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[Matthieu Verstraete <mjv500@york.ac.uk>]

Of course, nettiquette oblige!

Here are my 2 input files, for the phonon calculation with 8x8x8 kpoints 
which stops before calculating anything, complining it creates too many 
communicators, and the input for the ddk+phonons (4x4x4 kpoints) which 
converges the first phonon (the ddk is fine) and then stops. I have rerun 
them with localrdwf 0 to see if this could fix it... Shouldn't be the 
problem, but you never know with parallel computing.

Matthieu


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================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14ndtset 6
jdtset   3 4 5    6 7 8

npfft 1
npband 32

#mkmem 0
#mk1mem 0
#mkqmem 0

# DATASET 2 : get k+q wavefunctions
iscf2   -3 tolwfr2 1.0d-22 getden2 1 kptopt2 3 nqpt2   1 qpt2    0.00E+00  
0.00E+00  5.00E-01

rfatpol3 1 1 rfdir3   1 0 0 getwfk3  1   qpt3    0.00E+00  0.00E+00  5.00E-01
rfatpol4 1 1 rfdir4   0 1 0 getwfk4  1   qpt4    0.00E+00  0.00E+00  5.00E-01
rfatpol5 1 1 rfdir5   0 0 1 getwfk5  1   qpt5    0.00E+00  0.00E+00  5.00E-01

rfatpol6 2 2 rfdir6   1 0 0 getwfk6  1   qpt6    0.00E+00  0.00E+00  5.00E-01
rfatpol7 2 2 rfdir7   0 1 0 getwfk7  1   qpt7    0.00E+00  0.00E+00  5.00E-01
rfatpol8 2 2 rfdir8   0 0 1 getwfk8  1   qpt8    0.00E+00  0.00E+00  5.00E-01

###########################################

rfphon 1
kptopt 3
nqpt 1
prtgkk 1
tolvrs 1.0e-9

  ecut 80.
  ixc 1 #CA-PZ
# SC cycle control
  nstep 100

# Atomic cell
  acell 3*5.446 Angstrom #Theoretical lattice constant
  rprim 0.0 1/2 1/2 #FCC primitive vectors, to be scaled by acell
        1/2 0.0 1/2
        1/2 1/2 0.0
  natom 2 ntypat 2 typat 1 2
  znucl 31 33
  xred  0.0 0.0 0.0
        1/4 1/4 1/4

# GS Specific
  iscf   7
  nband  18
  prtden 1
  prtwf  1
  ngkpt  8 8 8  ! centered the kpoint grid for elphon
  nshiftk 4
  shiftk 0.0 0.0 0.0
          0.0 1/2 1/2
          1/2 0.0 1/2
          1/2 1/2 0.0
prteig 1
chkexit 0
ndtset 6
jdtset  3 4 5    6 7 8

#mkmem 0
#mk1mem 0
#mkqmem 0

# DATASET 2 : get k+q wavefunctions
#iscf2   -3 tolwfr2 1.0d-22 getden2 1 kptopt2 3 nqpt2   1 qpt2   0.00E+00  
0.00E+00  0.00E+00
# DATASET 2 : get ddk
iscf2   -3 tolwfr2 1.0d-22 getwfk2 1 rfelfd2 2 rfdir2 1 1 1   
kptopt2 2 nqpt2   1 qpt2   0.00E+00  0.00E+00  0.00E+00

rfatpol3 1 1 rfdir3   1 0 0 getddk3 2 rfelfd3 3  getwfk3  1   qpt3   0.00E+00 
 0.00E+00  0.00E+00
rfatpol4 1 1 rfdir4   0 1 0 getddk4 2 rfelfd4 3  getwfk4  1   qpt4   0.00E+00 
 0.00E+00  0.00E+00
rfatpol5 1 1 rfdir5   0 0 1 getddk5 2 rfelfd5 3  getwfk5  1   qpt5   0.00E+00 
 0.00E+00  0.00E+00

rfatpol6 2 2 rfdir6   1 0 0 getddk6 2 rfelfd6 3  getwfk6  1   qpt6   0.00E+00 
 0.00E+00  0.00E+00
rfatpol7 2 2 rfdir7   0 1 0 getddk7 2 rfelfd7 3  getwfk7  1   qpt7   0.00E+00 
 0.00E+00  0.00E+00
rfatpol8 2 2 rfdir8   0 0 1 getddk8 2 rfelfd8 3  getwfk8  1   qpt8   0.00E+00 
 0.00E+00  0.00E+00

###########################################

rfphon 1
kptopt 3
nqpt 1
prtgkk 1
tolvrs3 1.0e-9
tolvrs4 1.0e-9
tolvrs5 1.0e-9
tolvrs6 1.0e-9
tolvrs7 1.0e-9
tolvrs8 1.0e-9

  ecut 80.
  ixc 1 #CA-PZ
# SC cycle control
  nstep 100

# Atomic cell
  acell 3*5.446 Angstrom #Theoretical lattice constant
  rprim 0.0 1/2 1/2 #FCC primitive vectors, to be scaled by acell
        1/2 0.0 1/2
        1/2 1/2 0.0
  natom 2 ntypat 2 typat 1 2
  znucl 31 33
  xred  0.0 0.0 0.0
        1/4 1/4 1/4

# GS Specific
  iscf   7
  nband  18
  prtden 1
  prtwf  1
  ngkpt  4 4 4  ! centered the kpoint grid for elphon
  nshiftk 4
  shiftk 0.0 0.0 0.0
          0.0 1/2 1/2
          1/2 0.0 1/2
          1/2 1/2 0.0
prteig 1
chkexit 0