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["Nichols A. Romero" <nromero@uiuc.edu>]

Hi,

I'm doing a straightforward phonon calculation for fullerenes in a SC
box, just doing q=0,0,0.

For each perturbation, I need about 44 SCF cycles to reach convergence.
This seems like quite a bit considering that WFK are pre-conditioned
with those of the unperturbed groundstate calculation.

I'm starting to wonder if I don't have some parameter set incorrectly,
e.g. dimiex or diemac.

Also, when doing response calculation in parallel does it parallelize
trivially? or is it restricted to by the number of kpts and spins.

I'm attaching my inputfile.

 acell 3*25
 ecut 50 Ry
 enunit 2  
 natom  29
 nband  70
 nstep 500
 ntypat 2
 prtvol 3
 rprim   1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
 tolwfr 1.0d-16
 typat
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 1
 2
 xcart
  4.4435614233E+00  1.0045927297E+00 -9.9912245547E-01
  3.2965031371E+00  3.2924841976E+00  9.9445554601E-02
  3.2952950752E+00  1.2483220506E-01  3.3088090978E+00
  2.7922564088E+00  2.8094949302E+00  2.7904077156E+00
  4.4427561909E+00 -1.0040210357E+00  1.0361334566E+00
  1.0186213957E-01  3.3084170519E+00  3.2820400623E+00
 -1.0124523765E+00  1.0318305743E+00  4.4363209562E+00
 -4.4301068320E+00  1.0038928391E+00  1.0062795413E+00
 -3.2909476236E+00 -9.5028092171E-02  3.2980952239E+00
 -3.2900531739E+00  3.2808172295E+00 -1.2229033865E-01
 -1.0114343590E+00  4.4332709764E+00  9.9011297272E-01
  3.3082585306E+00 -1.2797379812E-01 -3.2762804606E+00
  1.0262468582E+00  9.7665942078E-01 -4.4295823097E+00
 -9.5186324265E-02  3.2648857676E+00 -3.3051643836E+00
  1.0144251158E+00  4.4231692966E+00 -1.0281255165E+00
  1.0126929243E+00 -9.8689022357E-01  4.4532604958E+00
  3.3070563126E+00 -3.2953604332E+00 -6.6569108040E-02
 -9.7204936859E-02 -3.2783537919E+00  3.3248643914E+00
  1.0245289739E+00 -4.4330279788E+00  1.0523009777E+00
  2.8115460348E+00 -2.8141042671E+00 -2.7595757545E+00
 -2.7858702543E+00 -2.7861620080E+00  2.8167813569E+00
 -3.2799766672E+00 -3.3046640998E+00  1.3053960501E-01
 -9.9365225072E-01 -4.4497583973E+00 -9.7341920617E-01
 -4.4231575807E+00 -1.0314542403E+00 -1.0024239518E+00
 -2.7841756646E+00  2.7638646311E+00 -2.8068517890E+00
 -3.2790891114E+00  7.1009957027E-02 -3.2901353093E+00
 -9.9264928550E-01 -1.0485811504E+00 -4.4200535856E+00
  1.2460251418E-01 -3.3216696602E+00 -3.2612500206E+00
  7.4755374696E-03 -5.9688480643E-03  9.0676144597E-03
 znucl    6.0 40.0
# ionmov    2
# optcell   1
# ntime   20
 diemix   0.99
 diemac   1.0
 nline 10
 isecur 1
# needed for later use with phonon calculation
 istwfk 2
# phonon calculation parameters
 irdwk 1
 rfphon 1
 rfatpol 1 29
 rfdir 1 1 1
 nqpt 1
 qpt 0 0 0
# may solve mem problems
# mkmem  0
# mffmem 0
# mkqmem 0
# mk1mem 0
# save disk space
 prtwf  0

Bests,
-- 
Nichols A. Romero

4-133 ESB, MC 704                           508 East Michigan Avenue
1110 West Green Street                      Apartment 12
Urbana, IL 61801-3080                       Urbana, IL 61801-5176
(217) 333-6108                              (217) 417-5210