From spmmal at gmail.com  Mon Oct  1 04:56:52 2012
From: spmmal at gmail.com (Caloma Trumica)
Date: Sun, 30 Sep 2012 22:56:52 -0400
Subject: [Pw_forum] A question about symmetry
Message-ID: <CAM0egYa6HOVbb3hLF7JomcW4h-4DVJy0Kv9Vu=nyFzqovm1kGw@mail.gmail.com>

Dear all,

I have a general question about the symmetry in the Quantum espresso
program.

For quantities such as the Hellmann-Feynman forces and the stress tensor,
why do we need to divide they by the total number of symmetry operations.

Dose it mean that any quantity reported in an electronic structure code is
an average value?

Thank you.

Andy Lau

Hong Kong
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From yzunt at yahoo.com  Mon Oct  1 09:44:05 2012
From: yzunt at yahoo.com (Yusuf Zuntu)
Date: Mon, 1 Oct 2012 00:44:05 -0700 (PDT)
Subject: [Pw_forum] Coordinate Shifting
In-Reply-To: <CAM0egYa6HOVbb3hLF7JomcW4h-4DVJy0Kv9Vu=nyFzqovm1kGw@mail.gmail.com>
References: <CAM0egYa6HOVbb3hLF7JomcW4h-4DVJy0Kv9Vu=nyFzqovm1kGw@mail.gmail.com>
Message-ID: <1349077445.40366.YahooMailNeo@web111206.mail.gq1.yahoo.com>

Dear All,
Can some help explain (or sugest the possible solution) why Xcrysden shift (move) coordinates of an atom or molecules adsorbed on graphene surface. Thank you



________________________________
 From: Caloma Trumica <spmmal at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org> 
Sent: Monday, October 1, 2012 10:56 AM
Subject: [Pw_forum] A question about symmetry
 

Dear all,

I have a general question about the symmetry in the Quantum espresso program.

For quantities such as the Hellmann-Feynman forces and the stress tensor, why do we need to divide they by the total number of symmetry operations.

Dose it mean that any quantity reported in an electronic structure code is an average value?

Thank you.

Andy Lau

Hong Kong



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Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
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From giuseppe.mattioli at ism.cnr.it  Mon Oct  1 11:54:01 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Mon, 1 Oct 2012 11:54:01 +0200
Subject: [Pw_forum] plotrho manual
Message-ID: <201210011154.02242.giuseppe.mattioli@ism.cnr.it>


Dear all
Is there a plothro.x manual buried anywhere in the release? I can't find it and I do not know what do 
the entries in /PP/example01 (indicated by arrows) mean...

# plotrho
cat > si.plotrho.in << EOF
si.rho.dat
si.rho.ps
----> n
----> 0 0.09 6
EOF
$ECHO "  running plotrho.x to generate rho.ps...\c"
$PLOTRHO_COMMAND < si.plotrho.in > si.plotrho.out
$ECHO " done"

Thanks in advance

Giuseppe

-- 
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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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   E-mail: <giuseppe.mattioli at ism.cnr.it>

From giannozz at democritos.it  Mon Oct  1 12:00:51 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 01 Oct 2012 12:00:51 +0200
Subject: [Pw_forum] plotrho manual
In-Reply-To: <201210011154.02242.giuseppe.mattioli@ism.cnr.it>
References: <201210011154.02242.giuseppe.mattioli@ism.cnr.it>
Message-ID: <1349085651.5238.1.camel@fe12lx.fisica.uniud.it>

On Mon, 2012-10-01 at 11:54 +0200, Giuseppe Mattioli wrote:

> Is there a plothro.x manual buried anywhere in the release? 

plotrho is too simple to deserve a manual. Just run it 
interactively: it will prompt for what it requires

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy