[Pw_forum] error while compiling the start_q, last_q, start_irr and last_irr technique

[Elie Moujaes]

Dear all, 

 

I am still using the start_q, last_q, start_irr and last_irr technique (from GRID example) to calculate the phonon dispersion in graphene. Everything is ok until I run ph.x for the first q (q=1 the Gamma point). The input is:

 

Phonon dispersion for monolayer graphene
 &inputph
  tr2_ph=1.0d-13,
  prefix='phmonog',
  ldisp=.true.,
  nq1=8, nq2=8, nq3=1
  start_q=1,
  last_q=1,
  start_irr=1,
  last_irr=4,
  recover=.true.,
  amass(1)=12.0107,  
  outdir='/tmp/results_MOUJAES/q1',
  fildyn='mgraph881.dyn',
/

 

No errors in running ph.x but teh output is a bit strange like :

 

 

Program PHONON v.4.2       starts on  4Jun2010 at 14:35:33 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Ultrasoft (Vanderbilt) Pseudopotentials
     Starting q   2 larger than total number of q points  10 or of last q   1

     PHONON       :     7.10s CPU time,        7.91s WALL time

     INITIALIZATION: 

     init_vloc    :      0.01s CPU      0.02s WALL (       1 calls)
     init_us_1    :      0.02s CPU      0.02s WALL (       1 calls)

     DYNAMICAL MATRIX:












      General routines
     cft3         :      0.02s CPU      0.02s WALL (       3 calls)
 

when I run q=2 (next point with 6 irr representations) with input:

 

Phonon dispersion for monolayer graphene
 &inputph
  tr2_ph=1.0d-13,
  prefix='phmonog',
  ldisp=.true.,
  nq1=8, nq2=8, nq3=1
  start_q=2,
  last_q=2,
  start_irr=1,
  last_irr=6,
  recover=.true.,
  amass(1)=12.0107,  
  outdir='/tmp/results_MOUJAES/q2',
  fildyn='mgraph881.dyn',
/

 

I get a strange error on the screen (not output file which contains no results):

 

WARNING : THERE ARE PENDING ERRORS

PENDING ERROR (ierr=1)

ERROR IN: iotk_open_read (iotk_files.spp:487)

PENDING ERROR (ierr =2) UNRECOVERABLE........

 

Not sure what all this means. Thanks in adavance for any suffestion...

 

 

 

 

 

 


 		 	   		  
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