105012 0.105971 -0.003513
4.62087 4.30652 0.80409 0.197033 0.192646 -0.083416
4.18244 3.44829 3.40942 0.131371 0.073325 0.060587
-0.35232 0.86691 4.40669 -0.183124 -0.179836 0.096565
1.23392 0.20544 1.08558 -0.027062 0.160652 -0.093466
3.45956 2.80249 1.52155 -0.053058 -0.041284 0.129991
3.02683 4.97690 4.13019 0.040455 -0.013646 0.082518
0.79931 2.38855 3.68932 0.030633 -0.172688 -0.056123
-----------------------------------------------------------------------------------
total drift: -0.005412 -0.014880 0.006095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -146.5391841927 eV
energy without entropy= -146.5422274250 energy(sigma->0) = -146.54019860
d Force = 0.4594899E-02[-0.891E-02, 0.181E-01] d Energy = 0.4105899E-02 0.489E-03
d Force = 0.2561952E+01[ 0.236E+01, 0.276E+01] d Ewald = 0.2561788E+01 0.164E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -146.539184 see above
kinetic energy EKIN = 0.581636
kin. lattice EKIN_LAT= 0.000000 (temperature 409.06 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -145.957548 eV
maximum distance moved by ions : 0.46E-02
Prediction of Wavefunctions ALPHA= 0.992 BETA= 0.000
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3383758E-01 (-0.1252605E-01)
number of electron 88.0000066 magnetization
augmentation part 15.9327005 magnetization
free energy = -0.146505340047E+03 energy without entropy= -0.146508086970E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7610808E-02 (-0.3549663E-02)
number of electron 88.0000066 magnetization
augmentation part 15.9261666 magnetization
free energy = -0.146512950855E+03 energy without entropy= -0.146515700320E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2194290E-02 (-0.1403910E-02)
number of electron 88.0000066 magnetization
augmentation part 15.9262163 magnetization
free energy = -0.146515145145E+03 energy without entropy= -0.146517903395E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7660007E-03 (-0.2423200E-03)
number of electron 88.0000066 magnetization
augmentation part 15.9275001 magnetization
free energy = -0.146515911145E+03 energy without entropy= -0.146518675630E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9706255E-04 (-0.1556929E-03)
number of electron 88.0000066 magnetization
augmentation part 15.9281153 magnetization
free energy = -0.146516008208E+03 energy without entropy= -0.146518776549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9890993E-04 (-0.9478009E-04)
number of electron 88.0000066 magnetization
augmentation part 15.9281394 magnetization
free energy = -0.146516107118E+03 energy without entropy= -0.146518879291E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6409431E-04 (-0.4574209E-04)
number of electron 88.0000066 magnetization
augmentation part 15.9281798 magnetization
free energy = -0.146516171212E+03 energy without entropy= -0.146518946629E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3135648E-04 (-0.1571993E-04)
number of electron 88.0000066 magnetization
augmentation part 15.9282790 magnetization
free energy = -0.146516202569E+03 energy without entropy= -0.146518979877E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1037835E-04 (-0.5891917E-05)
number of electron 88.0000066 magnetization
augmentation part 15.9283367 magnetization
free energy = -0.146516212947E+03 energy without entropy= -0.146518991216E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4013133E-05 (-0.2585058E-05)
number of electron 88.0000066 magnetization
augmentation part 15.9283375 magnetization
free energy = -0.146516216960E+03 energy without entropy= -0.146518995900E+03
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9567
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
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6 -64.0901 7 -64.0416 8 -64.0183 9 -33.5724 10 -33.4340
11 -33.6026 12 -33.4682
E-fermi : 2.1279 XC(G=0): -9.3612 alpha+bet :-12.0425
Fermi energy: 2.1278861305
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k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
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k-point 5 : -0.3333 0.3333 0.0000
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band No. band energies occupation
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k-point 7 : 0.3333 0.0000 0.3333
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
11.236 -13.600 -0.000 0.002 -0.012 0.000 -0.003 0.015
-13.600 16.474 0.000 -0.003 0.015 -0.000 0.004 -0.020
-0.000 0.000 -7.303 0.009 -0.001 8.535 -0.012 0.002
0.002 -0.003 0.009 -7.301 0.004 -0.012 8.533 -0.005
-0.012 0.015 -0.001 0.004 -7.299 0.002 -0.005 8.529
0.000 -0.000 8.535 -0.012 0.002 -9.755 0.016 -0.002
-0.003 0.004 -0.012 8.533 -0.005 0.016 -9.752 0.007
0.015 -0.020 0.002 -0.005 8.529 -0.002 0.007 -9.748
total augmentation occupancy for first ion, spin component: 1
2.954 0.526 0.001 -0.006 0.034 0.000 -0.002 0.015
0.526 0.112 0.001 -0.008 0.036 0.000 -0.001 0.008
0.001 0.001 2.309 -0.020 -0.009 0.326 -0.012 -0.001
-0.006 -0.008 -0.020 2.313 0.004 -0.012 0.325 -0.003
0.034 0.036 -0.009 0.004 2.269 -0.000 -0.003 0.313
0.000 0.000 0.326 -0.012 -0.000 0.050 -0.003 -0.000
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0.015 0.008 -0.001 -0.003 0.313 -0.000 -0.001 0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1924.58392 -1937.44455 -1912.07820 1.73177 22.18029 207.12704
Hartree 455.09724 442.75942 476.98943 -1.01675 10.02786 106.92727
E(xc) -306.34425 -306.27046 -306.16492 -0.00384 -0.01040 0.07944
Local -17.97285 4.27884 -54.65589 -0.35358 -32.21486 -314.38513
n-local -331.01101 -330.76349 -332.75400 0.04624 0.04845 -0.22003
augment 109.92127 110.35645 110.35620 -0.02456 0.06123 0.42663
Kinetic 1542.70302 1544.51125 1546.61171 -0.63188 -0.16603 -0.44207
Fock -135.50855 -135.42952 -135.63042 0.00390 0.00135 -0.11119
-------------------------------------------------------------------------------------
Total -8.1617993 -8.4647984 -7.7888418 -0.2486973 -0.0721107 -0.5980357
in kB -94.4993596 -98.0075589 -90.1811641 -2.8794800 -0.8349161 -6.9242077
external PRESSURE = -94.2293609 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.46 kB
total pressure = -89.77 kB
Total+kin. -87.094 -94.222 -87.997 -2.586 -1.421 -5.189
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.519E+02 -.143E+02 0.976E+01 -.565E+02 0.143E+02 -.899E+01 0.411E+01 0.149E+00 -.106E+01
-.479E+02 -.855E+01 -.504E+00 0.525E+02 0.851E+01 -.747E+00 -.444E+01 -.203E+00 0.103E+01
-.541E+02 0.151E+02 -.339E+01 0.591E+02 -.150E+02 0.262E+01 -.427E+01 -.317E+00 0.778E+00
0.527E+02 0.119E+02 -.784E+00 -.575E+02 -.122E+02 0.153E+01 0.436E+01 0.323E+00 -.530E+00
0.181E+02 0.179E+02 0.418E+02 -.189E+02 -.191E+02 -.450E+02 0.861E+00 0.114E+01 0.287E+01
-.228E+02 0.108E+02 -.395E+02 0.240E+02 -.113E+02 0.428E+02 -.105E+01 0.526E+00 -.303E+01
-.168E+02 -.169E+02 -.466E+02 0.166E+02 0.174E+02 0.507E+02 0.289E-01 -.117E+00 -.353E+01
0.196E+02 -.961E+01 0.407E+02 -.203E+02 0.100E+02 -.445E+02 0.607E+00 -.467E+00 0.347E+01
0.149E+02 0.251E+02 -.340E+02 -.172E+02 -.247E+02 0.326E+02 0.227E+01 -.210E+00 0.119E+01
-.104E+02 0.216E+02 0.376E+02 0.127E+02 -.219E+02 -.362E+02 -.247E+01 0.111E+00 -.117E+01
-.231E+02 -.309E+02 0.373E+02 0.251E+02 0.308E+02 -.359E+02 -.200E+01 0.242E+00 -.129E+01
0.176E+02 -.236E+02 -.426E+02 -.198E+02 0.231E+02 0.411E+02 0.218E+01 0.184E+00 0.147E+01
-----------------------------------------------------------------------------------------------
-.223E+00 -.153E+01 -.215E+00 0.114E-12 0.284E-13 -.142E-13 0.190E+00 0.136E+01 0.215E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.88154 3.92980 2.53537 0.093355 0.137163 -0.454079
2.84166 1.34925 0.11034 -0.451466 -0.282350 -0.083636
2.34876 1.26701 2.70464 0.092044 -0.250059 0.108512
1.43972 3.85436 5.10955 0.208251 0.105260 0.149706
0.03879 1.70650 1.79934 0.196249 0.019977 0.014864
4.63561 4.30107 0.80869 0.000701 0.181128 -0.172037
4.18791 3.43063 3.41276 -0.121558 0.358398 0.087917
-0.35781 0.86012 4.39903 0.007286 -0.143192 0.204341
1.23642 0.20504 1.08666 -0.076647 0.266895 -0.108365
3.46185 2.80624 1.52067 -0.091628 -0.121519 0.179242
3.02575 4.97397 4.13101 0.092080 0.027477 0.098327
0.79656 2.39009 3.68722 0.051801 -0.301026 -0.024393
-----------------------------------------------------------------------------------
total drift: 0.000467 -0.001848 0.000400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -146.5162169601 eV
energy without entropy= -146.5189958995 energy(sigma->0) = -146.51714327
d Force =-0.2251177E-01[-0.371E-01,-0.791E-02] d Energy =-0.2296723E-01 0.455E-03
d Force = 0.2135541E+01[ 0.194E+01, 0.233E+01] d Ewald = 0.2135389E+01 0.153E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -146.516217 see above
kinetic energy EKIN = 0.559307
kin. lattice EKIN_LAT= 0.000000 (temperature 393.36 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -145.956910 eV
maximum distance moved by ions : 0.45E-02
Prediction of Wavefunctions ALPHA= 1.845 BETA=-0.876
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4880638E-01 (-0.1177341E-02)
number of electron 88.0000051 magnetization
augmentation part 15.9280181 magnetization
free energy = -0.146467406564E+03 energy without entropy= -0.146470003764E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8593144E-03 (-0.5939825E-03)
number of electron 88.0000051 magnetization
augmentation part 15.9274839 magnetization
free energy = -0.146468265879E+03 energy without entropy= -0.146470864623E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4271531E-03 (-0.2509791E-03)
number of electron 88.0000051 magnetization
augmentation part 15.9274761 magnetization
free energy = -0.146468693032E+03 energy without entropy= -0.146471296020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1842738E-03 (-0.1113217E-03)
number of electron 88.0000051 magnetization
augmentation part 15.9275740 magnetization
free energy = -0.146468877306E+03 energy without entropy= -0.146471483164E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8630789E-04 (-0.5809342E-04)
number of electron 88.0000051 magnetization
augmentation part 15.9276216 magnetization
free energy = -0.146468963614E+03 energy without entropy= -0.146471570821E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4620217E-04 (-0.2998975E-04)
number of electron 88.0000051 magnetization
augmentation part 15.9276361 magnetization
free energy = -0.146469009816E+03 energy without entropy= -0.146471617997E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2400390E-04 (-0.1432687E-04)
number of electron 88.0000051 magnetization
augmentation part 15.9276547 magnetization
free energy = -0.146469033820E+03 energy without entropy= -0.146471642796E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1150184E-04 (-0.6568221E-05)
number of electron 88.0000051 magnetization
augmentation part 15.9276702 magnetization
free energy = -0.146469045321E+03 energy without entropy= -0.146471654734E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5332720E-05 (-0.3106986E-05)
number of electron 88.0000051 magnetization
augmentation part 15.9276755 magnetization
free energy = -0.146469050654E+03 energy without entropy= -0.146471660236E+03
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.9366
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
1 -64.5368 2 -64.4378 3 -64.4533 4 -64.5345 5 -63.9613
6 -64.1098 7 -64.0444 8 -64.0030 9 -33.5949 10 -33.3999
11 -33.6388 12 -33.4486
E-fermi : 2.1486 XC(G=0): -9.3621 alpha+bet :-12.0425
Fermi energy: 2.1485763331
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.1643 2.00000
2 -29.1104 2.00000
3 -29.0923 2.00000
4 -28.8710 2.00000
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6 -28.7638 2.00000
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14 -16.3642 2.00000
15 -16.2097 2.00000
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29 -1.2203 2.00000
30 -1.0148 2.00000
31 -0.9731 2.00000
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43 1.7533 2.01722
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59 12.0530 0.00000
60 12.6277 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -29.1013 2.00000
2 -29.0482 2.00000
3 -29.0078 2.00000
4 -28.9006 2.00000
5 -28.8174 2.00000
6 -28.7882 2.00000
7 -28.7423 2.00000
8 -28.6805 2.00000
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10 -28.6045 2.00000
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12 -28.5389 2.00000
13 -17.3398 2.00000
14 -16.2300 2.00000
15 -16.2006 2.00000
16 -16.1496 2.00000
17 -15.9036 2.00000
18 -15.5426 2.00000
19 -15.4735 2.00000
20 -15.4365 2.00000
21 -3.9174 2.00000
22 -3.4883 2.00000
23 -2.9281 2.00000
24 -2.8888 2.00000
25 -2.8285 2.00000
26 -2.5149 2.00000
27 -1.8317 2.00000
28 -1.7985 2.00000
29 -1.3742 2.00000
30 -1.2823 2.00000
31 -0.7831 2.00000
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36 0.3701 2.00000
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38 0.5359 2.00000
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40 1.0065 2.00000
41 1.2191 2.00000
42 1.4358 2.00001
43 1.4837 2.00003
44 1.9564 2.04121
45 7.8012 0.00000
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58 11.7993 0.00000
59 12.1336 0.00000
60 12.5397 0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -29.1049 2.00000
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total charge-density along one line
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total augmentation occupancy for first ion, spin component: 1
2.955 0.526 0.000 -0.003 0.034 0.000 -0.001 0.015
0.526 0.112 0.001 -0.008 0.036 0.000 -0.000 0.008
0.000 0.001 2.310 -0.019 -0.006 0.326 -0.012 0.001
-0.003 -0.008 -0.019 2.314 0.004 -0.012 0.326 -0.002
0.034 0.036 -0.006 0.004 2.269 0.001 -0.002 0.313
0.000 0.000 0.326 -0.012 0.001 0.050 -0.003 0.000
-0.001 -0.000 -0.012 0.326 -0.002 -0.003 0.050 -0.001
0.015 0.008 0.001 -0.002 0.313 0.000 -0.001 0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1913.82334 -1938.93584 -1922.99878 2.08673 32.69221 208.32387
Hartree 459.25385 442.07821 471.83079 -1.60377 14.84488 107.37160
E(xc) -306.34706 -306.25605 -306.14418 -0.00433 -0.01495 0.07624
Local -32.58880 6.41558 -38.69567 -0.01111 -47.56367 -315.87403
n-local -331.03037 -330.78297 -332.82484 0.06954 0.06987 -0.19656
augment 109.91435 110.34788 110.33933 -0.03172 0.09165 0.40454
Kinetic 1542.39322 1544.64715 1546.64662 -0.92263 -0.22541 -0.81954
Fock -135.49719 -135.41837 -135.62129 0.00546 0.00140 -0.10725
-------------------------------------------------------------------------------------
Total -8.1880873 -8.3671513 -7.9307783 -0.4118286 -0.1040144 -0.8211277
in kB -94.8037278 -96.8769761 -91.8245399 -4.7682546 -1.2043052 -9.5072222
external PRESSURE = -94.5017479 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.18 kB
total pressure = -90.32 kB
Total+kin. -87.778 -93.320 -89.864 -4.442 -1.730 -7.870
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.505E+02 -.153E+02 0.127E+02 -.551E+02 0.153E+02 -.121E+02 0.417E+01 0.204E+00 -.106E+01
-.446E+02 -.731E+01 0.812E+00 0.493E+02 0.727E+01 -.213E+01 -.466E+01 -.284E+00 0.101E+01
-.538E+02 0.164E+02 -.344E+01 0.590E+02 -.162E+02 0.281E+01 -.440E+01 -.444E+00 0.639E+00
0.515E+02 0.123E+02 -.240E+01 -.565E+02 -.127E+02 0.295E+01 0.455E+01 0.464E+00 -.276E+00
0.136E+02 0.216E+02 0.409E+02 -.142E+02 -.235E+02 -.439E+02 0.988E+00 0.157E+01 0.273E+01
-.205E+02 0.115E+02 -.379E+02 0.217E+02 -.121E+02 0.410E+02 -.126E+01 0.649E+00 -.293E+01
-.117E+02 -.198E+02 -.479E+02 0.109E+02 0.205E+02 0.522E+02 0.328E+00 -.341E-01 -.368E+01
0.158E+02 -.970E+01 0.397E+02 -.163E+02 0.102E+02 -.435E+02 0.593E+00 -.547E+00 0.359E+01
0.113E+02 0.209E+02 -.329E+02 -.138E+02 -.205E+02 0.315E+02 0.235E+01 -.118E+00 0.117E+01
-.459E+01 0.160E+02 0.379E+02 0.707E+01 -.166E+02 -.365E+02 -.265E+01 0.346E+00 -.112E+01
-.231E+02 -.298E+02 0.375E+02 0.251E+02 0.298E+02 -.361E+02 -.196E+01 0.171E+00 -.130E+01
0.151E+02 -.190E+02 -.453E+02 -.172E+02 0.186E+02 0.437E+02 0.222E+01 0.987E-01 0.157E+01
-----------------------------------------------------------------------------------------------
-.308E+00 -.234E+01 -.356E+00 0.711E-14 0.000E+00 0.142E-13 0.263E+00 0.208E+01 0.350E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.88048 3.92945 2.55004 0.137248 0.207978 -0.617500
2.85889 1.35379 0.11345 -0.654557 -0.382491 -0.170721
2.33584 1.27257 2.70200 0.143705 -0.370501 0.100941
1.43277 3.85826 5.10967 0.306951 0.117191 0.254953
0.01751 1.70013 1.79522 0.478247 -0.066669 0.036417
4.65035 4.29606 0.81287 -0.184000 0.155414 -0.242236
4.19309 3.41384 3.41632 -0.365184 0.616682 0.104732
-0.36328 0.85299 4.39186 0.182454 -0.101610 0.291490
1.23890 0.20470 1.08772 -0.127975 0.367205 -0.124568
3.46412 2.80997 1.51983 -0.134258 -0.190442 0.222680
3.02468 4.97105 4.13185 0.137828 0.077085 0.123299
0.79381 2.39157 3.68510 0.082123 -0.431219 0.018886
-----------------------------------------------------------------------------------
total drift: 0.002582 -0.001378 -0.001628
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -146.4690506542 eV
energy without entropy= -146.4716602362 energy(sigma->0) = -146.46992051
d Force =-0.4744735E-01[-0.602E-01,-0.347E-01] d Energy =-0.4716631E-01-0.281E-03
d Force = 0.1651368E+01[ 0.148E+01, 0.183E+01] d Ewald = 0.1651238E+01 0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -146.469051 see above
kinetic energy EKIN = 0.512287
kin. lattice EKIN_LAT= 0.000000 (temperature 360.29 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -145.956764 eV
maximum distance moved by ions : 0.43E-02
Prediction of Wavefunctions ALPHA= 2.184 BETA=-1.205
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6760185E-01 (-0.2163026E-02)
number of electron 88.0000015 magnetization
augmentation part 15.9249361 magnetization
free energy = -0.146401443474E+03 energy without entropy= -0.146403948845E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1563082E-02 (-0.1042960E-02)
number of electron 88.0000015 magnetization
augmentation part 15.9273022 magnetization
free energy = -0.146403006555E+03 energy without entropy= -0.146405514209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7462471E-03 (-0.4835315E-03)
number of electron 88.0000015 magnetization
augmentation part 15.9277087 magnetization
free energy = -0.146403752803E+03 energy without entropy= -0.146406262426E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3338070E-03 (-0.1702844E-03)
number of electron 88.0000015 magnetization
augmentation part 15.9274264 magnetization
free energy = -0.146404086610E+03 energy without entropy= -0.146406597378E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1179313E-03 (-0.7491680E-04)
number of electron 88.0000015 magnetization
augmentation part 15.9273428 magnetization
free energy = -0.146404204541E+03 energy without entropy= -0.146406715552E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5773401E-04 (-0.3843975E-04)
number of electron 88.0000015 magnetization
augmentation part 15.9273620 magnetization
free energy = -0.146404262275E+03 energy without entropy= -0.146406773047E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3069967E-04 (-0.2002851E-04)
number of electron 88.0000015 magnetization
augmentation part 15.9273433 magnetization
free energy = -0.146404292975E+03 energy without entropy= -0.146406803429E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1625044E-04 (-0.1006423E-04)
number of electron 88.0000015 magnetization
augmentation part 15.9272939 magnetization
free energy = -0.146404309225E+03 energy without entropy= -0.146406819431E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8023108E-05 (-0.4552294E-05)
number of electron 88.0000015 magnetization
augmentation part 15.9272681 magnetization
free energy = -0.146404317248E+03 energy without entropy= -0.146406827254E+03
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8521
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
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6 -64.1264 7 -64.0505 8 -63.9866 9 -33.6098 10 -33.3712
11 -33.6673 12 -33.4338
E-fermi : 2.1666 XC(G=0): -9.3627 alpha+bet :-12.0425
Fermi energy: 2.1666493956
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -29.1178 2.00000
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k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -29.0852 2.00000
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band No. band energies occupation
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k-point 6 : 0.0000 0.0000 0.3333
band No. band energies occupation
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k-point 7 : 0.3333 0.0000 0.3333
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1903.76519 -1940.21418 -1932.96357 1.78039 42.57765 209.17275
Hartree 463.16131 441.54757 467.24542 -2.36937 19.42177 107.66621
E(xc) -306.35592 -306.24905 -306.13081 -0.00390 -0.01895 0.07352
Local -46.23619 8.23114 -24.22361 1.11945 -62.05273 -316.88122
n-local -331.06440 -330.81433 -332.90202 0.09169 0.08892 -0.17729
augment 109.90188 110.33531 110.31914 -0.03599 0.12089 0.38375
Kinetic 1542.18718 1544.80447 1546.71760 -1.18471 -0.26989 -1.14700
Fock -135.48974 -135.41117 -135.61590 0.00684 0.00135 -0.10379
-------------------------------------------------------------------------------------
Total -8.1238323 -8.2329917 -8.0164844 -0.5956048 -0.1309849 -1.0130768
in kB -94.0597675 -95.3236423 -92.8168672 -6.8960621 -1.5165760 -11.7296578
external PRESSURE = -94.0667590 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.74 kB
total pressure = -90.33 kB
Total+kin. -87.752 -92.094 -91.139 -6.489 -1.965 -10.278
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.492E+02 -.160E+02 0.153E+02 -.539E+02 0.160E+02 -.149E+02 0.422E+01 0.243E+00 -.104E+01
-.416E+02 -.648E+01 0.204E+01 0.463E+02 0.643E+01 -.341E+01 -.488E+01 -.344E+00 0.996E+00
-.536E+02 0.173E+02 -.345E+01 0.590E+02 -.171E+02 0.296E+01 -.453E+01 -.545E+00 0.507E+00
0.505E+02 0.131E+02 -.365E+01 -.555E+02 -.137E+02 0.402E+01 0.473E+01 0.584E+00 -.414E-01
0.948E+01 0.250E+02 0.398E+02 -.100E+02 -.275E+02 -.427E+02 0.111E+01 0.201E+01 0.260E+01
-.183E+02 0.124E+02 -.366E+02 0.196E+02 -.132E+02 0.395E+02 -.146E+01 0.762E+00 -.281E+01
-.705E+01 -.222E+02 -.490E+02 0.579E+01 0.230E+02 0.535E+02 0.611E+00 0.452E-01 -.382E+01
0.122E+02 -.100E+02 0.390E+02 -.125E+02 0.107E+02 -.429E+02 0.561E+00 -.607E+00 0.368E+01
0.820E+01 0.168E+02 -.319E+02 -.108E+02 -.164E+02 0.306E+02 0.241E+01 -.273E-01 0.114E+01
0.660E+00 0.108E+02 0.380E+02 0.192E+01 -.117E+02 -.366E+02 -.280E+01 0.559E+00 -.106E+01
-.230E+02 -.289E+02 0.377E+02 0.251E+02 0.290E+02 -.362E+02 -.192E+01 0.106E+00 -.130E+01
0.128E+02 -.151E+02 -.478E+02 -.149E+02 0.146E+02 0.462E+02 0.226E+01 0.323E-01 0.166E+01
-----------------------------------------------------------------------------------------------
-.366E+00 -.317E+01 -.509E+00 0.764E-13 0.178E-14 0.711E-14 0.309E+00 0.282E+01 0.499E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.87976 3.92961 2.56323 0.173909 0.259259 -0.757092
2.87455 1.35740 0.11614 -0.834027 -0.457169 -0.250083
2.32327 1.27724 2.69961 0.195259 -0.466111 0.084476
1.42656 3.86244 5.11040 0.396463 0.110528 0.341925
-0.00263 1.69361 1.79119 0.744707 -0.143472 0.065866
4.66465 4.29143 0.81647 -0.367176 0.114448 -0.294124
4.19739 3.39854 3.42013 -0.594573 0.844982 0.105464
-0.36831 0.84561 4.38540 0.347390 -0.048775 0.358608
1.24136 0.20444 1.08875 -0.174347 0.458093 -0.141195
3.46636 2.81366 1.51904 -0.179647 -0.248169 0.257537
3.02364 4.96815 4.13272 0.173764 0.134821 0.155180
0.79108 2.39295 3.68299 0.119943 -0.558511 0.071767
-----------------------------------------------------------------------------------
total drift: 0.001664 -0.000077 -0.001671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -146.4043172481 eV
energy without entropy= -146.4068272538 energy(sigma->0) = -146.40515392
d Force =-0.6512315E-01[-0.759E-01,-0.544E-01] d Energy =-0.6473341E-01-0.390E-03
d Force = 0.1185097E+01[ 0.104E+01, 0.133E+01] d Ewald = 0.1184988E+01 0.109E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -146.404317 see above
kinetic energy EKIN = 0.447757
kin. lattice EKIN_LAT= 0.000000 (temperature 314.91 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -145.956560 eV
maximum distance moved by ions : 0.40E-02
Prediction of Wavefunctions ALPHA= 2.220 BETA=-1.231
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7624587E-01 (-0.2508281E-02)
number of electron 87.9999970 magnetization
augmentation part 15.9244005 magnetization
free energy = -0.146328063356E+03 energy without entropy= -0.146330524731E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1749949E-02 (-0.1110899E-02)
number of electron 87.9999970 magnetization
augmentation part 15.9271881 magnetization
free energy = -0.146329813306E+03 energy without entropy= -0.146332276191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7867235E-03 (-0.5569212E-03)
number of electron 87.9999970 magnetization
augmentation part 15.9276089 magnetization
free energy = -0.146330600029E+03 energy without entropy= -0.146333062779E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3825170E-03 (-0.2005971E-03)
number of electron 87.9999970 magnetization
augmentation part 15.9272440 magnetization
free energy = -0.146330982546E+03 energy without entropy= -0.146333444878E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1402619E-03 (-0.9419482E-04)
number of electron 87.9999970 magnetization
augmentation part 15.9271465 magnetization
free energy = -0.146331122808E+03 energy without entropy= -0.146333584569E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7280947E-04 (-0.4629099E-04)
number of electron 87.9999970 magnetization
augmentation part 15.9271648 magnetization
free energy = -0.146331195617E+03 energy without entropy= -0.146333656598E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3669057E-04 (-0.2370315E-04)
number of electron 87.9999970 magnetization
augmentation part 15.9271304 magnetization
free energy = -0.146331232308E+03 energy without entropy= -0.146333692563E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1921371E-04 (-0.1180586E-04)
number of electron 87.9999970 magnetization
augmentation part 15.9270663 magnetization
free energy = -0.146331251522E+03 energy without entropy= -0.146333711309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9334722E-05 (-0.5247820E-05)
number of electron 87.9999970 magnetization
augmentation part 15.9270408 magnetization
free energy = -0.146331260856E+03 energy without entropy= -0.146333720377E+03
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8763
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
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E-fermi : 2.1817 XC(G=0): -9.3631 alpha+bet :-12.0425
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
11.246 -13.613 -0.000 0.002 -0.012 0.000 -0.002 0.016
-13.613 16.491 0.000 -0.002 0.016 -0.000 0.003 -0.020
-0.000 0.000 -7.315 0.009 -0.004 8.552 -0.012 0.006
0.002 -0.002 0.009 -7.315 0.003 -0.012 8.552 -0.004
-0.012 0.016 -0.004 0.003 -7.312 0.006 -0.004 8.548
0.000 -0.000 8.552 -0.012 0.006 -9.779 0.016 -0.008
-0.002 0.003 -0.012 8.552 -0.004 0.016 -9.779 0.006
0.016 -0.020 0.006 -0.004 8.548 -0.008 0.006 -9.774
total augmentation occupancy for first ion, spin component: 1
2.956 0.527 -0.000 0.002 0.034 -0.000 0.001 0.015
0.527 0.112 0.002 -0.006 0.037 0.000 0.000 0.009
-0.000 0.002 2.311 -0.017 -0.002 0.325 -0.011 0.003
0.002 -0.006 -0.017 2.315 0.004 -0.011 0.327 -0.002
0.034 0.037 -0.002 0.004 2.270 0.003 -0.002 0.314
-0.000 0.000 0.325 -0.011 0.003 0.050 -0.003 0.001
0.001 0.000 -0.011 0.327 -0.002 -0.003 0.051 -0.000
0.015 0.009 0.003 -0.002 0.314 0.001 -0.000 0.047
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1894.89410 -1941.22689 -1941.61063 0.65040 51.67145 209.51312
Hartree 466.61502 441.17240 463.36830 -3.39027 23.67556 107.75353
E(xc) -306.36802 -306.24752 -306.12315 -0.00277 -0.02237 0.07156
Local -58.25619 9.65870 -11.74003 3.28441 -75.42821 -317.19790
n-local -331.11132 -330.85594 -332.98176 0.11186 0.10552 -0.16336
augment 109.88701 110.32038 110.29737 -0.03870 0.14757 0.36546
Kinetic 1542.07958 1544.96833 1546.80782 -1.40884 -0.30062 -1.41061
Fock -135.48579 -135.40766 -135.61365 0.00816 0.00111 -0.10099
-------------------------------------------------------------------------------------
Total -7.9965584 -8.0809573 -8.0584812 -0.7857502 -0.1500033 -1.1691803
in kB -92.5861583 -93.5633499 -93.3031163 -9.0976131 -1.7367754 -13.5370622
external PRESSURE = -93.1508749 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.19 kB
total pressure = -89.96 kB
Total+kin. -87.238 -90.706 -91.926 -8.580 -2.095 -12.336
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.483E+02 -.162E+02 0.174E+02 -.530E+02 0.161E+02 -.171E+02 0.426E+01 0.263E+00 -.102E+01
-.390E+02 -.613E+01 0.312E+01 0.438E+02 0.609E+01 -.453E+01 -.507E+01 -.381E+00 0.977E+00
-.536E+02 0.177E+02 -.348E+01 0.592E+02 -.175E+02 0.310E+01 -.464E+01 -.613E+00 0.388E+00
0.496E+02 0.143E+02 -.444E+01 -.547E+02 -.150E+02 0.463E+01 0.490E+01 0.680E+00 0.164E+00
0.607E+01 0.279E+02 0.387E+02 -.653E+01 -.309E+02 -.414E+02 0.121E+01 0.243E+01 0.250E+01
-.163E+02 0.135E+02 -.355E+02 0.177E+02 -.144E+02 0.383E+02 -.165E+01 0.855E+00 -.269E+01
-.321E+01 -.238E+02 -.498E+02 0.146E+01 0.247E+02 0.544E+02 0.873E+00 0.121E+00 -.397E+01
0.911E+01 -.106E+02 0.386E+02 -.923E+01 0.113E+02 -.425E+02 0.512E+00 -.634E+00 0.376E+01
0.560E+01 0.130E+02 -.312E+02 -.826E+01 -.126E+02 0.299E+02 0.246E+01 0.563E-01 0.112E+01
0.520E+01 0.652E+01 0.379E+02 -.255E+01 -.762E+01 -.366E+02 -.293E+01 0.739E+00 -.101E+01
-.228E+02 -.283E+02 0.379E+02 0.249E+02 0.285E+02 -.364E+02 -.189E+01 0.528E-01 -.131E+01
0.108E+02 -.120E+02 -.499E+02 -.128E+02 0.114E+02 0.483E+02 0.228E+01 -.768E-02 0.174E+01
-----------------------------------------------------------------------------------------------
-.387E+00 -.400E+01 -.667E+00 -.355E-13 -.160E-13 0.142E-13 0.323E+00 0.356E+01 0.651E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.87946 3.93039 2.57458 0.199110 0.284934 -0.870555
2.88819 1.35991 0.11823 -0.985229 -0.500800 -0.313034
2.31117 1.28078 2.69742 0.251355 -0.531757 0.066583
1.42131 3.86688 5.11195 0.475555 0.080271 0.399491
-0.02096 1.68674 1.78732 0.970008 -0.193692 0.103684
4.67806 4.28707 0.81936 -0.537233 0.065080 -0.326996
4.20025 3.38527 3.42420 -0.782737 1.025857 0.089875
-0.37250 0.83811 4.37980 0.488613 0.014685 0.405262
1.24378 0.20428 1.08975 -0.213535 0.536347 -0.159369
3.46856 2.81729 1.51831 -0.226452 -0.302247 0.282206
3.02264 4.96527 4.13363 0.200045 0.201011 0.190738
0.78838 2.39421 3.68090 0.162095 -0.677884 0.131019
-----------------------------------------------------------------------------------
total drift: 0.001595 0.001805 -0.001096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -146.3312608564 eV
energy without entropy= -146.3337203771 energy(sigma->0) = -146.33208070
d Force =-0.7343516E-01[-0.816E-01,-0.653E-01] d Energy =-0.7305639E-01-0.379E-03
d Force = 0.7887262E+00[ 0.689E+00, 0.889E+00] d Ewald = 0.7886401E+00 0.860E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
---------------------------------------------------
% ion-electron TOTEN = -146.331261 see above
kinetic energy EKIN = 0.374958
kin. lattice EKIN_LAT= 0.000000 (temperature 263.71 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
---------------------------------------------------
total energy ETOTAL = -145.956303 eV
maximum distance moved by ions : 0.36E-02
Prediction of Wavefunctions ALPHA= 2.151 BETA=-1.160
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7427942E-01 (-0.2206418E-02)
number of electron 87.9999925 magnetization
augmentation part 15.9246710 magnetization
free energy = -0.146256972101E+03 energy without entropy= -0.146259419904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1550508E-02 (-0.1015008E-02)
number of electron 87.9999925 magnetization
augmentation part 15.9270717 magnetization
free energy = -0.146258522610E+03 energy without entropy= -0.146260971874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7304894E-03 (-0.5249837E-03)
number of electron 87.9999925 magnetization
augmentation part 15.9274164 magnetization
free energy = -0.146259253099E+03 energy without entropy= -0.146261701590E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3704033E-03 (-0.2062950E-03)
number of electron 87.9999925 magnetization
augmentation part 15.9270955 magnetization
free energy = -0.146259623502E+03 energy without entropy= -0.146262071025E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1497866E-03 (-0.9828053E-04)
number of electron 87.9999925 magnetization
augmentation part 15.9270182 magnetization
free energy = -0.146259773289E+03 energy without entropy= -0.146262219952E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7697529E-04 (-0.4745951E-04)
number of electron 87.9999925 magnetization
augmentation part 15.9270420 magnetization
free energy = -0.146259850264E+03 energy without entropy= -0.146262295976E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3809467E-04 (-0.2407151E-04)
number of electron 87.9999925 magnetization
augmentation part 15.9270163 magnetization
free energy = -0.146259888359E+03 energy without entropy= -0.146262333199E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1968005E-04 (-0.1202483E-04)
number of electron 87.9999925 magnetization
augmentation part 15.9269616 magnetization
free energy = -0.146259908039E+03 energy without entropy= -0.146262352298E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9688558E-05 (-0.5555952E-05)
number of electron 87.9999925 magnetization
augmentation part 15.9269390 magnetization
free energy = -0.146259917728E+03 energy without entropy= -0.146262361653E+03
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8424
average (electrostatic) potential at core
the test charge radii are 0.7215 1.1707
(the norm of the test charge is 1.0000)
1 -64.5937 2 -64.4006 3 -64.4403 4 -64.5852 5 -63.9000
6 -64.1503 7 -64.0742 8 -63.9529 9 -33.6118 10 -33.3345
11 -33.6985 12 -33.4274
E-fermi : 2.1934 XC(G=0): -9.3634 alpha+bet :-12.0425
Fermi energy: 2.1934457476
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -29.1185 2.00000
2 -29.0744 2.00000
3 -29.0183 2.00000
4 -28.9067 2.00000
5 -28.8403 2.00000
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k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -29.1306 2.00000
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3 -29.0091 2.00000
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k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -29.0978 2.00000
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k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -29.1060 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 599.53725 599.53725 599.53725
Ewald -1887.61746 -1941.96010 -1948.64036 -1.39156 59.80002 209.23007
Hartree 469.44207 440.93573 460.29330 -4.71688 27.51568 107.59441
E(xc) -306.38090 -306.24957 -306.11975 -0.00121 -0.02520 0.07053
Local -68.09879 10.68542 -1.64375 6.63188 -87.42283 -316.67536
n-local -331.16104 -330.90064 -333.05474 0.12846 0.11954 -0.15460
augment 109.87501 110.30519 110.27624 -0.04089 0.17155 0.35089
Kinetic 1542.05406 1545.11839 1546.89194 -1.58740 -0.31991 -1.60117
Fock -135.48425 -135.40673 -135.61343 0.00951 0.00081 -0.09859
-------------------------------------------------------------------------------------
Total -7.8340486 -7.9350531 -8.0733062 -0.9680951 -0.1603289 -1.2838091
in kB -90.7045795 -91.8740350 -93.4747635 -11.2088483 -1.8563281 -14.8642634
external PRESSURE = -92.0177927 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 2.62 kB
total pressure = -89.39 kB
Total+kin. -86.419 -89.380 -92.380 -10.585 -2.117 -13.943
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 138.38
direct lattice vectors reciprocal lattice vectors
5.118000000 0.000000000 0.000000000 0.195388824 0.000000000 0.032178259
0.000000000 5.185700000 0.000000000 0.000000000 0.192837997 0.000000000
-0.858663060 0.000000000 5.213867140 0.000000000 0.000000000 0.191796218
length of vectors
5.118000000 5.185700000 5.284099999 0.198020789 0.192837997 0.191796218
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.477E+02 -.158E+02 0.190E+02 -.524E+02 0.158E+02 -.188E+02 0.429E+01 0.262E+00 -.996E+00
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0.488E+02 0.158E+02 -.471E+01 -.541E+02 -.167E+02 0.474E+01 0.506E+01 0.751E+00 0.335E+00
0.353E+01 0.300E+02 0.374E+02 -.395E+01 -.335E+02 -.400E+02 0.132E+01 0.283E+01 0.243E+01
-.148E+02 0.147E+02 -.347E+02 0.162E+02 -.157E+02 0.373E+02 -.183E+01 0.922E+00 -.255E+01
-.365E+00 -.245E+02 -.502E+02 -.177E+01 0.254E+02 0.550E+02 0.110E+01 0.193E+00 -.411E+01
0.654E+01 -.112E+02 0.385E+02 -.648E+01 0.120E+02 -.425E+02 0.447E+00 -.622E+00 0.382E+01
0.364E+01 0.965E+01 -.305E+02 -.637E+01 -.920E+01 0.292E+02 0.249E+01 0.128E+00 0.110E+01
0.888E+01 0.333E+01 0.376E+02 -.618E+01 -.462E+01 -.364E+02 -.304E+01 0.877E+00 -.955E+00
-.227E+02 -.281E+02 0.380E+02 0.248E+02 0.284E+02 -.365E+02 -.187E+01 0.166E-01 -.131E+01
0.917E+01 -.993E+01 -.516E+02 -.112E+02 0.917E+01 0.500E+02 0.228E+01 -.160E-01 0.180E+01
-----------------------------------------------------------------------------------------------
-.368E+00 -.483E+01 -.821E+00 -.160E-13 -.195E-13 0.000E+00 0.300E+00 0.430E+01 0.798E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.87964 3.93186 2.58384 0.209583 0.284311 -0.954785
2.89946 1.36121 0.11957 -1.107836 -0.512869 -0.357583
2.29968 1.28304 2.69540 0.310311 -0.567369 0.050568
1.41720 3.87152 5.11447 0.542230 0.027189 0.426214
-0.03696 1.67940 1.78369 1.146425 -0.211492 0.150266
4.69018 4.28287 0.82146 -0.688324 0.010975 -0.343275
4.20123 3.37448 3.42848 -0.918187 1.151221 0.060434
-0.37552 0.83065 4.37518 0.603415 0.085356 0.431813
1.24616 0.20423 1.09071 -0.244161 0.600881 -0.178682
3.47072 2.82086 1.51764 -0.271557 -0.357449 0.295781
3.02168 4.96244 4.13457 0.216951 0.274488 0.226712
0.78571 2.39532 3.67884 0.202508 -0.784137 0.191750
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total drift: 0.001357 0.001104 -0.000786
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
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free energy TOTEN = -146.2599177275 eV
energy without entropy= -146.2623616534 energy(sigma->0) = -146.26073237
d Force =-0.7162906E-01[-0.774E-01,-0.659E-01] d Energy =-0.7134313E-01-0.286E-03
d Force = 0.4862456E+00[ 0.425E+00, 0.547E+00] d Ewald = 0.4861798E+00 0.658E-04
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RANDOM_SEED = 793716346 0 0
ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
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% ion-electron TOTEN = -146.259918 see above
kinetic energy EKIN = 0.303897
kin. lattice EKIN_LAT= 0.000000 (temperature 213.73 K)
nose potential ES = 0.000000
nose kinetic EPS = 0.000000
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total energy ETOTAL = -145.956021 eV
maximum distance moved by ions : 0.31E-02
Prediction of Wavefunctions ALPHA= 2.084 BETA=-1.094
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
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eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6305309E-01 (-0.1768078E-02)
number of electron 87.9999889 magnetization
augmentation part 15.9250566 magnetization
free energy = -0.146196854949E+03 energy without entropy= -0.146199311668E+03
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--------------------------------------- Iteration 8( 2) ---------------------------------------
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eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1239119E-02 (-0.8187625E-03)
number of electron 87.9999889 magnetization
augmentation part 15.9269668 magnetization
free energy = -0.146198094068E+03 energy without entropy= -0.146200552896E+03
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--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5933927E-03 (-0.4318738E-03)
number of electron 87.9999889 magnetization
augmentation part 15.9272540 magnetization
free energy = -0.146198687460E+03 energy without entropy= -0.146201145654E+03
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--------------------------------------- Iteration 8( 4) ---------------------------------------