[Pw_forum] a problem in calculation force constant with q2r.x.

[Stefano de Gironcoli]

The value of the 2nd q vector, the one that creates the problem, is very
small and is assigned to the gamma-point which however is already
filled... there is some problem in the definition or in the managing of
the list...

Two things you could do to help us helping you :

1) there used to be a stupid problem in q2r and dynmat/matdyn codes
where ibrav=0 was not dealt with properly... could you please check
whether your script would work with the equivalent ibrav<>0 ?

2) could you provide also the CELL_PARAMETERS card of your input ? Or
even better, the complete input of your script so that one can try to
reproduce your problem ?

best regards,

Stefano de Gironcoli - SISSA and DEMOCRITOS



shoutian sun wrote:
> >Dear all,
> >I have a problem in calculation force constant with q2r.x.
> >Here are my input files of pw.x ph.x q2r.x. I am so sad. Please tell
>  me the reasons . I need your help, anybody. Thank you.
> +++++++++++++++++++++++++++++++scf.in
> &CONTROL
>    calculation =   'scf' ,
>    restart_mode = 'from_scratch' ,
>    outdir='/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,
>    pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/' ,
>    prefix='alh3' ,
>    tstress = .true. ,
>    tprnfor = .true. ,
>                etot_conv_thr = 1.0E-5  ,
>                forc_conv_thr = 1.0D-4 ,
>  /
>  &SYSTEM
>    ibrav = 0 ,
>    celldm(1) = 1.889725988578923203102406997093   ,
>                          nat  =  16 ,
>                         ntyp  =  2 ,
>                        nspin  =  1
>                      ecutwfc  =  44.0982 ,
>  /
>  &ELECTRONS
>                     conv_thr  =  1.0d-7  ,
>                   mixing_beta =
>  0.7 ,
>  /
> CELL_PARAMETERS (alat)
> ...
> ATOMIC_SPECIES
> ...
> ATOMIC_POSITIONS {crystal}
> ...
> K_POINTS automatic
>   4 4 3 0 0  0
> ++++++++++++++++++++++++++++ph.in
> &inputph
>   tr2_ph=1.0d-12,
>   prefix='alh3',
>   ldisp=.true.,
>   nq1=4, nq2=4, nq3=3
>   epsil=.true. ,
>   amass(1)=26.98,
>   amass(2)=1.0,
>   outdir= '/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,
>   fildyn='alh3.dyn',
>  /
> +++++++++++++++++++++++++++++q2r.in
>  &input
>    fildyn='alh3.dyn', zasr='simple', flfrc='alh3444.fc'
>  /
> ++++++++++++++++++++++++++++q2r.in.out   (The error )
>   reading grid info from file alh3.dyn0
>   reading force constants from file alh3.dyn1
>  macroscopic fields =  T
>    4.51585   0.00000  -0.08800
>    0.00000   4.37104   0.00000
>   -0.08800   0.00000   4.43104
>   na=             1
>    2.74722  -0.27565  -0.08418
>    0.24590   2.66281   0.41340
>   -0.11507  -0.40383   2.71996
>   na=             2
>    2.74722
>    0.27565  -0.08418
>   -0.32097   2.64842  -0.40555
>   -0.11506   0.40383   2.71996
>   na=             3
>    2.74722  -0.27565  -0.08418
>    0.24590   2.66281   0.41340
>   -0.11507  -0.40383   2.71996
>   na=             4
>    2.74722   0.27565  -0.08418
>   -0.32097   2.64842  -0.40555
>   -0.11507   0.40383   2.71996
>   na=             5
>   -0.62424   0.00001   0.05784
>   -0.00008  -0.63566  -0.00071
>    0.06224  -0.00088  -1.42838
>   na=             6
>   -1.06619  -0.39916   0.01343
>   -0.40231  -0.99561   0.02342
>    0.01086   0.02141  -0.62960
>   na=             7
>   -1.06619   0.39915   0.01342
>    0.40230  -0.99561  -0.02341
>    0.01086  -0.02142  -0.62960
>   na=             8
>   -0.62424  -0.00002   0.05784
>    0.00007  -0.63566   0.00072
>    0.06224   0.00091  -1.42838
>   na=             9
>   -1.06613   0.39958   0.01388
>    0.40245  -0.99702  -0.02390
>    0.01136  -0.02197  -0.62981
>   na=           
>  10
>   -1.06613  -0.39958   0.01389
>   -0.40245  -0.99702   0.02391
>    0.01136   0.02197  -0.62981
>   na=            11
>   -0.62425   0.00002   0.05784
>   -0.00007  -0.63567  -0.00072
>    0.06224  -0.00091  -1.42827
>   na=            12
>   -1.06613   0.39959   0.01389
>    0.40248  -0.99704  -0.02391
>    0.01135  -0.02197  -0.62985
>   na=            13
>   -1.06613  -0.39959   0.01388
>   -0.40247  -0.99704   0.02390
>    0.01136   0.02198  -0.62985
>   na=            14
>   -1.06619  -0.39916   0.01342
>   -0.40233  -0.99564   0.02341
>    0.01085   0.02143  -0.62963
>   na=            15
>   -1.06619   0.39916   0.01343
>    0.40233  -0.99563  -0.02342
>    0.01085  -0.02142  -0.62963
>   na=            16
>   -0.62425  -0.00001   0.05784
>    0.00008  -0.63567   0.00071
>    0.06223   0.00088  -1.42827
>   nqs=             1
>  q=   0.00000000  0.00000000  0.00000000
>   reading force constants from file alh3.dyn2
>   nqs=      
>        2
>  q=   0.00095372  0.00000000  0.05148507
>    1   1   1
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from init : error #         1
>       nc already filled: wrong q grid or wrong nr
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> >************************************************************************
>
>
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