From owner-chemistry@ccl.net Thu Aug 2 11:39:01 2012 From: "Sandhya Rai sandhyachemistry30##gmail.com" To: CCL Subject: CCL: Problem in running the post processing code for proline in Quantum Espresso Message-Id: <-47304-120802090417-13795-0FoYjQPENpbYaMqwcRt87w]=[server.ccl.net> X-Original-From: Sandhya Rai Content-Type: multipart/alternative; boundary=f46d04447383328c9804c6480c1d Date: Thu, 2 Aug 2012 18:33:51 +0530 MIME-Version: 1.0 Sent to CCL by: Sandhya Rai [sandhyachemistry30-#-gmail.com] --f46d04447383328c9804c6480c1d Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am a new user of Quantum Espresso. I am trying to plot the charge density of proline after performing the 'scf' and 'nscf' calculations. But I am getting the following error: Program POST-PROC v.4.3.2 starts on 2Aug2012 at 18:25:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 4 processors R & G space division: proc/pool = 4 * Message from routine read_file:* * file /home1/supriya/Quantum_espresso_proline/tmp/proline_scf.save not guaranteed to be safe for post-processing* ~ The input file that I am giving is: &INPUTPP prefix = 'proline_scf' , outdir = '/home1/supriya/Quantum_espresso_proline/tmp' , filplot = 'prolinecharge' , plot_num = 0, spin_component = 0 , / &PLOT nfile = 1 , filepp(1) = 'prolinecharge', weight(1) = 1.0, fileout = 'proline.pp.gnu' , iflag = 2 , output_format = 0 , e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0, e2(1) = 0.0, e2(2) = 0.0, e2(3) = 1.0, nx = 56 , ny = 40 , / -- Sandhya Rai Pursuing Ph.D Centre of Computational Natural Sciences & Bioinformatics International Institute of Information & Technology Gachibowli, Hyderabad. --f46d04447383328c9804c6480c1d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,

I am a new user of Quantum Espresso. I am tryi= ng to plot the charge density of proline after performing the 'scf'= and 'nscf' calculations.
But I am getting the following = error:=A0

=A0Program POST-PROC v.4.3.2 =A0starts on =A02Aug2= 012 at 18:25:55

=A0 =A0 =A0This program is part of= the open-source Quantum ESPRESSO suite
=A0 =A0 =A0for quantum si= mulation of materials; please cite
=A0 =A0 =A0 =A0 =A0"P. Giannozzi et al., J. Phys.:Condens. Matter= 21 395502 (2009);
=A0 =A0 =A0 =A0 =A0 URL http://www.quantum-espresso.org= ",
=A0 =A0 =A0in publications or presentations arising from = this work. More details at
=A0 =A0 =A0http://www.quantum-espresso.org/w= iki/index.php/Citing_Quantum-ESPRESSO

=A0 =A0 = =A0Parallel version (MPI), running on =A0 =A0 4 processors
=A0 =A0 =A0R & G space division: =A0proc/pool =3D =A0 =A04
=A0 =A0 =A0Message from routine read_file:
=A0 =A0 = =A0file /home1/supriya/Quantum_espresso_proline/tmp/proline_scf.save not gu= aranteed to be safe for post-processing
~ =A0=A0
The input file that I am giving is:=A0
&a= mp;INPUTPP
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 prefix =3D= 'proline_scf' ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 outdir =3D '/home1/supriya/Quantum_espresso_proline/tmp' ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0filplot =3D 'prolinecha= rge' ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 plot_num =3D 0= ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 spin_component =3D 0 ,
= =A0/
=A0&PLOT
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0nfile =3D 1 ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0filepp(1) =3D 'prolinecharg= e',
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0weight(1) =3D 1.0,=
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0fileout =3D 'prol= ine.pp.gnu' ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= iflag =3D 2 ,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0output_format =3D 0 ,
=A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0e1(1) =3D 1.0,
=A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0e1(2) =3D 0.0,
=A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0e1(3) =3D 0.0,
=A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0e2(1) =3D 0.0,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0e2(2) =3D 0.0,
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0e2(3) =3D 1.0,
= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 nx =3D 56 ,
= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 ny =3D 40 ,
= =A0/


=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0

--
Sandhya Rai
Pursuing Ph.D
Cen= tre of Computational Natural Sciences & Bioinformatics
International Institute of Information & Technology
Gachibowli, Hyde= rabad.

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