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

[Elie Moujaes]

Dear Andrea,

 

Thanks very much for the information. In fact, when I am running the ph2.in file (for q=2), it runs normally and doesnt give any error except that the output does not have a dynamical matrix i.e. the output looks like:

 

 

Program PHONON v.4.2       starts on  2Jun2010 at 17:44:23 

     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       :     7.04s CPU time,        7.83s WALL time

     INITIALIZATION: 

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

     DYNAMICAL MATRIX:



 

 

 

 

 

 

 



      General routines
     cft3         :      0.03s CPU      0.03s WALL (       3 calls)

 
so it is empty underneath DYNAMICAL MATRIX. The only way i was able to get rid of the recover error is to omit recover=.true. in the ph.in program but I guess this is essential. I will also post the scf calculation below:
 
 
&control
    prefix='phmonog',
    calculation='scf',
    restart_mode='from_scratch',
    pseudo_dir = '/espresso-4.2/pseudo/',
    outdir='/tmp/results_MOUJAES/'
    verbosity='high'
    
 /
 &system    
    ibrav=  4, celldm(1) =4.608737, celldm(3)=5.0, nat=2, ntyp= 1,
    ecutwfc = 110.D0,occupations='smearing', smearing='methfessel-paxton', degauss=0.01
/
 &electrons
    conv_thr=1.D-10,     
    diagonalization='david',
    mixing_mode='plain'
 /
ATOMIC_SPECIES
 C  12.0107  C.pz-vbc.UPF
ATOMIC_POSITIONS crystal
 C 0.000000  0.000000 0.000000  
 C 0.333333  -0.33333 0.000000  
K_POINTS automatic
26 26 1 0 0 0
 
ANY SUGGESTIONS?
 
Thank you
 
Elie Moujaes
University fo Nootingham
NG7 2RD
UK

 

 
> Date: Fri, 4 Jun 2010 21:15:04 +0200
> From: dalcorso at sissa.it
> To: pw_forum at pwscf.org
> CC: dalcorso at sissa.it
> Subject: [Pw_forum] error while compiling the start_q, last_q, start_irr and last_irr technique
> 
> 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
> 
> This error depends on the fact that the recover procedure is confused 
> because the code was doing the second q point when it was interrupted 
> and
> now you are trying to recover (you have recover=.true.) but ask to calculate
> only q point 1. You are not allowed to change start_q and last_q 
> before finishing a calculation. Probably this part should be more 
> robust for these kind of problems, but at the moment it is not, sorry.
> 
> When you try again and change q point to 2, the recover files are now 
> a mess and you get an error from the library routine that reads
> the recovering files.
> 
> At this point the only solution is to remove the outdir/_ph* files and
> start again. If you have already the dynamical matrices of all q points
> but the first you can simply calculate the gamma point starting from scratch.
> 
> If the problem is still present after cleaning the outdir directory, 
> and it is reproducible, please post also the input of pw.x.
> 
> HTH
> 
> Andrea
> 
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