[Pw_forum] pw.x error running on cluster

[Ramesh Kumar]

Dear Pengju Ren,

It seems there is no problem with your input file as I successfully
completed the task with your input file with in couple of minutes with 20
processors.

Just I added     wfcdir      = "/tmp",  and changed the pseudo potentials as

H     1.000 H.pw91-van_ak.UPF
C    12.000 C.pw91-van_ak.UPF

Of-course these changes may not be the correct reason for your error.

And one more thing THE MASS OF 'H' ATOM IS *1, which also not a matter in
scf/nscf calculations.*
*
*
*Hope this helps you.*



> Message: 2
> Date: Tue, 20 Sep 2011 10:50:55 +0800
> From: Ren PJ <renpj at dicp.ac.cn>
> Subject: [Pw_forum] pw.x error running on cluster
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <20110920105055.5cdd2caa at ren-desktop>
> Content-Type: text/plain; charset=UTF-8
>
>
> Dear all
>
> when I running pw.x on cluster there is a error:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>     from electrons : error #         1
>     charge is wrong: smearing is needed
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> but no error appeared when running on PC. NO ERROR occur during
> compiling on cluster but warning:
> : warning #5117: Bad # preprocessor line.
>
> Here is my input file:
> &control
>    calculation = 'scf'
>    restart_mode = 'from_scratch'
>    prefix = 'benzene'
>    tstress = .false.
>    tprnfor = .true.
>    pseudo_dir = './pseudo/'
>    outdir = './tmp/'
> /
> &system
>    ibrav = 8
>    celldm(1) =  24.4265999286
>    celldm(2) =  0.948940120687
>    celldm(3) =  0.618907628037
>    nat = 12
>    ntyp = 2
>    ecutwfc = 35
>    ecutrho = 350
>    spline_ps = .true.
> /
> &electrons
>    diagonalization = 'david'
>    conv_thr =  1e-8
> /
>
> ATOMIC_SPECIES
> C   12.000  C.pbe-rrkjus-gipaw-dc.UPF
> H    2.000  H.pbe-rrkjus-gipaw-dc.UPF
>
> K_POINTS automatic
> 1 1 1   0 0 0
>
> ATOMIC_POSITIONS angstrom
> C                     0.000000    1.391862    0.000000
> C                     1.205388    0.695931    0.000000
> C                     1.205388   -0.695931    0.000000
> C                     0.000000   -1.391862    0.000000
> C                    -1.205388   -0.695931    0.000000
> C                    -1.205388    0.695931    0.000000
> H                     0.000000    2.475623    0.000000
> H                     2.143952    1.237811    0.000000
> H                     2.143952   -1.237811    0.000000
> H                     0.000000   -2.475623    0.000000
> H                    -2.143952   -1.237811    0.000000
> H                    -2.143952    1.237811    0.000000
>
> Thank you.
>
> ================================================
> ???
> Pengju Ren
> renpj at dicp.ac.cn
> State  Key Laboratory of Catalysis,
> Dalian Institute of Chemical Physics,
> Chinese Academy of Sciences
> 457 zhongshan Road, Dalian, 116023, P.R. China
>
>
> ------------------------------
>
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>
> End of Pw_forum Digest, Vol 51, Issue 49
> ****************************************
>



-- 
*With Best Regards:

*
*CH. Ramesh Kumar
Senior Research Fellow,
Computational Chemistry Lab,
Indian Institute of Chemical Technology(IICT),*
*Tarnaka, **
Hyderabad.
*
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