./Stage_1/OUTCAR.out output for 260: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
Status:
finished
vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 20:21:29
running 20 mpi-ranks, on 1 nodes
distrk: each k-point on 20 cores, 1 groups
distr: one band on NCORE= 1 cores, 20 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1096926_symmetrized.cif (VASP)
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 300
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 75
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.34 0.99
NPAR = 20
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Cl 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 3 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
POSCAR: * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp
positions in direct lattice
No initial velocities read in
exchange-correlation table for PE
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.250- 5 3.67 8 3.67 10 3.67 6 3.67 8 3.67 9 3.67 6 3.67 7 3.67
10 3.67 5 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50
2 0.750 0.750 0.750- 6 3.67 8 3.67 10 3.67 5 3.67 8 3.67 9 3.67 5 3.67 7 3.67
10 3.67 6 3.67 7 3.67 9 3.67 3 4.50 3 4.50 3 4.50 3 4.50
3 0.000 0.000 0.000- 5 2.53 6 2.53 7 2.53 8 2.53 9 2.53 10 2.53 2 4.50 2 4.50
2 4.50 1 4.50 1 4.50 1 4.50 2 4.50 1 4.50
4 0.500 0.500 0.500- 5 2.66 6 2.66 7 2.66 8 2.66 9 2.66 10 2.66
5 0.756 0.244 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67
6 0.244 0.756 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67
7 0.244 0.244 0.756- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67
8 0.756 0.756 0.244- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67
9 0.244 0.756 0.244- 3 2.53 4 2.66 1 3.67 2 3.67 2 3.67 1 3.67
10 0.756 0.244 0.756- 3 2.53 4 2.66 2 3.67 2 3.67 1 3.67 1 3.67
LATTYP: Found a face centered cubic cell.
ALAT = 10.3890257600
Lattice vectors:
A1 = ( 0.0000000000, 5.1945128800, 5.1945128800)
A2 = ( 5.1945128800, 0.0000000000, 5.1945128800)
A3 = ( 5.1945128800, 5.1945128800, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 280.3267
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.756098260 0.243901740 0.243901740
0.243901740 0.756098260 0.756098260
0.243901740 0.243901740 0.756098260
0.756098260 0.756098260 0.243901740
0.243901740 0.756098260 0.243901740
0.756098260 0.243901740 0.756098260
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
----------------------------------------------------------------------------------------
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)
-0.032085139 0.032085139 0.032085139 0.333333333 0.000000000 0.000000000
0.032085139 -0.032085139 0.032085139 0.000000000 0.333333333 0.000000000
0.032085139 0.032085139 -0.032085139 0.000000000 0.000000000 0.333333333
Length of vectors
0.055573091 0.055573091 0.055573091
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 8.000000
0.333333 0.333333 0.000000 6.000000
-0.333333 0.333333 0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.032085 0.032085 0.032085 8.000000
0.000000 0.000000 0.064170 6.000000
0.064170 -0.064170 0.000000 12.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 75. Now, NBANDS = 80. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 157464
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 28280
dimension x,y,z NGX = 54 NGY = 54 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108
support grid NGXF= 108 NGYF= 108 NGZF= 108
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 12.22, 12.22, 12.22 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.44, 24.44, 24.44 a.u.
SYSTEM = unknown system
POSCAR = * (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 13.39 13.39 13.39*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 300; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.123E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82107.87 35.45
Ionic Valenz
ZVAL = 9.00 13.00 11.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.34 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 84.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.03 189.17
Fermi-wavevector in a.u.,A,eV,Ry = 1.095502 2.070198 16.328681 1.200124
Thomas-Fermi vector in A = 2.231827
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
WRT_POTENTIAL= false ! write potential to hdf5 file
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON = 1.0000000 bulk dielectric constant
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
GGA = PE functional components
XC_C = 1 coefficients multiplying the functional components
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Parameters of functionals:
PE:
No parameter
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 38
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 : 500.00
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
-0.03208514 0.03208514 0.03208514 0.296
0.00000000 0.00000000 0.06417028 0.222
0.06417028 -0.06417028 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.296
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.75609826 0.24390174 0.24390174
0.24390174 0.75609826 0.75609826
0.24390174 0.24390174 0.75609826
0.75609826 0.75609826 0.24390174
0.24390174 0.75609826 0.24390174
0.75609826 0.24390174 0.75609826
position of ions in cartesian coordinates (Angst):
2.59725644 2.59725644 2.59725644
7.79176932 7.79176932 7.79176932
0.00000000 0.00000000 0.00000000
5.19451288 5.19451288 5.19451288
2.53390146 5.19451288 5.19451288
7.85512430 5.19451288 5.19451288
5.19451288 5.19451288 2.53390146
5.19451288 5.19451288 7.85512430
5.19451288 2.53390146 5.19451288
5.19451288 7.85512430 5.19451288
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7119
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7150
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 7111
k-point 4 : -0.3333 0.3333 0.0000 plane waves: 7110
maximum and minimum number of plane-waves per node : 7150 7110
maximum number of plane-waves: 7150
maximum index in each direction:
IXMAX= 13 IYMAX= 13 IZMAX= 13
IXMIN= -13 IYMIN= -13 IZMIN= -13
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 54
NGY is ok and might be reduce to 54
NGZ is ok and might be reduce to 54
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 81627. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 17642. kBytes
fftplans : 2981. kBytes
grid : 19512. kBytes
one-center: 311. kBytes
wavefun : 11181. kBytes
INWAV: cpu time 0.0001: real time 0.0003
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 27 NGZ = 27
(NGX =108 NGY =108 NGZ =108)
gives a total of 19683 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 84.0000000 magnetization 10.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1663 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.271
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0013: real time 0.0013
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0560: real time 0.0562
SETDIJ: cpu time 0.0050: real time 0.0051
TRIAL : cpu time 0.6527: real time 0.6547
CORREC: cpu time 0.0002: real time 0.0002
LOOP: cpu time 0.7163: real time 0.7185
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.9721130E+03 (-0.3559913E+04)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.23896226
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.01471623
eigenvalues EBANDS = 577.55757515
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 972.11295574 eV
energy without entropy = 972.12767198 energy(sigma->0) = 972.11786115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 0.9988: real time 1.0025
CORREC: cpu time 0.0002: real time 0.0002
LOOP: cpu time 0.9995: real time 1.0035
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.7735992E+03 (-0.6952160E+03)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.23896226
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = 0.00399862
eigenvalues EBANDS = -196.06033818
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 198.51375727 eV
energy without entropy = 198.50975865 energy(sigma->0) = 198.51242440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 0.9078: real time 0.9111
CORREC: cpu time 0.0002: real time 0.0002
LOOP: cpu time 0.9081: real time 0.9114
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1866656E+03 (-0.1741766E+03)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.23896226
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00012926
eigenvalues EBANDS = -382.72185867
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 11.84810889 eV
energy without entropy = 11.84823815 energy(sigma->0) = 11.84815198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 0.9374: real time 0.9409
CORREC: cpu time 0.0002: real time 0.0002
LOOP: cpu time 0.9377: real time 0.9412
eigenvalue-minimisations : 2420
total energy-change (2. order) :-0.3727826E+02 (-0.3633211E+02)
number of electron 84.0000000 magnetization 10.0000000
augmentation part 84.0000000 magnetization 10.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.23896226
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00071206
eigenvalues EBANDS = -419.99953592
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -25.43015115 eV
energy without entropy = -25.42943909 energy(sigma->0) = -25.42991380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 0.9649: real time 0.9685
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0562: real time 0.0564
LOOP: cpu time 1.0215: real time 1.0253
eigenvalue-minimisations : 2540
total energy-change (2. order) :-0.5159322E+01 (-0.5060381E+01)
number of electron 84.0000007 magnetization 0.0350751
augmentation part 2.6298335 magnetization -0.0002500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1635.33008905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.23896226
PAW double counting = 5184.56929082 -5115.92830901
entropy T*S EENTRO = -0.00084956
eigenvalues EBANDS = -425.15872064
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -30.58947337 eV
energy without entropy = -30.58862381 energy(sigma->0) = -30.58919019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0520: real time 0.0522
SETDIJ: cpu time 0.0050: real time 0.0051
TRIAL : cpu time 0.3142: real time 0.3157
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0542: real time 0.0543
LOOP: cpu time 0.4260: real time 0.4278
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1269313E+01 (-0.3161405E+01)
number of electron 84.0000008 magnetization -0.0026218
augmentation part 2.9912588 magnetization -0.0029783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1626.41474358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.44303829
PAW double counting = 6849.40954495 -6777.44975777
entropy T*S EENTRO = 0.00253669
eigenvalues EBANDS = -438.32763457
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -29.32016044 eV
energy without entropy = -29.32269713 energy(sigma->0) = -29.32100600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0498
SETDIJ: cpu time 0.0049: real time 0.0049
TRIAL : cpu time 0.3129: real time 0.3145
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0531: real time 0.0533
LOOP: cpu time 0.4210: real time 0.4229
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1709273E+01 (-0.7545726E+00)
number of electron 84.0000008 magnetization -0.0005648
augmentation part 2.9635445 magnetization 0.0004602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1645.30645619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.43721819
PAW double counting = 6947.09339464 -6876.77448081
entropy T*S EENTRO = 0.00196089
eigenvalues EBANDS = -419.50188735
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.02943304 eV
energy without entropy = -31.03139393 energy(sigma->0) = -31.03008667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0498
SETDIJ: cpu time 0.0049: real time 0.0050
TRIAL : cpu time 0.3187: real time 0.3202
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0534: real time 0.0536
LOOP: cpu time 0.4271: real time 0.4290
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3894154E+00 (-0.3019170E+00)
number of electron 84.0000007 magnetization 0.0001295
augmentation part 2.8546009 magnetization 0.0032905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1639.08525244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.75205661
PAW double counting = 7059.58371128 -6989.54147734
entropy T*S EENTRO = 0.00188373
eigenvalues EBANDS = -425.15008920
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.41884840 eV
energy without entropy = -31.42073213 energy(sigma->0) = -31.41947631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0507: real time 0.0508
SETDIJ: cpu time 0.0050: real time 0.0050
TRIAL : cpu time 0.3101: real time 0.3116
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0531: real time 0.0533
LOOP: cpu time 0.4193: real time 0.4211
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1774679E+00 (-0.1473889E+00)
number of electron 84.0000007 magnetization 0.0030939
augmentation part 2.8401093 magnetization 0.0046402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1633.57353030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.49986966
PAW double counting = 7063.69817553 -6993.52748738
entropy T*S EENTRO = 0.00226380
eigenvalues EBANDS = -430.71546939
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.59631634 eV
energy without entropy = -31.59858014 energy(sigma->0) = -31.59707094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0498: real time 0.0499
SETDIJ: cpu time 0.0049: real time 0.0049
TRIAL : cpu time 0.3100: real time 0.3116
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0534: real time 0.0535
LOOP: cpu time 0.4184: real time 0.4203
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7718746E-01 (-0.4058275E-01)
number of electron 84.0000007 magnetization 0.0120204
augmentation part 2.8497631 magnetization 0.0053778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1636.95495964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.69774198
PAW double counting = 7016.44450386 -6946.44195355
entropy T*S EENTRO = 0.00321499
eigenvalues EBANDS = -427.44134204
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.67350380 eV
energy without entropy = -31.67671879 energy(sigma->0) = -31.67457546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0498: real time 0.0499
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3214: real time 0.3230
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0558: real time 0.0560
LOOP: cpu time 0.4322: real time 0.4341
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2567648E-01 (-0.2422917E-01)
number of electron 84.0000007 magnetization 0.0202056
augmentation part 2.8528126 magnetization 0.0059997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1639.16940048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.78578806
PAW double counting = 6990.81871383 -6920.93923555
entropy T*S EENTRO = 0.00385631
eigenvalues EBANDS = -425.21850293
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.69918028 eV
energy without entropy = -31.70303658 energy(sigma->0) = -31.70046571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0507: real time 0.0508
SETDIJ: cpu time 0.0050: real time 0.0050
TRIAL : cpu time 0.3111: real time 0.3126
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0533: real time 0.0535
LOOP: cpu time 0.4205: real time 0.4223
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1366788E-01 (-0.5643680E-02)
number of electron 84.0000007 magnetization 0.0200458
augmentation part 2.8555689 magnetization 0.0055264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.69139153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.73005245
PAW double counting = 6988.80095328 -6918.94759901
entropy T*S EENTRO = 0.00386446
eigenvalues EBANDS = -425.62896145
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71284816 eV
energy without entropy = -31.71671262 energy(sigma->0) = -31.71413631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0494: real time 0.0495
SETDIJ: cpu time 0.0049: real time 0.0049
TRIAL : cpu time 0.3102: real time 0.3117
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0532: real time 0.0534
LOOP: cpu time 0.4181: real time 0.4199
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3397234E-02 (-0.3373713E-02)
number of electron 84.0000007 magnetization 0.0158418
augmentation part 2.8564496 magnetization 0.0047370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.11420995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68281682
PAW double counting = 6991.50169442 -6921.67808788
entropy T*S EENTRO = 0.00372392
eigenvalues EBANDS = -426.13256508
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71624539 eV
energy without entropy = -31.71996931 energy(sigma->0) = -31.71748670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0498
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3099: real time 0.3115
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0532: real time 0.0534
LOOP: cpu time 0.4180: real time 0.4199
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2111779E-02 (-0.1101816E-02)
number of electron 84.0000007 magnetization 0.0115187
augmentation part 2.8542400 magnetization 0.0039105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.98087580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.67468917
PAW double counting = 6993.51825322 -6923.71783760
entropy T*S EENTRO = 0.00362432
eigenvalues EBANDS = -426.23655188
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71835717 eV
energy without entropy = -31.72198149 energy(sigma->0) = -31.71956528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0497: real time 0.0498
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3101: real time 0.3116
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0533: real time 0.0535
LOOP: cpu time 0.4182: real time 0.4201
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6989622E-03 (-0.5783505E-03)
number of electron 84.0000007 magnetization 0.0081581
augmentation part 2.8528771 magnetization 0.0030799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.91370164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.67718887
PAW double counting = 6996.46792429 -6926.66377543
entropy T*S EENTRO = 0.00357130
eigenvalues EBANDS = -426.31055835
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71905613 eV
energy without entropy = -31.72262743 energy(sigma->0) = -31.72024657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0495: real time 0.0497
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3122: real time 0.3138
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0533: real time 0.0535
LOOP: cpu time 0.4203: real time 0.4222
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4087160E-03 (-0.2689514E-03)
number of electron 84.0000007 magnetization 0.0057534
augmentation part 2.8538034 magnetization 0.0023250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1637.92703179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68073037
PAW double counting = 6999.97286239 -6930.15967409
entropy T*S EENTRO = 0.00354520
eigenvalues EBANDS = -426.31016483
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71946485 eV
energy without entropy = -31.72301005 energy(sigma->0) = -31.72064658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0494: real time 0.0496
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3217: real time 0.3233
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0537: real time 0.0539
LOOP: cpu time 0.4300: real time 0.4319
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1912237E-03 (-0.1191845E-03)
number of electron 84.0000007 magnetization 0.0040749
augmentation part 2.8549301 magnetization 0.0017281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.04131346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68544215
PAW double counting = 7002.74245083 -6932.93020290
entropy T*S EENTRO = 0.00353265
eigenvalues EBANDS = -426.19981969
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71965607 eV
energy without entropy = -31.72318872 energy(sigma->0) = -31.72083362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0507: real time 0.0509
SETDIJ: cpu time 0.0049: real time 0.0049
TRIAL : cpu time 0.3122: real time 0.3137
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0534: real time 0.0536
LOOP: cpu time 0.4217: real time 0.4235
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8733243E-04 (-0.5442896E-04)
number of electron 84.0000007 magnetization 0.0029077
augmentation part 2.8549935 magnetization 0.0012934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.10842274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68806188
PAW double counting = 7004.58648980 -6934.77743788
entropy T*S EENTRO = 0.00352661
eigenvalues EBANDS = -426.13220891
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71974341 eV
energy without entropy = -31.72327001 energy(sigma->0) = -31.72091894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0498: real time 0.0499
SETDIJ: cpu time 0.0049: real time 0.0049
TRIAL : cpu time 0.3117: real time 0.3133
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0546: real time 0.0548
LOOP: cpu time 0.4214: real time 0.4233
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4042181E-04 (-0.2593683E-04)
number of electron 84.0000007 magnetization 0.0020920
augmentation part 2.8546489 magnetization 0.0009904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.07301199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68740838
PAW double counting = 7005.89607635 -6936.08519743
entropy T*S EENTRO = 0.00352363
eigenvalues EBANDS = -426.16882755
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71978383 eV
energy without entropy = -31.72330746 energy(sigma->0) = -31.72095837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0508: real time 0.0509
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3102: real time 0.3118
CORREC: cpu time 0.0002: real time 0.0002
CHARGE: cpu time 0.0557: real time 0.0559
LOOP: cpu time 0.4219: real time 0.4238
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1859255E-04 (-0.1190835E-04)
number of electron 84.0000007 magnetization 0.0015170
augmentation part 2.8546427 magnetization 0.0007633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.02264316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68626702
PAW double counting = 7006.87803998 -6937.06353506
entropy T*S EENTRO = 0.00352212
eigenvalues EBANDS = -426.22169664
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71980242 eV
energy without entropy = -31.72332454 energy(sigma->0) = -31.72097646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0510: real time 0.0512
SETDIJ: cpu time 0.0048: real time 0.0048
TRIAL : cpu time 0.3125: real time 0.3140
CORREC: cpu time 0.0002: real time 0.0002
EDDIAG: cpu time 0.0975: real time 0.0984
CHARGE: cpu time 0.0533: real time 0.0535
LOOP: cpu time 0.5197: real time 0.5224
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9743495E-05 (-0.6877648E-05)
number of electron 84.0000007 magnetization 0.0011078
augmentation part 2.8548344 magnetization 0.0005846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1638.02238811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.68660156
PAW double counting = 7007.55923410 -6937.74379915
entropy T*S EENTRO = 0.00352134
eigenvalues EBANDS = -426.22322450
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = -31.71981216 eV
energy without entropy = -31.72333350 energy(sigma->0) = -31.72098594
--------------------------------------------------------------------------------------------------------
average scaling for gradient 1.5546
average (electrostatic) potential at core
the test charge radii are 1.1312 1.0774 1.1249 0.9406
(the norm of the test charge is 1.0000)
1 -47.7626 2 -47.7626 3 -98.8144 4 -75.1016 5 -92.7082
6 -92.7082 7 -92.7082 8 -92.7082 9 -92.7082 10 -92.7082
E-fermi : 1.9042 XC(G=0): -8.6487 alpha+bet : -9.0124
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
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0.000 -0.000 -0.000 0.001 0.000 -0.000 0.010 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 0.010 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.007 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.007 0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.005 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.007 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.005
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORLOC: cpu time 0.0034: real time 0.0034
FORNL : cpu time 0.1499: real time 0.1503
STRESS: cpu time 0.3709: real time 0.3720
FORCOR: cpu time 0.0490: real time 0.0491
OFIELD: cpu time 0.0002: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 218.27461 218.27461 218.27461
Ewald -1538.35073 -1538.35073 -1538.35073 -0.00000 -0.00000 -0.00000
Hartree 546.01487 546.01487 546.01487 0.00000 0.00000 0.00000
E(xc) -350.22163 -350.22163 -350.22163 0.00000 0.00000 0.00000
Local -696.19173 -696.19173 -696.19173 -0.00008 -0.00008 -0.00008
n-local 532.46688 532.46733 528.67341 1.67167 -0.72354 0.72363
augment 108.07093 108.07093 108.07093 0.00010 0.00010 0.00010
Kinetic 1189.11865 1189.11858 1177.67630 5.38397 -2.29040 2.29036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.1033642 4.1033642 4.1033642 -0.0000000 -0.0000000 -0.0000000
in kB 23.4523392 23.4523392 23.4523392 -0.0000000 -0.0000000 -0.0000000
external PRESSURE = 23.4523392 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 280.33
direct lattice vectors reciprocal lattice vectors
0.000000000 5.194512880 5.194512880 -0.096255416 0.096255416 0.096255416
5.194512880 0.000000000 5.194512880 0.096255416 -0.096255416 0.096255416
5.194512880 5.194512880 0.000000000 0.096255416 0.096255416 -0.096255416
length of vectors
7.346150565 7.346150565 7.346150565 0.166719272 0.166719272 0.166719272
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.157E-07 -.157E-07 0.821E-08 -.819E-14 0.766E-14 -.327E-14 -.976E-18 -.759E-18 -.359E-18
0.157E-07 0.157E-07 -.821E-08 0.874E-14 -.622E-14 0.968E-14 0.130E-17 0.759E-18 0.745E-18
-.873E-13 -.619E-13 0.500E-14 0.295E-13 0.000E+00 0.290E-13 0.000E+00 0.000E+00 0.000E+00
0.258E-11 0.445E-11 0.132E-11 -.152E-13 0.284E-13 0.423E-13 0.000E+00 0.000E+00 0.265E-21
-.554E+02 -.302E-06 -.463E-06 0.562E+02 -.311E-14 -.107E-15 -.755E+00 0.824E-17 0.260E-17
0.554E+02 0.302E-06 0.463E-06 -.562E+02 0.711E-14 -.389E-14 0.755E+00 -.130E-17 0.173E-17
-.339E-06 -.339E-06 -.554E+02 0.163E-14 -.178E-14 0.562E+02 -.347E-17 -.347E-17 -.755E+00
0.339E-06 0.339E-06 0.554E+02 -.463E-14 -.444E-15 -.562E+02 -.520E-17 -.867E-17 0.755E+00
-.302E-06 -.554E+02 -.463E-06 -.613E-15 0.562E+02 -.446E-14 -.867E-18 -.755E+00 0.173E-17
0.302E-06 0.554E+02 0.463E-06 -.163E-14 -.562E+02 0.398E-14 0.260E-17 0.755E+00 0.520E-17
-----------------------------------------------------------------------------------------------
0.514E-11 0.371E-11 0.221E-12 -.525E-14 0.711E-14 -.479E-15 -.694E-17 0.000E+00 0.694E-17
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.59726 2.59726 2.59726 0.000000 -0.000000 -0.000000
7.79177 7.79177 7.79177 0.000000 0.000000 -0.000000
0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000
5.19451 5.19451 5.19451 0.000000 0.000000 0.000000
2.53390 5.19451 5.19451 -0.025228 0.000000 0.000000
7.85512 5.19451 5.19451 0.025228 0.000000 0.000000
5.19451 5.19451 2.53390 0.000000 0.000000 -0.025228
5.19451 5.19451 7.85512 0.000000 0.000000 0.025228
5.19451 2.53390 5.19451 0.000000 -0.025228 0.000000
5.19451 7.85512 5.19451 0.000000 0.025228 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -31.7198121635 eV
energy without entropy= -31.7233335031 energy(sigma->0) = -31.72098594
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0550: real time 0.0552
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 12.0729: real time 12.1234
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 38.8 %
volume of typ 2: 4.5 %
volume of typ 3: 3.6 %
volume of typ 4: 8.7 %
total charge
# of ion s p d tot
------------------------------------------
1 1.994 5.856 0.235 8.085
2 1.994 5.856 0.235 8.085
3 0.628 0.539 9.924 11.091
4 0.162 0.130 9.086 9.378
5 1.325 2.844 0.009 4.177
6 1.325 2.844 0.009 4.177
7 1.325 2.814 0.008 4.147
8 1.325 2.814 0.008 4.147
9 1.325 2.844 0.009 4.177
10 1.325 2.844 0.009 4.177
--------------------------------------------------
tot 12.73 29.38 19.53 61.64
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.001 0.001
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 81627. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 17642. kBytes
fftplans : 2981. kBytes
grid : 19512. kBytes
one-center: 311. kBytes
wavefun : 11181. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 12.826
User time (sec): 12.704
System time (sec): 0.122
Elapsed time (sec): 13.268
Maximum memory used (kb): 221944.
Average memory used (kb): N/A
Minor page faults: 58173
Major page faults: 17
Voluntary context switches: 1074