[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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