./Stage_1/VASP_OUTCAR output for 262: (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 2024.09.13 08:19:14
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 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 = 900
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.2
ISPIN = 2
MAGMOM = 3*0 0.001 6*0
INIWAV = 1
ISTART = 0
NELMDL = 2
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 = 64
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 !!! |
| |
| 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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-1
positions in direct lattice
No initial velocities read in
exchange-correlation table for MBJ
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 = 128. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 128
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 = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
POSCAR = (Cs2AgInCl6)4 (Fm-3m) ~ Cs2InAgCl6_mp-1
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 = T 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 = 900; NELMIN= 2; NELMDL= 2 # 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 = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.20 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:
METAGGA = MBJ 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:
MBJ:
CMBJ = 1.0000
CMBJA= -0.0120
CMBJB= 1.0230
CMBJE= 0.5000
Accuracy and mixing parameters for tau-dependent meta-GGA functionals:
LMAXTAU = 6
LMIXTAU = T
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 86
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 69966. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 17661. kBytes
fftplans : 1429. kBytes
grid : 14964. kBytes
one-center: 311. kBytes
wavefun : 5601. kBytes
INWAV: cpu time 0.0001: real time 0.0004
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 0.0010000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 913 (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 0.0012: real time 0.0013
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0784: real time 0.0787
CMBJ = 1.0000
SETDIJ: cpu time 0.2869: real time 0.2878
TRIAL : cpu time 1.5452: real time 1.5529
CORREC: cpu time 0.0003: real time 0.0003
LOOP: cpu time 1.9141: real time 1.9232
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.2148053E+04 (-0.4377365E+04)
number of electron 84.0000000 magnetization 0.0010000
augmentation part 84.0000000 magnetization 0.0010000
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 = 512.30424545
PAW double counting = 5111.53062508 -3491.87699079
entropy T*S EENTRO = -0.02132585
eigenvalues EBANDS = -135.57376055
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 2148.05294610 eV
energy without entropy = 2148.07427195 energy(sigma->0) = 2148.06005472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 2.3221: real time 2.3333
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.4597: real time 0.4620
LOOP: cpu time 2.7826: real time 2.7966
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.5884160E+03 (-0.5448945E+03)
number of electron 84.0000008 magnetization 0.0551140
augmentation part 3.9836450 magnetization -0.0106956
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 = 512.30424545
PAW double counting = 5111.53062508 -3491.87699079
entropy T*S EENTRO = -0.00333850
eigenvalues EBANDS = -724.00772250
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1559.63697149 eV
energy without entropy = 1559.64031000 energy(sigma->0) = 1559.63808433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
POTLOK: cpu time 0.0349: real time 0.0350
CMBJ = 1.2242
SETDIJ: cpu time 0.2894: real time 0.2902
TRIAL : cpu time 0.4156: real time 0.4184
CORREC: cpu time 0.0003: real time 0.0003
CHARGE: cpu time 0.4500: real time 0.4523
LOOP: cpu time 1.1904: real time 1.1965
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7509757E+01 (-0.2963788E+11)
number of electron 83.9999988 magnetization -0.0341295
augmentation part -16.9311222 magnetization -1.1624257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 218.27460992
Ewald energy TEWEN = -4615.04387422
-Hartree energ DENC = -1605.19180749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2106442.51745932
PAW double counting = 34676.36419579 -33137.69981168
entropy T*S EENTRO = -0.01545108
eigenvalues EBANDS = -2106595.86021043
atomic energy EATOM = 6183.78950611
---------------------------------------------------
free energy TOTEN = 1567.14672880 eV
energy without entropy = 1567.16217988 energy(sigma->0) = 1567.15187916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
POTLOK: cpu time 0.0341: real time 0.0343
CMBJ = NaN
SETDIJ: cpu time 0.2892: real time 0.2901
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR ROTDIA: Call to routine ZHEEV failed! Error code was 127 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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