ABINIT Discussion Forums

Respected Sir, and Dear Abinit users,
Here we are facing the problem regarding the slow calculation to compute phonon dispersion.
for saving the core memory and fast calculation we need to apply mkmem, mkqmem, and mk1mem, but as we are including this flags in the input file code stops to calculate after finishing the ground state total energy and pressure. The input file and error coming in log file is give below.
Please suggest me more.
Input file
************************************************
# Phonon spectrum for ZrC

#Set 1 : ground state self-consistency
ndtset 52 #self-consistency

getwfk1 -1 # Cancel default
kptopt1 1 # Automatic generation of k points, taking into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 1.0d-20 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
prtwf1 1
prtden1 1

#Q vectors for all datasets

#Complete set of symmetry-inequivalent qpt chosen to be commensurate
# with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
# nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
# file as qpt set. Set nstep=1 so only one iteration runs.

nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
# This is the default for all datasets and must
# be explicitly turned off for dataset 1.
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 8.33333333E-02 0.00000000E+00 0.00000000E+00
qpt5 1.66666667E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt7 3.33333333E-01 0.00000000E+00 0.00000000E+00
qpt8 4.16666667E-01 0.00000000E+00 0.00000000E+00
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt10 8.33333333E-02 8.33333333E-02 0.00000000E+00
qpt11 1.66666667E-01 8.33333333E-02 0.00000000E+00
qpt12 2.50000000E-01 8.33333333E-02 0.00000000E+00
qpt13 3.33333333E-01 8.33333333E-02 0.00000000E+00
qpt14 4.16666667E-01 8.33333333E-02 0.00000000E+00
qpt15 5.00000000E-01 8.33333333E-02 0.00000000E+00
qpt16 -4.16666667E-01 8.33333333E-02 0.00000000E+00
qpt17 -3.33333333E-01 8.33333333E-02 0.00000000E+00
qpt18 -2.50000000E-01 8.33333333E-02 0.00000000E+00
qpt19 -1.66666667E-01 8.33333333E-02 0.00000000E+00
qpt20 -8.33333333E-02 8.33333333E-02 0.00000000E+00
qpt21 1.66666667E-01 1.66666667E-01 0.00000000E+00
qpt22 2.50000000E-01 1.66666667E-01 0.00000000E+00
qpt23 3.33333333E-01 1.66666667E-01 0.00000000E+00
qpt24 4.16666667E-01 1.66666667E-01 0.00000000E+00
qpt25 5.00000000E-01 1.66666667E-01 0.00000000E+00
qpt26 -4.16666667E-01 1.66666667E-01 0.00000000E+00
qpt27 -3.33333333E-01 1.66666667E-01 0.00000000E+00
qpt28 -2.50000000E-01 1.66666667E-01 0.00000000E+00
qpt29 -1.66666667E-01 1.66666667E-01 0.00000000E+00
qpt30 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt31 3.33333333E-01 2.50000000E-01 0.00000000E+00
qpt32 4.16666667E-01 2.50000000E-01 0.00000000E+00
qpt33 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt34 -4.16666667E-01 2.50000000E-01 0.00000000E+00
qpt35 -3.33333333E-01 2.50000000E-01 0.00000000E+00
qpt36 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt37 3.33333333E-01 3.33333333E-01 0.00000000E+00
qpt38 4.16666667E-01 3.33333333E-01 0.00000000E+00
qpt39 5.00000000E-01 3.33333333E-01 0.00000000E+00
qpt40 -4.16666667E-01 3.33333333E-01 0.00000000E+00
qpt41 -3.33333333E-01 3.33333333E-01 0.00000000E+00
qpt42 4.16666667E-01 4.16666667E-01 0.00000000E+00
qpt43 5.00000000E-01 4.16666667E-01 0.00000000E+00
qpt44 -4.16666667E-01 4.16666667E-01 0.00000000E+00
qpt45 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt46 2.50000000E-01 1.66666667E-01 8.33333333E-02
qpt47 3.33333333E-01 1.66666667E-01 8.33333333E-02
qpt48 4.16666667E-01 1.66666667E-01 8.33333333E-02
qpt49 5.00000000E-01 1.66666667E-01 8.33333333E-02
qpt50 -4.16666667E-01 1.66666667E-01 8.33333333E-02
qpt51 3.33333333E-01 2.50000000E-01 8.33333333E-02
qpt52 4.16666667E-01 2.50000000E-01 8.33333333E-02


# nction calculation of d/dk wave function

iscf2 -3 # Need this non-self-consistent option for d/dk
kptopt2 2 # Modify default to use time-reversal symmetry
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
# tolvrs2 0.0 # Cancel default for d/dk
tolwfr2 1.0d-18 # Use wave function residual criterion instead
prtwf2 2
prtden2 2

#Set 3 : Response function calculation of Q=0 phonons and electric field pert.

getddk3 2 # d/dk wave functions from last dataset
kptopt3 2 # Modify default to use time-reversal symmetry
rfelfd3 3 # Electric-field perturbation response only

#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)

getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 2 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 3-10
#######################################################################
#Common input variables
#Definition of the unit cell

acell 3*8.915
spgroup 225
angdeg 90 90 90
brvltt -1
# strtarget 1.24570127E+01 1.24570127E+01 1.24570127E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00
# rprim 0.0 0.5 0.5 # In lessons 1 and 2, these primitive vectors
# 0.5 0.0 0.5 #(to be scaled by acell) were 1 0 0 0 1 0 0 0 le1
# 0.5 0.5 0.0 # that is, the default.

#Definition of the atom types
ntypat 2 # There are two types of atom
znucl 40 6 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, type 1 is the Aluminum,
# type 2 is the Arsenic.

#Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As).

xred 0.0 0.0 0.0
0.5 0.5 0.5

#Gives the number of band, explicitely (do not take the default)
nband 16
#Exchange-correlation functional
ixc 9 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 40.0 # Maximal kinetic energy cut-off, in Hartree
nsppol 2
nspden 2
#Definition of the k-point grid
ngkpt 12 12 12
nshiftk 4 # Use one copy of grid only (default)
shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
0.0 0.5 0.0
0.5 0.0 0.0
0.5 0.5 0.5

#Definition of the SCF procedure
iscf 7 # Self-consistent calculation, using algorithm 5
nstep 100 # Maximal number of SCF cycles
diemac 1.0d60 # is described in the "dielng" input variable section.
occopt 4
tsmear 0.04
mkmem 0
mkqmem 0
mk1mem 0
#iprcel 45
ntime 50
#nline 10
#nnsclo 12 # The dielectric constant of AlAs is smaller that the one of Si (=12).
*********************************************************************************************

Error in log file
*******************************************************************************************
------
-----
P-0000 - newkpt: read input wf with ikpt,npw= 19 2128, make ikpt,npw= 48 2128
-P-0000 - newkpt: read input wf with ikpt,npw= 20 2128, make ikpt,npw= 49 2128
-P-0000 - newkpt: read input wf with ikpt,npw= 14 2127, make ikpt,npw= 50 2127
-P-0000 - newkpt : prtvol=0 or 1, do not print more k-points.
-P-0000
-P-0000 Subroutine Unknown:0:ERROR
-P-0000 Reading option of rwwf. Trying to read
-P-0000 the (npw,nspinor,nband) record of a wf file, unit= 3
-P-0000 gave iostat= -1. Your file is likely not correct.
-P-0000 Action: check your input wf file.
-P-0000
-P-0000 leave_new : decision taken to exit ...

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Apparently I am having the same problem... OMG is it caused by mem? I thought it wouldnt change final output WF... Did you already find out why?