From idrismc at jsu.edu.ng  Thu Feb  7 09:20:16 2019
From: idrismc at jsu.edu.ng (Idris Muhammad Chiromawa)
Date: Thu, 7 Feb 2019 16:20:16 +0800
Subject: [xcrysden] scf.in crystal structure different from scf.out crystal
	structure
Message-ID: <CANRespKZE-+BXRrd15tfBoWKb=xfhwBn8Yf3AKiHChJi8qtfQA@mail.gmail.com>

Hi,

i am a new user of xcrysden working on a material using quantum espresso.
After preparing scf.in file I used xcrysden to view my structure which
shows rhombohedral but when i did the scf calculation the scf.out file does
not display same structure as scf.in. Please can someone assist me to
explain the problem.

thank you.

Idris M.C.
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From tone.kokalj at ijs.si  Mon Feb 11 19:43:46 2019
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Mon, 11 Feb 2019 19:43:46 +0100
Subject: [xcrysden] scf.in crystal structure different from scf.out
 crystal structure
In-Reply-To: <CANRespKZE-+BXRrd15tfBoWKb=xfhwBn8Yf3AKiHChJi8qtfQA@mail.gmail.com>
References: <CANRespKZE-+BXRrd15tfBoWKb=xfhwBn8Yf3AKiHChJi8qtfQA@mail.gmail.com>
Message-ID: <8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel@ijs.si>

Dear Idris,

Can you please post the input file.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)

On Thu, 2019-02-07 at 16:20 +0800, Idris Muhammad Chiromawa wrote:
> Hi,
> i am a new user of xcrysden working on a material using quantum
> espresso. After preparing scf.in file I used xcrysden to view my
> structure which shows rhombohedral but when i did the scf calculation
> the scf.out file does not display same structure as scf.in. Please
> can someone assist me to explain the problem.
> thank you.
> Idris M.C.
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden

From idrismc at jsu.edu.ng  Tue Feb 12 10:49:41 2019
From: idrismc at jsu.edu.ng (Idris Muhammad Chiromawa)
Date: Tue, 12 Feb 2019 17:49:41 +0800
Subject: [xcrysden] XCrySDen Digest, Vol 119, Issue 3
In-Reply-To: <mailman.3.1549953325.26296.xcrysden@democritos.it>
References: <mailman.3.1549953325.26296.xcrysden@democritos.it>
Message-ID: <CANRespKq0c6F2DNae0NUFqhjKGikKhXWWfJH9LLGPtU=rWZF0A@mail.gmail.com>

please find attached the scf.in file that displayed different structure
after the scf calculation. thank you.

On Tue, Feb 12, 2019 at 2:35 PM <xcrysden-request at democritos.it> wrote:

> Send XCrySDen mailing list submissions to
>         xcrysden at democritos.it
>
> To subscribe or unsubscribe via the World Wide Web, visit
>         http://www.democritos.it/mailman/listinfo/xcrysden
> or, via email, send a message with subject or body 'help' to
>         xcrysden-request at democritos.it
>
> You can reach the person managing the list at
>         xcrysden-owner at democritos.it
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of XCrySDen digest..."
>
>
> Today's Topics:
>
>    1. Re: scf.in crystal structure different from scf.out crystal
>       structure (Tone Kokalj)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 11 Feb 2019 19:43:46 +0100
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [xcrysden] scf.in crystal structure different from
>         scf.out crystal structure
> To: xcrysden at democritos.it
> Message-ID: <8ceccd71a9bdb5fb7b4ed00466a396e49500342b.camel at ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> Dear Idris,
>
> Can you please post the input file.
>
> Best regards, Tone
> --
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
> On Thu, 2019-02-07 at 16:20 +0800, Idris Muhammad Chiromawa wrote:
> > Hi,
> > i am a new user of xcrysden working on a material using quantum
> > espresso. After preparing scf.in file I used xcrysden to view my
> > structure which shows rhombohedral but when i did the scf calculation
> > the scf.out file does not display same structure as scf.in. Please
> > can someone assist me to explain the problem.
> > thank you.
> > Idris M.C.
> > _______________________________________________
> > XCrySDen mailing list
> > XCrySDen at democritos.it
> > http://www.democritos.it/mailman/listinfo/xcrysden
>
>
> ------------------------------
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>
>
> End of XCrySDen Digest, Vol 119, Issue 3
> ****************************************
>
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From bernaakgenc08 at gmail.com  Wed Feb 13 22:52:29 2019
From: bernaakgenc08 at gmail.com (Berna Akgenc)
Date: Thu, 14 Feb 2019 00:52:29 +0300
Subject: [xcrysden] out file for NEB calculation at espresso
Message-ID: <CANZJguQfXv8gc0yR=Anj1eQQ2WzP1uq=5mK6vqWzHoL_xJy=mA@mail.gmail.com>

Dear All Crysden Users,

I would like to ask how I can draw .path file for NEB calculation at the
espresso ?

"xcrysden --axsf out" does not work correctly.

Many thanks

-- 
Berna Akgenc
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From gsabo at crimson.ua.edu  Thu Feb 14 05:59:30 2019
From: gsabo at crimson.ua.edu (Gavin Abo)
Date: Wed, 13 Feb 2019 21:59:30 -0700
Subject: [xcrysden] out file for NEB calculation at espresso
In-Reply-To: <CANZJguQfXv8gc0yR=Anj1eQQ2WzP1uq=5mK6vqWzHoL_xJy=mA@mail.gmail.com>
References: <CANZJguQfXv8gc0yR=Anj1eQQ2WzP1uq=5mK6vqWzHoL_xJy=mA@mail.gmail.com>
Message-ID: <89ae501e-5cb8-56dd-5d90-c0c5957581b1@crimson.ua.edu>

Are you referring to prefix.path file described on the webpage at:

https://www.quantum-espresso.org/Doc/neb_user_guide/node9.html

If so, it looks like you cannot view that undocumented format file with 
XCrySDen.? However, it does look like should be able to view the 
prefix.axsf file.

On 2/13/2019 2:52 PM, Berna Akgenc wrote:
> Dear All Crysden Users,
>
> I would like to ask how I can draw .path file for NEB calculation at 
> the espresso ?
>
> "xcrysden --axsf out" does not work correctly.
>
> Many thanks
>
> -- 
> Berna Akgenc
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From melendez at unex.es  Thu Feb 28 18:36:11 2019
From: melendez at unex.es (=?utf-8?Q?Juanjo_Mel=C3=A9ndez?=)
Date: Thu, 28 Feb 2019 18:36:11 +0100
Subject: [xcrysden] swrast driver error
Message-ID: <F515F83A-0811-416E-A06C-BBBD59586519@unex.es>

Dear all:

I have installed the shared version of XCrysDen-1.5.60. Everything went on fine, apparently, as I found the executable. It actually starts to run, but then I get the message:

Executing: /home/bloch/xcrysden-1.5.60/bin/ftunit
libGL error: failed to load driver: swrast
X Error of failed request: BadWindow (invalid Window parameter)
       	Major opcode of failed request: 3
      	ResourceID in failed request: 0xffffffff
       	Serial number in failed request: 787
X Error of failed request: BadWindow (invalid Window parameter)
   	Major opcode of failed request: 3
   	ResourceID in failed request: 0xffffffff
   	Serial number in failed request: 789
Error in startup script: Togl: couldn?t get visual 
	while executing
?togl  .mesa   -width   400 -height  400 -ident  .mesa  -rgba true  -redsize  1  -greensize 1 -blu??
	(procedure ?PlaceGlobWin? line 105)
	invoked from within
?PlaceGlobWin 0 [expr round(650 * $fac1)] [expr round(650 * $fac1)]?
	(procedure ?ViewMol? line 25)
	invoked from within
?ViewMol .?
	invoked from within
?if { [llength $argv] > 2} {
	parseComLinArg [lrange $argv 2 end]
} else {
	ViewMol .
}?
	(file ?/home/bloch/xcrysden-1.5.60/Tcl/xcInit.tcl? line 609)
X Error of failed request: BadWindow (invalid Window parameter)
   	Major opcode of failed request: 12
   	ResourceID in failed request: 0xffffffff
   	Serial number in failed request: 792

I have googled the first error, and found that it might be related to broken symbolic links to libGL libs. In my case, I have:

ls -l /usr/lib64/libGL.*
	/usr/lib64/libGL.so -> libGL.so.1.2.0
	/usr/lib64/libGL.so.1 -> libGL.so.1.2.0
	/usr/lib64/libGL.so.1.2.0

so this does not seem to be the problem. I also checked that /usr/lib64/dri/swrast_dri.so exists. The test ?LIBGL_DEBUG=verbose glxgears? yields the same swrast error. 

Do you have any ideas about what could be happening?

Thanks a lot in advance

Juan J. Mel?ndez Mart?nez
Associate Professor
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melendez at unex.es <mailto:melendez at unex.es>
Web: materiales.unex.es/miembros/personal/jj-melendez/Index.html



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