My Community

Hi all,

I wanted to compute a TD-DFT calculation so I followed this tutorial (http://cms.mpi.univie.ac.at/vasp/vasp/B ... tions.html)

For the first calculation, I had no problem (I mean, I think) because the computations finished normally
Here was my INCAR (in bold are the required tag):
____________________________
SYSTEM = CaGaSiO

################### ELECTRONIC SCF CALCULATION ######################

PREC = ACCURATE # Usually Normal for geom. optimisation and Accurate for Etot and DOS calc.
ENCUT = 600 # Cutoff energy of the plane wave basis set (eV)
IALGO = 38 # Algorithm electronic density minimization.

LREAL= FALSE # Auto for geom. opt. and .FALSE. for Etot and DOS calc.
# ISYM = 0 # Do the calculation without sym.
# NELM = 15
# NELECT = 1816
# ICHARG = 11 # = 11 non AUTO
################### GEOMETRY OPTIMIZATION ######################
NELM = 80
IBRION = 2 # Algorithm for the geom. optim.
NSW = 0 # Max. number of iterations / 0 if no geom. optim.
ISIF = 0
# EDIFF = 1.0E-6 # 2 = only atomic positions / 6 = only cell param. / 3 = Full geom. optim.
EDIFFG =-1E-02 # Convergence criterion for Geom. Optim. +:energy (eV) / -:force (eV/A)
# EDIFFG =0.1E-02 # Convergence criterion for Geom. Optim. +:energy (eV) / -:force (eV/A)

################### DOS SMEARING ######################

# ISMEAR = 0 ; sigma = 0.05 # partial occupancy of the wave function (Geom. Optim.)

ISMEAR = -5 # tetrahedron method with Blochl corrections for DOS or Etot
NEDOS = 2000
RWIGS = 1.76 1.22 1.11 0.66
EMIN = -5
EMAX = 10
NPAR=1
LORBIT = 11

LOPTICS = .TRUE.
NBANDS = 220

################### MAGNETISM ########################

#ISPIN = 2
#MAGMOM = 12*0 1*2 7*4 12*-4 48*0
#LDAU = .TRUE.
#LDAUTYPE = 2
#LDAUL = -1 2 2 -1
#LDAUU = 0.0 4.00 3.94 0.
#LDAUJ = 0.0 0.0 0.0 0.
#NUPDOWN = 6

################### NMR CALC. ######################

# LEFG = .TRUE.
# QUAD_EFG = -204.0 150.0 0.0 0.0


################### Hybrid ######################

HSE
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.375
ALGO = ALL ; TIME = 0.2 ; LDIAG = .TRUE.
PRECFOCK = Normal # (coarse grid for HF, soft augmentation charge)
__________


After this computation, I started the second one but it aborts systematically:

OUTCAR :
Found 12 irreducible k-points:

Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 -0.000000 1.000000
0.000000 0.500000 -0.000000 1.000000
0.500000 0.500000 -0.000000 1.000000
0.000000 0.000000 0.333333 1.000000
0.500000 -0.000000 0.333333 1.000000
0.000000 0.500000 0.333333 1.000000
0.500000 0.500000 0.333333 1.000000
-0.000000 0.000000 -0.333333 1.000000
0.500000 0.000000 -0.333333 1.000000
0.000000 0.500000 -0.333333 1.000000
0.500000 0.500000 -0.333333 1.000000

Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.063316 -0.000453 -0.000000 1.000000
-0.000453 0.063316 0.000000 1.000000
0.062863 0.062863 -0.000000 1.000000
-0.000000 0.000000 0.063934 1.000000
0.063316 -0.000453 0.063934 1.000000
-0.000454 0.063317 0.063935 1.000000
0.062863 0.062863 0.063934 1.000000
0.000000 -0.000000 -0.063934 1.000000
0.063317 -0.000454 -0.063935 1.000000
-0.000453 0.063316 -0.063934 1.000000
0.062863 0.062863 -0.063934 1.000000

TETIRR: Found 72 inequivalent tetrahedra from 72
files read and symmetry switched off, memory is now:
total amount of memory used by VASP on root node 177566. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 79672. kBytes
fftplans : 4759. kBytes
grid : 15620. kBytes
one-center: 373. kBytes
HF : 518. kBytes
nonlr-proj: 5781. kBytes
wavefun : 40843. kBytes

Basis sets for responsefunctions:
=================================
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5937
k-point 2 : 0.5000-0.0000-0.0000 plane waves: 5932
k-point 3 : 0.0000 0.5000-0.0000 plane waves: 5932
k-point 4 : 0.5000 0.5000-0.0000 plane waves: 5868
k-point 5 : 0.0000 0.0000 0.3333 plane waves: 5903
k-point 6 : 0.5000-0.0000 0.3333 plane waves: 5902
k-point 7 : 0.0000 0.5000 0.3333 plane waves: 5902
k-point 8 : 0.5000 0.5000 0.3333 plane waves: 5932
k-point 9 : -0.0000 0.0000-0.3333 plane waves: 5903
k-point 10 : -0.5000 0.0000-0.3333 plane waves: 5902
k-point 11 : -0.0000-0.5000-0.3333 plane waves: 5902
k-point 12 : -0.5000-0.5000-0.3333 plane waves: 5932

maximum and minimum number of plane-waves per node : 5937 5868

maximum number of plane-waves: 5937
maximum index in each direction:
IXMAX= 13 IYMAX= 13 IZMAX= 8
IXMIN= -13 IYMIN= -13 IZMIN= -8

WARNING: aliasing errors must be expected set NGX to 54 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 34 to avoid them
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
allocating 0 responsefunctions rank= 5940
NQ= 1 0.0000 0.0000 0.0000,
parallelization over bands

Bands included in the BSE
VB(min)= 1 VB(max)= 92
CB(min)= 93 CB(max)= 184

parameters for screened Coulomb W: AEXX= 0.3750000 HFSCREEN= 0.2000000
BSE (scaLAPACK) single prec attempting allocation of 6.877 Gbyte rank= 101568

total amount of memory used by VASP on root node 7054938. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 79672. kBytes
fftplans : 4759. kBytes
grid : 15620. kBytes
one-center: 373. kBytes
HF : 518. kBytes
nonlr-proj: 5781. kBytes
wavefun : 40843. kBytes
response : 0. kBytes
bse : 6877372. kBytes

________________

With this incar file :
SYSTEM = CaGaSiO

################### ELECTRONIC SCF CALCULATION ######################

PREC = ACCURATE # Usually Normal for geom. optimisation and Accurate for Etot and DOS calc.
ENCUT = 600 # Cutoff energy of the plane wave basis set (eV)
IALGO = 38 # Algorithm electronic density minimization.

LREAL= FALSE # Auto for geom. opt. and .FALSE. for Etot and DOS calc.
# ISYM = 0 # Do the calculation without sym.
# NELM = 15
# NELECT = 1816
# ICHARG = 11 # = 11 non AUTO
################### GEOMETRY OPTIMIZATION ######################
NELM = 80
IBRION = 2 # Algorithm for the geom. optim.
NSW = 0 # Max. number of iterations / 0 if no geom. optim.
ISIF = 0
# EDIFF = 1.0E-6 # 2 = only atomic positions / 6 = only cell param. / 3 = Full geom. optim.
EDIFFG =-1E-02 # Convergence criterion for Geom. Optim. +:energy (eV) / -:force (eV/A)
# EDIFFG =0.1E-02 # Convergence criterion for Geom. Optim. +:energy (eV) / -:force (eV/A)

################### DOS SMEARING ######################

# ISMEAR = 0 ; sigma = 0.05 # partial occupancy of the wave function (Geom. Optim.)

ISMEAR = -5 # tetrahedron method with Blochl corrections for DOS or Etot
NEDOS = 2000
RWIGS = 1.76 1.22 1.11 0.66
EMIN = -5
EMAX = 10
# NPAR=1
LORBIT = 11

#LOPTICS = .TRUE.
NBANDS = 220

################### MAGNETISM ########################

#ISPIN = 2
#MAGMOM = 12*0 1*2 7*4 12*-4 48*0
#LDAU = .TRUE.
#LDAUTYPE = 2
#LDAUL = -1 2 2 -1
#LDAUU = 0.0 4.00 3.94 0.
#LDAUJ = 0.0 0.0 0.0 0.
#NUPDOWN = 6

################### NMR CALC. ######################

# LEFG = .TRUE.
# QUAD_EFG = -204.0 150.0 0.0 0.0


################### Hybrid ######################

HSE
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.375
ALGO = TDHF ; TIME = 0.2 ; LDIAG = .TRUE.
PRECFOCK = Normal # (coarse grid for HF, soft augmentation charge)

_______________

I am starting to be crazy because I really don't see the mistake. Do you see any problem in my INCAR's file ?

Thx in advance

Best,

HF is only implemented for NPAR=number of nodes.
Otherwise communication between nodes would be required during the
calculation of the exchange potential, which would be utterly slow.

Hey,

I'll try it.

Last small question, what's the tag for TD-HSE ? Just : TD-HSE ?

Best,

Update,

Well, the first step seems OK.
However, the second one is still aborting (see below).

Do you see any reason ?

Best,

--- FROM OUTCAR ---

parameters for screened Coulomb W: AEXX= 0.2500000 HFSCREEN= 0.2000000
BSE (scaLAPACK) single prec attempting allocation of 0.067 Gbyte rank= 8192

total amount of memory used by VASP on root node 139733. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 4147. kBytes
fftplans : 16740. kBytes
grid : 9842. kBytes
one-center: 49. kBytes
HF : 9. kBytes
nonlr-proj: 517. kBytes
wavefun : 11321. kBytes
response : 0. kBytes
bse : 67108. kBytes

BLAS level 3 operations / number of FFT's:
number of FFTs for wave wavefunctions 800. fft
number of operations in four-orbital integrals -94.46 Gflops, 221200. fft
BSESET: cpu time 84.81: real time 84.82
BSESUM: cpu time 0.00: real time 0.00

total amount of memory used by VASP on root node 111635. kBytes
========================================================================

base : 30000. kBytes
nonl-proj : 4147. kBytes
fftplans : 16740. kBytes
grid : 9842. kBytes
one-center: 49. kBytes
HF : 9. kBytes
nonlr-proj: 517. kBytes
wavefun : 0. kBytes
response : 0. kBytes
bse : 50331. kBytes

BSEDIAG: cpu time 257.59: real time 258.12
BSEOSZI: cpu time 12.30: real time 12.39

--- INCAR ---
################### ELECTRONIC SCF CALCULATION ######################
PREC = ACCURATE # Usually Normal for geom. optimisation and Accurate for Etot and DOS calc.
ENCUT = 400 # Cutoff energy of the plane wave basis set (eV)
IALGO = 38 # Algorithm electronic density minimization.
ADDGRID = T # improve accuracy by adding features into the grid
LREAL= FALSE # Auto for geom. opt. and .FALSE. for Etot and DOS caAUTO
#ISYM = 0 # Do the calculation without sym.
# NELECT = 1816 # number of elec

ISMEAR = 0 ; sigma = 0.01 # partial occupancy of the wave function (Geom. Optim.)
NBANDS = 128
# ISMEAR = -4 # tetrahedron method with Blochl corrections for DOS or Etot
NEDOS = 4000
# RWIGS = 1.27 0.82 0.37
EMIN = -20
EMAX = 20
# NPAR = 1 # full parallel
LORBIT= 11 # LORBIT = 0 | 1 | 2 | 5 | 10 | 11 | 12 RWIGS required for 0-5
# NBANDS = 24

HSE
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; AEXX = 0.25
ALGO = TDHF ; TIME = 0.2 ; LDIAG = .TRUE.
PRECFOCK= FAST # (coarse grid for HF, soft augmentation charge)


--- OSZICAR ---
energies w=

--- job-vasp-out ---
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
the WAVEDER file was read successfully
energies w=

responsefunction array rank=2952
LDA part: xc-table for Pade appr. of Perdew
allocating 0 responsefunctions rank= 2952
allocating 0 responsefunctions rank= 2952
Doing 0 frequencies on each core in blocks of 0
allocating two-electron 4 orbital integral table 32 32 32 32
BSE (scaLAPACK) single prec attempting allocation of 0.067 Gbyte rank= 8192
BSE setting up matrix
|.........|....... BSE redistributing all elements

BSE diagonalizing matrix (scaLAPACKaware)
BSE calculating oscillator strength
VASP MPI job : end

___________________________________________________________