[Pw_forum] el-ph error in package3.2.3

xu yuehua njuxuyuehua at gmail.com
Tue Mar 25 10:00:13 CET 2008


thank you
at first ,i searched the forum ,i thougt maybe my nq3 is not suitable, so i
reset it 1 or 2,but the problem is still exists
i put the pw.x input
scf -dense k
&CONTROL
calculation  = "scf",
restart_mode='restart'
  prefix       = "cnt-6-0",
  pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
  outdir       = "/home/xyh/home2/pwscf/tmp/",
/
&SYSTEM
  ibrav     = 6,
  a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,
  nat       = 24,
  ntyp      = 1,
  ecutwfc   =30 ,
  occupations='smearing',
  smearing='methfessel-paxton',
  degauss=0.05,
  la2F=.true.
 /
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
C 0.1598076109747137  0.0000733581295555  0.9988311246545628
C 0.1383637216981623  0.0799700788320645  0.1678380030877579
C 0.0798426995334280  0.1384369141302244  0.9988286407140949
C 0.9999265584704412  0.1598077965747077  0.1678355209454405
C 0.9200298333679388  0.1383638955981607  0.9988286537122391
C 0.8615630066697761  0.0798428587334269  0.1678380303859084
C 0.8401921333252918  0.9999267161704418  0.9988311394545569
C 0.8616360358018371  0.9200299972679364  0.1678380140877553
C 0.9201570608665733  0.8615631689697807  0.9988286353140909
C 0.0000731983295529  0.8401922996252896  0.1678354891454415
C 0.0799699142320615  0.8616361968018397  0.9988286107122391
......
.......
.......
K_POINTS {automatic}
1 1 16 0 0 0
--------------------------------------------------------------------
--------------------------------------------------------------------
scf -small -k input
&CONTROL
calculation  = "scf",
restart_mode='restart'
  prefix       = "cnt-6-0",
  pseudo_dir   = "/home/xyh/intel_espresso-3.2/pseudo",
  outdir       = "/home/xyh/home2/pwscf/tmp/",
/
&SYSTEM
  ibrav     = 6,
  a=15,b=15,c=4.2220489108343720,cosab=0.0,cosac=0.0,cosbc=0.0,
  nat       = 24,
  ntyp      = 1,
  ecutwfc   =30 ,
  occupations='smearing',
  smearing='methfessel-paxton',
  degauss=0.05,
/
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS {crystal}
C 0.1598076109747137  0.0000733581295555  0.9988311246545628
C 0.1383637216981623  0.0799700788320645  0.1678380030877579
C 0.0798426995334280  0.1384369141302244  0.9988286407140949
C 0.9999265584704412  0.1598077965747077  0.1678355209454405
C 0.9200298333679388  0.1383638955981607  0.9988286537122391
C 0.8615630066697761  0.0798428587334269  0.1678380303859084
C 0.8401921333252918  0.9999267161704418  0.9988311394545569
C 0.8616360358018371  0.9200299972679364  0.1678380140877553
C 0.9201570608665733  0.8615631689697807  0.9988286353140909
C 0.0000731983295529  0.8401922996252896  0.1678354891454415
C 0.0799699142320615  0.8616361968018397  0.9988286107122391
C 0.1384367405302243  0.9201572206665688  0.1678379970859110
.......
.......
.....
K_POINTS {automatic}
1 1 8  0 0 0
-------------------------------------------------------------------------------------------------------------
-----------------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------------------------
2008/3/25, Dal Corso Andrea <dalcorso at sissa.it>:
>
> Quick fix: if you do not need symmetry analysis of the modes you can
> disable it by setting search_sym=.false. in PH/phq_setup.f90.
> However it is possible that you have found a bug in the code. So please
> provide the input of pw.x.
>
> Best Regards,
>
> Andrea
>
>
>
>
>
>
> On Mon, 2008-03-24 at 11:22 +0800, xu yuehua wrote:
> > my el-ph input file
> > elph
> >  &inputph
> >   tr2_ph=1.0d-12,
> >   prefix='cnt-6-0',
> >   fildvscf="cnt-6-0dv",
> >   amass(1)=12.011,
> >   outdir='/home/xyh/home2/pwscf/tmp/',
> >   fildyn='cnt-6-0.dynG',
> >   elph=.true.,
> >   trans=.true.,
> >   ldisp=.true.
> >   nq1=1,nq2=1,nq3=12
> >
> > in fact ,my material is Q1D ,so my q is along z direct .
> > and my out file "
> >
> > --
> >
> > Program PHONON    v.3.2    starts ...
> >      Today is 24Mar2008 at 11:55:29
> >
> >      Parallel version (MPI)
> >
> >      Number of processors in use:       1
> >
> >      Ultrasoft (Vanderbilt) Pseudopotentials
> >
> >      Planes per process (thick) : nr3 = 30 npp =  30 ncplane =10000
> >
> >  Proc/  planes cols    G   planes cols    G    columns  G
> >  Pool       (dense grid)      (smooth grid)   (wavefct grid)
> >   1     30   7685 142191   30   7685 142191 2217  21975
> >   0     30   7685 142191   30   7685 142191 2217  21975
> >
> >
> >      nbndx  =    58  nbnd   =    58  natomwfc =    96  npwx   =
> > 17826
> >      nelec  =  96.00  nkb   =   192  ngl    =    7459
> >
> >      negative rho (up, down):  0.900E-02 0.000E+00
> >
> >      starting from an old run
> >      Doing now the calculation for q point nr   1
> >
> >
> >      Calculation of the dynamical matrices for ( 1, 1,12,) uniform
> > grid of q-points
> >      (   7q-points):
> >        N       xq(1)       xq(2)       xq(3)
> >        1     0.00000     0.00000     0.00000
> >        2     0.00000     0.00000     0.29606
> >        3     0.00000     0.00000     0.59213
> >        4     0.00000     0.00000     0.88819
> >        5     0.00000     0.00000     1.18426
> >        6     0.00000     0.00000     1.48032
> >        7     0.00000     0.00000    -1.77639
> >
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >      from tipo_sym : error #         1
> >      symmetry not recognized
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > %%%%%%%%%
> >
> >      stopping ...
> > [0] MPI Abort by user Aborting program !
> > [0] Aborting program!
> > p0_3731:  p4_error: : 0
> >
> >
> >
> > Xu Yuehua
> > physics Department of Nanjing university
> > China
>
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Xu Yuehua
physics Department of Nanjing university
China
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