[Pw_forum] el-ph error in package3.2.3
Dal Corso Andrea
dalcorso at sissa.it
Tue Mar 25 14:25:41 CET 2008
Dear Yuehua,
The bug on C_4h has been already found by several other people and has
been corrected in the cvs 4.0 version. Unfortunately it is still there
in the 3.2.3 version.
The fix is the following:
In PW/divide_class.f90:
Line 366 should be:
IF (angle_rot(smat(1,1,elem(1,iclass)))-90.d0<eps) THEN
Line 378 should be:
IF (angle_rot_s(smat(1,1,elem(1,iclass)))-90.d0<eps) THEN
In the distributed 3.2.3 version there is a misplaced parenthesis in
these two lines.
Best Regards,
Andrea
On Tue, 2008-03-25 at 17:00 +0800, xu yuehua wrote:
> 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
--
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
More information about the users
mailing list