[Pw_forum] a problem in calculation force constant with q2r.x.
Stefano de Gironcoli
degironc at sissa.it
Sun Nov 4 08:51:41 CET 2007
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 ...
>
> >************************************************************************
>
>
> ------------------------------------------------------------------------
> 雅虎邮箱,终生伙伴!
> <https://member.cn.yahoo.com/cnreg/reginfo.html?id=89034>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
More information about the Pw_forum
mailing list