[Pw_forum] missing q-points

[Gabriele Sclauzero]

I tried to reproduce your error but I couldn't. I've used the cvs version of QE on my 
Linux Intel PC and I could obtain the interatomic force constants without any error 
message. Here is the output from q2r

[sclauzer at brenta:~/tmp/Graphene]$ /scratch/sclauzer-exec/espresso-4.1CVS/bin/q2r.x < 
anvari.q2r.in | tee anvari.q2r.out
   reading grid info from file graphene.dyn0
   reading force constants from file graphene.dyn1
   Dielectric Tensor not found
   nqs=            1
  q=   0.00000000  0.00000000  0.00000000
   reading force constants from file graphene.dyn2
   nqs=            3
  q=   0.00000000 -0.60905451  0.00000000
  q=   0.52745668  0.30452725  0.00000000
  q=  -0.52745668  0.30452725  0.00000000

       q-space grid ok, #points =    4

       fft-check warning: sum of imaginary terms = .8800000E-06

If you used an older version of QE, please try with the latest 4.0.5 or the CVS one.

Regards,

Gabriele

Mehrnaz Anvari wrote:
> 
> Hi
> First I have to say as Eyvaz had suggested I ran my ph.x code for same 
> nq1,nq2,nq3 (2,2,2) but I get the previous error. I ran kpoints.x but I 
> did'nt understand how could it help me, because I have done scf 
> calculations with 12x12x1 grid and I have got same k as I got from 
> kpoints.x.
> In the following as you wanted you could check some parts of my input & 
> output.
> _*scf calculations*_
> /
> &system
> ibrav = 0 , celldm(1) =4.92 , nat= 2, ntyp= 1,
> ecutwfc =35, ecutrho=500 , occupations='smearing', degauss=0.02,
> smearing='m-p',
> /
> &electrons
> diagonalization='cg'
> mixing_beta = 0.7
> conv_thr = 1.0d-9
> /
> ATOMIC_SPECIES
> C 12.0107 C.pbe-van_bm.UPF
> CELL_PARAMETERS HEXAGONAL
> 0.947945153 0.000000000 0.000000000
> -0.473972577 0.820944584 0.000000000
> 0.000000000 0.000000000 10.017908940
> ATOMIC_POSITIONS {crystal}
> C 0.000000000 0.000000000 0.000000000
> C 0.333333300 0.666666700 0.000000000
> K_POINTS AUTOMATIC
> 12 12 1 1 1 1
> 
> _*phonon calculations*_
> 
> tr2_ph=1.0d-14,
> prefix='Graphene',
> ldisp=.true.,
> nq1=2, nq2=2, nq3=1
> amass(1)=12.0107,
> outdir='/home/mehrnaz/scratch/tmp2/',
> fildyn='graphene.dyn',
> /
> 
> _*q2r.out*_
> nqs= 1
> q= 0.00000000 0.00000000 0.00000000
> reading force constants from file graphene.dyn2
> nqs= 1
> q= 0.00000000 -0.60905451 0.00000000
> 
> from init : error # 1
> missing q-point(s)!
> stopping ...
> Mehrnaz
> Iran University Of Science & Technology
> 
>  
> 
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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| email: sclauzer at sissa.it                         |
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