[Pw_forum] missing q-points

[Mehrnaz Anvari]

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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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