Re: [QE-users] Thermodynamic Study

[Bramha Pandey]

Hello, you May use QHA module for thermodynamic study which is based on
quasi harmonic approximation.
Alternatively you may also explore thermo_pw module which can be easily
interface with qe engine.

On Sun, Oct 21, 2018, 2:45 PM Mohammadreza Hosseini <
mhr.hosse...@modares.ac.ir> wrote:

> Dear QE Users
>
>
> I am going to compute and study thermodynamic quantities such as enthalpy,
> Gibbs free energy , entropy and etc. Hoe can I perform using Quantum
> Espresso ? I have checked an enthalpy is printed in output of VC-relax. Can
> I consider this as formation enthalpy ?
>
>
>
> Mohammadreza Hosseini
>
> Tarbiat Modares University , Tehran, Iran
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Re: [QE-users] QE and BoltzTraP

[Bramha Pandey]

GNUPLOT tools is a best for ploting. If you would like to some time spent
with GNUPLOT to learn.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
MMM University of Technology, Gorakhpur (U.P)
India-273010.

On Thu, Mar 22, 2018 at 1:42 PM, NEELESH GUPTA 
wrote:

> Dear PWSCF users/experts,
>  I have run boltztrap
> calculations (after nscf calculations with dense k mesh in quantum
> espresso). Now I need to plot *electrical, thermal conductivities,
> Seebeck coefficient, figure of merit etc (vs. Temp.)* from output files.
> Now I have *.trace* file with 10 columns in total.  Could you please tell
> me the procedure of plotting them? Which software is good here for plotting?
>
>
>
>
>
>
> Thank you very much.
>
>
>
> Warm regards
> Neelesh Gupta
> Research Scholar,ECE
> IIIT Allahabad, India.
>
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Re: [Pw_forum] Graphene

[Bramha Pandey]

Hello Ari,
Thanks for your advice ;). Although I have always mail with my signature
but unfortunately I haven't seen my signature in this above mail may be
some seting change either side.
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406

On Sep 10, 2017 12:51 PM, "Ari P Seitsonen"  wrote:

>
> @Ankita,
>
>   Please learn the concept of a "slab": Adding vacuum in the third
> direction (and you can use the [surface] dipole correction if the two
> surfaces/sides do not have the same asymptotic potential).
>
> @Brahma,
>
>   Please provide your afficialtion too. ;)
>
> Greetings from the Aeroport of Zurich,
>
>apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
> Ecole Normale Supérieure (ENS), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
> On Sun, 10 Sep 2017, Bramha Pandey wrote:
>
> Dear Ankita, You may use virtual nanolab(vnl) which is the part of Quantum
>> wise. It is free for academic
>> community.
>> Bdw kindly provide your affiliation for future communication on this
>> forum.
>>
>> On Sep 10, 2017 11:36 AM, "ankita jangir"  wrote:
>>
>>   Dear qe users
>>   I want to run scf for graphene but dont have idea about how to form
>> structure of a 2D
>>   material in QE. I  run many 3D crystalline materials on QE.
>>   Please suggest.
>>
>>
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Re: [Pw_forum] Graphene

[Bramha Pandey]

Dear Ankita,
You may use virtual nanolab(vnl) which is the part of Quantum wise. It is
free for academic community.
Bdw kindly provide your affiliation for future communication on this forum.

On Sep 10, 2017 11:36 AM, "ankita jangir"  wrote:

> Dear qe users
> I want to run scf for graphene but dont have idea about how to form
> structure of a 2D material in QE. I  run many 3D crystalline materials on
> QE.
> Please suggest.
>
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Re: [Pw_forum] Lattice_parameters

[Bramha Pandey]

Dear,
Kindly provide your affiliation before posting.
For your first question, you can directly do vc-relax calculation if your
input file is correct.
You can also tuned so many parameters in optimization with some care using
'cell_dofree' parameter in &cell flag.
Also you must run some tutorials provided in the qe distribution before the
serious calculation.
Hope it will hope you.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Wed, May 31, 2017 at 9:17 AM,  wrote:

> Hi all,
> I am beginner in using Quantum Espresso. I want to know about the
> optimization of lattice parameters.
> 1. First we need to run scf than vc-relax or vice-versa?
> 2. what is the flow chart of optimization.
> 3. To find optimized lattice parameters, one should vary one lattice
> parameter by keeping other two parameters constant. Is there any-other way
> to find out these?
>
> Thanks
>
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Re: [Pw_forum] relaxation not converging

[Bramha Pandey]

I have a quick look to your both files.
It seems you have tunned many many parameters simultaneously. For instant,
Keep default value of  electron threshold as you have taken small it is
around 1d-15 which is generally not required this much of accuracy.
Also keep default value of cell factor.
At one time, change only one parameters others keeping default.
I would suggest you make a simple pw. In file for your system and run it.
You can play with your input and learn alot about the running of job before
production run.
To not make this thread lengthy you can ask me on my mail.
Happy computing.

On Apr 5, 2017 6:18 PM, "Himani Mishra"  wrote:

Dear sir,
I am running the calculation through yambo-py. Here is my input file and
log file.

Regards,
Himani Mishra


On Wed, Apr 5, 2017 at 4:57 PM, Bramha Pandey 
wrote:

> Dear Himani, without seeing input and output file,  it is hard to say
> anything. Mean while you can increase the nstep(see control flag for nstep)
>  of the relaxtion which is default 100 in qe run.
>
> On Apr 5, 2017 4:34 PM, "Himani Mishra"  wrote:
>
> Dear sir,
>
> I am doing vc-relax for a vacancy induced monolayer Mos2 structure but the
> relaxation is not converging giving error after 100 self consistent runs.
> I have tried to vary the values of forc_conv_thr and etot_conv_thr but it
> is not making any difference. Can you tell me where is the problem?
>
> Regards,
> Himani Mishra
> IIIT Allahabad
>
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Re: [Pw_forum] relaxation not converging

[Bramha Pandey]

Dear Himani, without seeing input and output file,  it is hard to say
anything. Mean while you can increase the nstep(see control flag for nstep)
 of the relaxtion which is default 100 in qe run.

On Apr 5, 2017 4:34 PM, "Himani Mishra"  wrote:

Dear sir,

I am doing vc-relax for a vacancy induced monolayer Mos2 structure but the
relaxation is not converging giving error after 100 self consistent runs.
I have tried to vary the values of forc_conv_thr and etot_conv_thr but it
is not making any difference. Can you tell me where is the problem?

Regards,
Himani Mishra
IIIT Allahabad

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Re: [Pw_forum] QE 6.0 compilation problem

[Bramha Pandey]

Dear Arles,
I can see few points..
the command you are using

>> mpirun -np 1 pw.in -in scf.in
it might be for more than 1 processor..
>> mpirun -np 2 pw.x  -inp  scf.in
let try above command.
Hope it will help.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Thu, Mar 9, 2017 at 2:56 AM, Arles V. Gil Rebaza 
wrote:

> Dear QE user, i've compiled QE 6.0 using fortran intel 2016 on i7 computer
> with ubuntu 16 .
> The compilation finished fine using,
>
> ./configure --enable-parallel --with-scalapack=intel
>
> when i try to run
>
> >> mpirun -np 1 pw.in -in scf.in
>
> the calculation finish ok, but when i increase -np 2 (o more) the
> calculation only start and stop
>
>
>
> Program PWSCF v.6.0 (svn rev. 13079) starts on  8Mar2017 at 18: 1:13
>
>  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/quote
>
>  Parallel version (MPI), running on 2 processors
>  R & G space division:  proc/nbgrp/npool/nimage =   2
>  Reading input from scf.in
>
>
>
> any comment or suggestion is welcome!!!
>
>
>
> Arles V. Gil Rebaza
> IFLP - Argentina
>
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Re: [Pw_forum] error *** No rule to make target `../flib/ptools.a',

[Bramha Pandey]

Thank You Prof. Paolo.
Now it is working by generating make.inc file using ./configuration.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Sun, Nov 27, 2016 at 7:43 PM, Paolo Giannozzi 
wrote:

> On Sun, Nov 27, 2016 at 6:38 AM, Bramha Pandey 
> wrote:
>
> I have also observed that 'flib' folder is not there in qe-6.0 folder from
>> official site.
>>
>
> nor is there any need for it any longer
>
>
>> I will appreciate for your suggestions regarding this issue.
>>
>
> rebuild a new make.inc file instead of copying an old one
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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[Pw_forum] error *** No rule to make target `../flib/ptools.a',

[Bramha Pandey]

Dear All developers and Users,
I was tried to install qe-6 on cluster and get the following error.
I have also observed that 'flib' folder is not there in qe-6.0 folder from
official site.

NOTE: i have also tried to copy 'flib' folder from previous version of
espresso-5.4.0 to qe-6.0 folder, but no luck to work.

make[1]: Entering directory `/home/external/glauniv/bramhap/qe_hpc-6.0/PW'
( cd src ; make all || exit 1 )
make[2]: Entering directory
`/home/external/glauniv/bramhap/qe_hpc-6.0/PW/src'
if test -n "" ; then \
( cd ../.. ; make  || exit 1 ) ; fi
make[2]: *** No rule to make target `../flib/ptools.a', needed by `pw.x'.
Stop.
make[2]: Leaving directory
`/home/external/glauniv/bramhap/qe_hpc-6.0/PW/src'
make[1]: *** [pw] Error 1
make[1]: Leaving directory `/home/external/glauniv/bramhap/qe_hpc-6.0/PW'
make: *** [pw] Error 1

I will appreciate for your suggestions regarding this issue.
-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.
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Re: [Pw_forum] Fwd: Not able to use pw.x command.

[Bramha Pandey]

Dear Himani,
You could try ./pw.xoutput
On Jul 15, 2016 12:51 PM, "Himani Mishra"  wrote:

>
> -- Forwarded message --
> From: Himani Mishra 
> Date: Fri, Jul 15, 2016 at 1:05 AM
> Subject: Not able to use pw.x command.
> To: pw_forum@pwscf.org
>
>
> Dear sir,
> I have recently downloaded quantum espresso package and installed it
> successfully with all the examples running with the executable
> "./run_example". But when I am trying to use the command " pw.x < input
> file > output file" it is just showing a message "STOP 1". I am using the
> standard input files present in the example folder and have also specified
> correct paths both for input file and pw.x command but nothing resolves my
> problem.
> Kindly help me with this.
> Thanks in advance.
> Regards,
> Himani Mishra
> Research Scholar
> IIIT Allahabad
>
>
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Re: [Pw_forum] yambo installation

[Bramha Pandey]

Dear Mansoureh,
This env which you have given is mainly use for running the example
provided in qe.
At the time of compilation, make.sys file tells everything after sucessful
configuration. If you wish more discussion you can contact on my personal
mail id because this conversation may not much useful to others users .

Bdw you can try to compile yambo by uncommenting the F90 flag in make.sys
file.
On Jun 29, 2016 4:13 PM, "Mansoureh Pashangpour" 
wrote:

> Dear Bahara,
> Here is my environment_variables
>
>
>
> # environment_variables -- settings for running Quantum ESPRESSO examples
>
> LC_ALL=C
> export LC_ALL
>
>  YOU MAY NEED TO EDIT THIS FILE TO MATCH YOUR CONFIGURATION
> 
>
> # BIN_DIR = path of compiled executables
> # Usually this is $PREFIX/bin, where $PREFIX is the root of the
> # Quantum ESPRESSO source tree.
> # PSEUDO_DIR = path of pseudopotentials required by the examples
> # if required pseudopotentials are not found in $PSEUDO_DIR,
> # example scripts will try to download them from NETWORK_PSEUDO
> # TMP_DIR = temporary directory to be used by the examples
> # Make sure that it is writable by you and that it doesn't contain
> # any valuable data (EVERYTHING THERE WILL BE DESTROYED)
>
> # The following should be good for most cases
>
> PREFIX=`cd ../../.. ; pwd`
> BIN_DIR=$PREFIX/bin
> PSEUDO_DIR=$PREFIX/pseudo
> # Beware: everything in $TMP_DIR will be destroyed !
> TMP_DIR=$PREFIX/tempdir
>
> # There should be no need to change anything below this line
>
> NETWORK_PSEUDO=
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/
>
>
> # wget or curl needed if some PP has to be downloaded from web site
> # script wizard will surely find a better way to find what is available
> if test "`which curl`" = "" ; then
>if test "`which wget`" = "" ; then
>   echo "wget or curl not found: will not be able to download missing
> PP"
>else
>   WGET="wget -O"
>   # echo "wget found"
>fi
> else
>WGET="curl -o"
># echo "curl found"
> fi
>
> # To run the ESPRESSO programs on a parallel machine, you may have to
> # add the appropriate commands (poe, mpirun, mpprun...) and/or options
> # (specifying number of processors, pools...) before and after the
> # executable's name.  That depends on how your machine is configured.
> # For example on an IBM SP4:
> #
> # poe pw.x -procs 4  < file.in > file.out
> # ^^^ PARA_PREFIX   PARA_POSTFIX
> #
> # To run on a single processor, you can usually leave them empty.
> # BEWARE: most tests and examples are devised to be run serially or on
> # a small number of processors; do not use tests and examples to benchmark
> # parallelism, do not run on too many processors
>
> PARA_PREFIX="mpirun -np 2"
> PARA_PREFIX=" "
> #
> # available flags:
> #  -ni nnumber of images(or -nimage)
> #   (only for NEB; for PHonon, see below)
> #  -nk nnumber of pools (or -npool,
> -npools)
> #  -nb nnumber of band groups   (or
> -nbgrp,-nband_group)
> #  -nt nnumber of task groups   (or -ntg,
> -ntask_groups)
> #  -nd nnumber of processors for linear algebra
> #(or -ndiag, -northo)
> #
> PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 "
> #
> # The following variables are used for image parallelization of PHonon
> # (see example in PHonon/examples/Image_example)
> # NB: the number of processors in PARA_IMAGE_PREFIX is the product of the
> # number of processors in PARA_PREFIX and the number of images in
> # PARA_IMAGE_POSTFIX
> #
> PARA_IMAGE_POSTFIX="-ni 2 $PARA_POSTFIX"
> PARA_IMAGE_PREFIX="mpirun -np 4"
>
> # function to test the exit status of a job
> check_failure () {
> # usage: check_failure $?
> if test $1 != 0
> then
> $ECHO "Error condition encountered during test: exit status = $1"
> $ECHO "Aborting"
> exit 1
> fi
> }
>
>
> Now I should change my make.sys or not?
> M. Pashangpour
>
>
>
>
> On Wed, Jun 29, 2016 at 3:03 PM, Bramha Pandey 
> wrote:
>
>> Yes. You can try with make yambo.
>> Just one observation it seems you are not using parallel environment. I
>> guess it will also not effect to compile yambo.
>> On Jun 29, 2016 3:55 PM, "Mansoureh Pashangpour" 
>&g

Re: [Pw_forum] yambo installation

[Bramha Pandey]

Yes. You can try with make yambo.
Just one observation it seems you are not using parallel environment. I
guess it will also not effect to compile yambo.
On Jun 29, 2016 3:55 PM, "Mansoureh Pashangpour" 
wrote:

> Dear Bramha,
>
> Do you mean in make.sys, I change
> MPIF90 = gfortran
> #F90   = gfortran
> CC = cc
> F77= gfortran
>
> to
>
> MPIF90 = gfortran
> F90   = gfortran
> CC = cc
> F77= gfortran
>  Thanks
> M. pashangpour
>
>
>
> On Wed, Jun 29, 2016 at 2:29 PM, Mike Atambo  wrote:
>
>> Mansoureh:
>> I can not see  anything unexpected in your  config.log,
>> so would  you mind providing the output of your `env` command?
>> possibly your environment may not be setup properly.
>> I have got yambo to compile using  quantum-espresso 3.4.0
>> and `make yambo`, and prior to that i could compile yambo on the same
>> machine.  Please do try the latest version of QE as this 5.0.2 you quote
>> is several
>> releases behind, and its best practice to work with the most recent
>> whenever there's
>> a problem,
>>
>>> Dear all,
>>> I would like to install yambo package (yambo-3.2.1-r.448.tar.gz). I have
>>> installed espresso-5.0.2. after
>>> ./configure --with-iotk='/root/espresso-5.0.2/iotk' --with-p2y=5.0
>>>
>>
>> Mike.
>>
>>
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Re: [Pw_forum] yambo installation

[Bramha Pandey]

Dear Mansoureh, the below line shows the solution to you.

touch uncompress-yambo
*** F90 is not defined; please define F90 or edit make.sys
Go to your make.sys file in espresso dir and define F90. If it is commented
then make it uncomment. It may be help you.
On Jun 29, 2016 2:08 PM, "Mansoureh Pashangpour" 
wrote:

> Dear Andrea,
> I use espresso-5.2.1. As you said I try 'make yambo'. yambo-3.4.1-rev61 is
> downloaded but it dosen't compile. i have this
>
> touch uncompress-yambo
> *** F90 is not defined; please define F90 or edit make.sys
> plugins_makefile:286: recipe for target 'configure-yambo' failed
> make[1]: *** [configure-yambo] Error 1
> make[1]: Leaving directory '/root/espresso-5.2.1/install'
> Makefile:155: recipe for target 'yambo' failed
> make: *** [yambo] Error 1
>
> Regards,
> M. Pashangpour
> IAU, Tehran, Iran
>
>
>
> On Wed, Jun 29, 2016 at 12:09 PM, Andrea Ferretti <
> andrea.ferre...@unimore.it> wrote:
>
>>
>> Dear Mansoureh,
>>
>> as a follow up on this thread, if you are working with one of the latest
>> releases of QE you can also compile yambo directly from QE makefile
>> (type  "make yambo"): this will download the lastest (stable) release of
>> yambo (3.4.2, as Federico pointed out) and compile it... most of the time
>> it works out of the box
>>
>> take care
>> Andrea
>>
>>
>>
>> Dear all,
>>> I would like to install yambo package (yambo-3.2.1-r.448.tar.gz). I have
>>> installed espresso-5.0.2. after
>>> ./configure --with-iotk='/root/espresso-5.0.2/iotk' --with-p2y=5.0
>>>
>>> and make interfaces I have recived following error:
>>>
>>> >>>[Making slatec]<<<
>>> make[1]: Entering directory '/root/yambo/yambo-3.2.1-r.448/lib/slatec'
>>> Makefile:68: *** missing separator.  Stop.
>>> make[1]: Leaving directory '/root/yambo/yambo-3.2.1-r.448/lib/slatec'
>>> Makefile:79: recipe for target 'libs' failed
>>> make: *** [libs] Error 2
>>>
>>> I am sending config.log file as attached file too.
>>> what's the problem and how can I solve it?
>>> I have linux/ fedora 20 on my PC.
>>>
>>> Mansoureh Pashangpour, PhD. of Physics
>>> IAU, Tehran, Iran
>>>
>>>
>>>
>> --
>> Andrea Ferretti, PhD
>> S3 Center, Istituto Nanoscienze, CNR
>> via Campi 213/A, 41125, Modena, Italy
>> Tel: +39 059 2055322;  Skype: andrea_ferretti
>> URL: http://www.nano.cnr.it
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Re: [Pw_forum] scf run error

[Bramha Pandey]

can you provide your input file? it seems different pseudo-potential file
have selected. BDW input file will explain more  about your problem. You
are saying optimize (relax or vc-relax) but you are using 'scf'.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Sat, Mar 12, 2016 at 12:24 PM, Mr. Sushant Kumar Behera <
sush...@tezu.ernet.in> wrote:

> Hello all dear
>
> When I try to optimize my systeme ( Co3O4) with calculation='scf' the
> calculation starts, but after some times it gives the following error:
>
>  %
>  Error in routine set_dft_from_name (1):
>   conflicting values for icorr
> %
>  stopping ...
>
>
> I am a new user of QE v5.2.1. Can anybody help me to resolve this
> problem... --
>
> With Warm Regards
>
> sushant
>
>
>
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Re: [Pw_forum] Why QE can not calculate Elastic Constatnts?

[Bramha Pandey]

Dear Mojtaba Mirseraji
You may consider the advice given by Prof. Stefano.
other tool is thermo_pw, which may solve your purpose.


-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Thu, Jan 7, 2016 at 9:04 PM, Bahadır salmankurt 
wrote:

> Dear Mojtaba Mirseraji
>
> ev.x code can calculate Bulk modulus and its deriviate. On the other hand,
>   ElasTic code ,which can work together QE, calculates elastic constants
> which is related to shear modulus, B/G ratio , etc...  other ways to obtain
> elastic constants is also available, as mentioned above...
>
> Bests
>
> 2016-01-07 17:20 GMT+02:00 Mojtaba Mirseraji :
>
>> Dear Users
>>
>> This is a serious question for me that why QE can not calculate
>> Elastic constants, Bulk modulues, Shear modulus and all quantities
>> related to Murrnaghan Formula?
>>
>> Because I know that other Codes such as Wien2k can calculate them 
>> Have you used a simple code to calculate them?
>>
>> Thanks
>>
>> Mojtaba Mirseraji
>> Ph.D. Candidate
>> Computational Condensed Matter Physics
>> Arak Univ.
>> Arak, IRAN
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>
>
>
> --
>
> Bahadır SALMANKURT
> PhD student
> Sakarya University, TURKEY
>
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Re: [Pw_forum] Error in thermo_pw.x run

[Bramha Pandey]

Thanks alot Dear Andrea Sir for your prompt response.
And sorry for wrong forum posting...
Will see ..

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Thu, Dec 10, 2015 at 6:48 PM, Andrea Dal Corso  wrote:

> These questions should be asked on the thermo_pw-forum mailing list.
> There the question has been answered and the error has been corrected in
> the cvs version:
>
> Please see commit 21109 and make the same change in your source.
>
> HTH,
>
> Andrea
>
> On Thu, 2015-12-10 at 17:11 +0530, Bramha Pandey wrote:
> > Dear Barnali and Dear All Developers and Users,
> > I am also getting the same error when running it on single machine with
> > mpirun.
> > Kindly anybody, help in this regards. I am trying to run example01 and
> > errors are:::
> >
> > bpp@bpp:~/espresso-5.2.1/thermo_pw/examples/example01$ ./run_example
> >
> > /home/bpp/espresso-5.2.1/thermo_pw/examples/example01 : starting
> >
> > This example shows how to use thermo_pw.x to make a self-consistent
> > calculation of Silicon.
> >
> >   executables directory: /home/bpp/espresso-5.2.1/bin
> >   pseudo directory:  /home/bpp/espresso-5.2.1/pseudo
> >   temporary directory:   /home/bpp/espresso-5.2.1/tempdir
> >   checking that needed directories and files exist... done
> >
> >   running thermo_pw.x as: mpirun -np 4
> > /home/bpp/espresso-5.2.1/bin/thermo_pw.x -ni 2
> >
> >   cleaning /home/bpp/espresso-5.2.1/tempdir... done
> >   running the scf calculation for Si...
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> >
> > Backtrace for this error:
> > #0
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> >
> > Backtrace for this error:
> > #0  0xB736E133
> > #1  0xB736E7D0
> > #2  0xB76FC403
> > 0xB73B4133
> > #1  0xB73B47D0
> > #2  0xB7742403
> > #3  0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
> > #4  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
> > #5  #3  0x804DF7B in thermo_pw at thermo_pw.f90:140
> > 0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
> > #4  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
> > #5  0x804DF7B in thermo_pw at thermo_pw.f90:140
> >
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> >
> > Backtrace for this error:
> > #0
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> >
> > Backtrace for this error:
> > 0xB73A4133
> > #1  0xB73A47D0
> > #2  0xB7732403
> > #0  0xB7351133
> > #1  0xB73517D0
> > #2  0xB76DF403
> > #3  0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
> > #4  #3  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
> > #5  0x804DF7B in thermo_pw at thermo_pw.f90:140
> > 0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
> > #4  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
> > #5  0x804DF7B in thermo_pw at thermo_pw.f90:140
> > Error condition encountered during test: exit status = 139
> > Aborting
> > You kind help  will highly appreciated.
> >
> > --
> > Regards
> > Dr. Bramha P Pandey
> > Asstt. Prof. ECE Deptt.
> > GLA University, Mathura (U.P)
> > India-281406.
> >
> > On Wed, Dec 9, 2015 at 6:20 PM, Barnali Bhattacharya <
> > barnalidgbh...@gmail.com> wrote:
> >
> > > Dear Sir/Madam,
> > >
> > > I am a user of Quantum espresso. I am interested in elastic constant
> and
> > > install  thermo_pw.0.3.0  in the quantum espresso (QE 5.2.1) root
> > > directory.  I have followed the flowing steps-
> > >
> > > cd espresso-5.2.1
> > > ./configure  --enable-openmp
> > > cd thermo_pw
> > > make join_qe
> > > cd  ../
> > > make all
> > >
> > > Without showing any error thermo_pw.x has been built, but when I am
> trying
> > > to run example(example13) , I get the following error-
> > >
> > >
> 
> > >   running thermo_pw.x as: mpirun -np 4
> > >
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x
> > > -ni 2  -nk 1 -nd 1 -nb 1 -nt 1
> > >
> > >   cleaning
> > > /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/tempdir...
> done
> > 

Re: [Pw_forum] Error in thermo_pw.x run

[Bramha Pandey]

Dear Barnali and Dear All Developers and Users,
I am also getting the same error when running it on single machine with
mpirun.
Kindly anybody, help in this regards. I am trying to run example01 and
errors are:::

bpp@bpp:~/espresso-5.2.1/thermo_pw/examples/example01$ ./run_example

/home/bpp/espresso-5.2.1/thermo_pw/examples/example01 : starting

This example shows how to use thermo_pw.x to make a self-consistent
calculation of Silicon.

  executables directory: /home/bpp/espresso-5.2.1/bin
  pseudo directory:  /home/bpp/espresso-5.2.1/pseudo
  temporary directory:   /home/bpp/espresso-5.2.1/tempdir
  checking that needed directories and files exist... done

  running thermo_pw.x as: mpirun -np 4
/home/bpp/espresso-5.2.1/bin/thermo_pw.x -ni 2

  cleaning /home/bpp/espresso-5.2.1/tempdir... done
  running the scf calculation for Si...
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0  0xB736E133
#1  0xB736E7D0
#2  0xB76FC403
0xB73B4133
#1  0xB73B47D0
#2  0xB7742403
#3  0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
#4  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
#5  #3  0x804DF7B in thermo_pw at thermo_pw.f90:140
0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
#4  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
#5  0x804DF7B in thermo_pw at thermo_pw.f90:140

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0
Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
0xB73A4133
#1  0xB73A47D0
#2  0xB7732403
#0  0xB7351133
#1  0xB73517D0
#2  0xB76DF403
#3  0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
#4  #3  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
#5  0x804DF7B in thermo_pw at thermo_pw.f90:140
0x8057E2F in clean_ngeo_ at initialize_thermo_work.f90:338
#4  0x8099B08 in thermo_readin_ at thermo_readin.f90:569
#5  0x804DF7B in thermo_pw at thermo_pw.f90:140
Error condition encountered during test: exit status = 139
Aborting
You kind help  will highly appreciated.

-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Wed, Dec 9, 2015 at 6:20 PM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:

> Dear Sir/Madam,
>
> I am a user of Quantum espresso. I am interested in elastic constant and
> install  thermo_pw.0.3.0  in the quantum espresso (QE 5.2.1) root
> directory.  I have followed the flowing steps-
>
> cd espresso-5.2.1
> ./configure  --enable-openmp
> cd thermo_pw
> make join_qe
> cd  ../
> make all
>
> Without showing any error thermo_pw.x has been built, but when I am trying
> to run example(example13) , I get the following error-
>
> 
>   running thermo_pw.x as: mpirun -np 4
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x
> -ni 2  -nk 1 -nd 1 -nb 1 -nt 1
>
>   cleaning
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/tempdir... done
>   running the thermo mur_lc_elastic_constants calculation
>   to calculate the elastic constants of silicon at the
>   equilibrium lattice constant. The results are in si.elastic.out...
> [cluster:05522] *** Process received signal ***
> [cluster:05522] Signal: Segmentation fault (11)
> [cluster:05522] Signal code: Address not mapped (1)
> [cluster:05522] Failing at address: 0x
> [cluster:05521] *** Process received signal ***
> [cluster:05521] Signal: Segmentation fault (11)
> [cluster:05521] Signal code: Address not mapped (1)
> [cluster:05521] Failing at address: 0x
> [cluster:05522] [ 0] /lib64/libpthread.so.0() [0x392240f500]
> [cluster:05522] [ 1]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(clean_ngeo_+0x24)
> [0x459fe4]
> [cluster:05522] [ 2]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(thermo_readin_+0x296a)
> [0x4aa88a]
> [cluster:05522] [ 3]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(MAIN__+0x65)
> [0x44f145]
> [cluster:05522] [ 4]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(main+0x2a)
> [0xb742aa]
> [cluster:05522] [ 5] /lib64/libc.so.6(__libc_start_main+0xfd)
> [0x392181ecdd]
> [cluster:05522] [ 6]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x()
> [0x44f019]
> [cluster:05522] *** End of error message ***
> [cluster:05521] [ 0] /lib64/libpthread.so.0() [0x392240f500]
> [cluster:05521] [ 1]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(clean_ngeo_+0x24)
> [0x459fe4]
> [cluster:05521] [ 2]
> /home/Utpal/Quantum_espresso/espresso-5.2.1/espresso-5.2.1/bin/thermo_pw.x(thermo_readin_+0x296a)
> [0x4aa88a]

Re: [Pw_forum] How to perform density of states calculation

[Bramha Pandey]

Dear vishal,
Until you wouldn't give info about your system, hardly anyone can help.
Major problem due to wrong input file parameters are responsible or out
directory may be read write problem...anything.
On 08-Oct-2015 12:55 AM, "Vishal Gupta"  wrote:

> I've been trying to perform a Dos calculation but it gives this error
> every time :-
> __
> error in routine pw_readfile (1):
> error opening xml data file.
> __
> Can somebody please tell me how to perform Dos calculation for a pw.x
> input file way.in ?
> Thank you.
> Vishal Gupta
> B.Tech. 3rd year Mechanical
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
>
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Re: [Pw_forum] high pressure calculation

[Bramha Pandey]

In cell namelist, 'press' tag can be used for your calculation.
On 27-Sep-2015 3:38 PM, "Raj kamal"  wrote:

> dear sir/madam
>  i would like to do my work on materials with high pressure  to
> see the structural phase transformation.how i can prepare the tags in QE.
> please any one help me which i dont have any idea on that.thanks in advance.
>
>
> --
> *Best regards,*
> *Rajkamal.A.*
> *Research Scholar,(SRM UNIV).*
>
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Re: [Pw_forum] problem

[Bramha Pandey]

Hi, Firstly you see the results folder. There will be xxx.scf.out file.
open and see what is printed in xx.scf.out file.
Then accordingly you have to act.



-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Mon, Jul 13, 2015 at 3:20 PM, Surykant Mishra 
wrote:

> Sir
> I am runnig example01 in examples in PW folder in Espresso folder
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
> On Mon, Jul 13, 2015 at 1:02 PM, Bramha Pandey 
> wrote:
>
>> Dear suryakant
>> No one can help, until and unless you provide your input file  and output
>> file or example name which you are running.
>> On 13-Jul-2015 12:19 PM, "Surykant Mishra" 
>> wrote:
>>
>>> Can any budy resolve my problem
>>>
>>>
>>> This example shows how to use pw.x to calculate the total energy and
>>> the band structure of four simple systems: Si, Al, Cu, Ni.
>>>
>>>   executables directory: /home/stm/espresso-5.2.0/bin
>>>   pseudo directory:  /home/stm/espresso-5.2.0/pseudo
>>>   temporary directory:   /home/stm/espresso-5.2.0/tempdir
>>>   checking that needed directories and files exist... done
>>>
>>>   running pw.x as:   /home/stm/espresso-5.2.0/bin/pw.x  -nk 1 -nd 1 -nb
>>> 1 -nt 1
>>>
>>>   running the scf calculation for Si...Segmentation fault (core dumped)
>>> Error condition encountered during test: exit status = 139
>>> Aborting
>>> stm@stm:~/espresso-5.2.0/PW/examples/example01$
>>>
>>> Thanks in advance
>>>
>>>
>>>
>>> Thanks & regards
>>> Suryakant Mishra
>>> Indian Institute of Technology Indore
>>>
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>>
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Re: [Pw_forum] problem

[Bramha Pandey]

Dear suryakant
No one can help, until and unless you provide your input file  and output
file or example name which you are running.
On 13-Jul-2015 12:19 PM, "Surykant Mishra"  wrote:

> Can any budy resolve my problem
>
>
> This example shows how to use pw.x to calculate the total energy and
> the band structure of four simple systems: Si, Al, Cu, Ni.
>
>   executables directory: /home/stm/espresso-5.2.0/bin
>   pseudo directory:  /home/stm/espresso-5.2.0/pseudo
>   temporary directory:   /home/stm/espresso-5.2.0/tempdir
>   checking that needed directories and files exist... done
>
>   running pw.x as:   /home/stm/espresso-5.2.0/bin/pw.x  -nk 1 -nd 1 -nb 1
> -nt 1
>
>   running the scf calculation for Si...Segmentation fault (core dumped)
> Error condition encountered during test: exit status = 139
> Aborting
> stm@stm:~/espresso-5.2.0/PW/examples/example01$
>
> Thanks in advance
>
>
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
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Re: [Pw_forum] (no subject)

[Bramha Pandey]

Dear Suryakant,
Firstly, you should dig out some information and tutorials before going for
serious calculation.
All tutorials and information are given at official Q-E site.
As Prof. Paolo has given you hints, but information providing by you is not
much clear.
BUT i think it will be installed. and follow the following steps:
1) See whether executables files are generated in the bin directory in
espresso-5.2.0/ folder.
2) change the environment_variable file and try to run some examples
available in PW/examples( recommended for you ).

See and check...Once again, More reading (regarding issue) and exploring
(searching contents on Q-E forum or other resources), people become more
goal oriented and problem solver by self.


-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.

On Thu, Jul 9, 2015 at 5:31 PM, Surykant Mishra 
wrote:

> while doing make all in espresso folder i am getting
>
>
> make[6]: Leaving directory `/home/stm/espresso-5.2.0/PW/tools'
> make[5]: Leaving directory `/home/stm/espresso-5.2.0/PW'
> make[4]: Leaving directory `/home/stm/espresso-5.2.0'
> make[3]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra/src'
> make[2]: Leaving directory `/home/stm/espresso-5.2.0/XSpectra'
> touch make-xspectra
> make[1]: Leaving directory `/home/stm/espresso-5.2.0/install'
> stm@stm:~/espresso-5.2.0$
>
> then what i have to do
> i am a fresh learner so guide me if you can
> Thanks in advance
>
> Thanks & regards
> Suryakant Mishra
> Indian Institute of Technology Indore
>
> On Thu, Jul 9, 2015 at 5:26 PM, Paolo Giannozzi 
> wrote:
>
>> If you keep asking the same question without explaining what doesn't
>> work: no, nobody can help you
>>
>> On Thu, Jul 9, 2015 at 1:54 PM, Surykant Mishra > > wrote:
>>
>>> Can anybody help me for installation of 'Quantum Espresso 5.2'
>>>
>>>
>>>
>>>
>>>
>>> Thanks & regards
>>> Suryakant Mishra
>>> Indian Institute of Technology Indore
>>>
>>> ___
>>> Pw_forum mailing list
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>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
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>>
>
>
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Re: [Pw_forum] Convergence problem of SnO2 unit cell

[Bramha Pandey]

Dear Aidin,
Add some seamering value bcoz I think it might shows metallic nature.
On 15-Feb-2015 5:03 PM, "Aidin Bahrami"  wrote:

> Dear all,
>
> I want to optimize the geometry of an SnO2 unit cell ( The geometry and cell 
> dimensions). But, it doesn't converge even after 1000 steps. Could
>  you give me some suggestions? Any suggestions are welcome!
>
>
> I am very thankful any to solve this problem.
>
> Attached below is the input file:
>
>
> &control
> calculation='relax'
>  prefix = 'SnO2UC' ,
>  pseudo_dir  = "/home/aidin/Work/Pseudo",
>  outdir  = "/home/aidin/Work/tempdir",
>  /
>  &system
>  ibrav=  0,
>  nat=  6,
>  ntyp= 2,
>  ecutwfc =33.0,
>  ecutrho  =300.0,
>  occupations='fixed',
>  /
>  &electrons
>  diagonalization='david',
>   conv_thr= 1.D-7,
>   mixing_beta = 0.3,
>   electron_maxstep=5000,
> /
> &IONS
>   ion_dynamics  = 'bfgs',
> /
> ATOMIC_SPECIES
>  Sn 195.08 Sn.pbe-mt_fhi.UPF
>  O  15.9994 O.pbe-mt_fhi.UPF.UPF
> CELL_PARAMETERS {angstrom}
> 2.646607100.0.
> 0.6.388908410.
> 0.0.   15.
> ATOMIC_POSITIONS {angstrom}
>  Sn   0.517148933.873778991.80974824
>  O 2.111905453.864217643.11002137
>  O 0.537568371.818232661.75930720
>  O 0.492295975.924991551.85643211
>  O 2.112634433.921974490.52041771
>  Sn   2.143322550.541830641.73115747
> K_POINTS {automatic}
>  10 10 1 0 0 0
>
>
> Thanks in advance A.Bahrami
>
> Ph.D of chemistry
> University of Tarbiat modares
> Tehran
> Iran
>
>
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Re: [Pw_forum] How to run my scf calculation for Si as given example in tutorial?

[Bramha Pandey]

Hi Mahesh,
it gives error in control name list.
calcula6on = 'scf',
it is 'calculation' instead of 'calcula6on'

Thanks and Regards
Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.

On Fri, Dec 12, 2014 at 12:30 PM, BhattMahesh Datt 
wrote:
>
>  Hi All,
>
> I want to run scf calculations for Si given in QE manual example. I have
> put my input file, psuedopotential and Qscript as follows:
>
> Si-pw.in file:
>
> &control
> calcula6on = 'scf',
> prefix = 'Si_exc1',
> /
> &system
> ibrav = 2,
> celldm(1) = 10.26,
> nat = 2,
> ntyp = 1,
> ecutwfc = 20
> /
> &electrons
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-rrkj.UPF
> ATOMIC_POSITIONS (alat)
> Si 0.0 0.0 0.0
> Si 0.25 0.25 0.25
> K_POINTS (automaic)
> 6 6 6 1 1 1
>
> Si.pbe-rrkj.UPF.x:
>
> 
> Generated using Andrea Dal Corso code (rrkj3)
> Author: Andrea Dal Corso Genera6on date: unknown
> Info: Si PBE 3s2 3p2 RRKJ3
> 0 The Pseudo was genera! ted with a Non-Rela6vis6c Calcula6on
> 2.500E+00 Local Poten6al cutoff radius
> nl pn l occ Rcut Rcu! t US E pseu
> 3S 1 0 2.00 2.500 2.600 0.000
> 3S 1 0 0.00 2.5! 00 2. 600 0.000
> 3P 2 1 2.00 2.500 2.700 0.000
> 3D 3 2 0.00 2.500 2.500 0.000
> 
> 
> 0 Version Number
> Si Element
> NC ! Norm - Conserving pseudopoten6al
> F Nonlinear Core Correc6on
> SLA PW PBE PBE PBE Exchange-Correla6on func6onal
> 4.000 Z valence
> -7.47480832270 Total energy
> 0.000 0.000 Suggested cutoff for wfc and rho
> 2 Max angular momentum component
> 883 Number of points in mesh
> 2 3 Number of Wavefunc6ons, Number of Projectors
> Wavefunc6ons nl l occ
> 3S 0 2.00
> 3P 1 2.00
> 
> 
> 
> 1.77053726905E-04 1.79729551320E-04 1.82445815642E-04 1.85203131043E-04
> 1.88002117930E-04 1.90843406086E-04 1.93727634813E-04 1.96655453076E-04
> 1.99627519645E-04 2.02644503249E-04 2.05707082721E-04 2.08815947154E-04
> 2.11! 971796056E-04 2.15175339506E-04 2.18427298316E-04 2.21728404189E-04
> 2.25079399889E-04 2.28481039403E-04 2.31934088115E-04 2.35439322975E-04
> 2.38997532677E-04 2.42609517831E-04 2.46276091150E-04 2.49998077629E-04
>
> Qscript:
>
> #/bin/bash
>
> #$ -pe normal 12
> #$ -q normal.q
> # Job title and working shell
> #$ -N qe_test
> #$ -l h_rt=168:00:00
> #$ -S /bin/bash
> #$ -cwd
>
> # needs in
> #   $NSLOTS
> #   the number of tasks to be used
> #   $TMPDIR/machines
> #   a valid machiche file to be passed to mpirun
> #   enables $TMPDIR/rsh to catch rsh calls if available
>
> . /etc/profile
> module load intel/intel-xe
> module load mpi/intelmpi-4.1
> PW=/home/applic/QE/5.0.2/bin/pw.x
>
> mpirun -machinefile $TMPDIR/machines -np $NSLOTS $PW < Si_p! w.in > Output
>
>
>
> I observed the following error message in CRASH file:
>
>
>  
> %%
>  task # 5
>  from  read_namelists  : error #19  reading namelist
> control
>
>
>  
> %%
> ~
>
> and
>
> qe_test.po63902 file:
>
> -catch_rsh /opt/sge/default/spool/lion13/active_jobs/63902.1/pe_hostfile
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
> lion13
>
> I am beginner for this program, so if anyone can help me, where is the
> problem? Is input file ok? Is psudopotential file ok? Is Qscript file ok?
>
> Regards
>
> Mahesh Bhatt
> UNIST, Korea
>
>
>
>
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Re: [Pw_forum] Quantum Espresso Installation Error Message - Undefined reference.

[Bramha Pandey]

Hi, I am not expert in installation but I can see in ./configure line, you
have used espresso-501 instead of espresso-5.1. This may be one reason.
On 28-Oct-2014 7:33 PM, "HPC SUPPORT"  wrote:

> Dear All,
>
> While compiling Quantum Espresso version 5.1, we were getting undefined
> reference symbol problem like __intel_sse2_strcpy this symbol got resolved
> by adding the following library flags -L/app/l_ics_2012/lib/intel64/ 
> -liompprof5
> -L/app/l_ics_2012/lib/intel64/ -liomp5.
> But after add it also we were still getting the same error message.
>
> so,Could you help us to solve this problem.
>
> # ./configure --prefix=/app/espresso-501 CFLAGS=$FCFLAGS
> BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
> SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64"
> FFT_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
> LIBS="-L/app/l_ics_2012/lib/intel64/ -liompprof5 
> -L/app/l_ics_2012/lib/intel64/
> -liomp5"
>
> mpif90 -g -pthread -o pw.x \
>pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
> ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
> -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_intel_lp64
> -lmkl_sequential -lmkl_core -lfftw3 -lmkl_intel_lp64 -lmkl_sequential
> -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> ../../clib/clib.a(eval_infix.o): In function `GetNextToken':
> eval_infix.c:(.text+0x589): undefined reference to `__intel_sse2_strcpy'
> eval_infix.c:(.text+0x6c5): undefined reference to `__intel_sse2_strcpy'
> eval_infix.c:(.text+0x925): undefined reference to `__intel_sse2_strcpy'
> ../../clib/clib.a(eval_infix.o): In function `eval_infix':
> eval_infix.c:(.text+0xa25): undefined reference to `_intel_fast_memset'
> eval_infix.c:(.text+0xa4f): undefined reference to `_intel_fast_memcpy'
> eval_infix.c:(.text+0xa6e): undefined reference to `_intel_fast_memset'
> ../../clib/clib.a(eval_infix.o): In function `EvalInfix':
> eval_infix.c:(.text+0xece): undefined reference to `__intel_sse2_strcpy'
> eval_infix.c:(.text+0x1006): undefined reference to `__intel_sse2_strcpy'
> ../../clib/clib.a(md5_from_file.o): In function `readFile':
> md5_from_file.c:(.text+0x56): undefined reference to `_intel_fast_memset'
> ../../clib/clib.a(md5_from_file.o): In function `get_md5':
> md5_from_file.c:(.text+0x125): undefined reference to `_intel_fast_memset'
> md5_from_file.c:(.text+0x16c): undefined reference to `__intel_sse2_strlen'
> ../../clib/clib.a(md5.o): In function `md5_append':
> md5.c:(.text+0x80): undefined reference to `_intel_fast_memcpy'
> md5.c:(.text+0xf2): undefined reference to `_intel_fast_memcpy'
> ../../clib/clib.a(md5.o): In function `md5_finish':
> md5.c:(.text+0xe73): undefined reference to `_intel_fast_memcpy'
> md5.c:(.text+0xedd): undefined reference to `_intel_fast_memcpy'
> md5.c:(.text+0xf2f): undefined reference to `_intel_fast_memcpy'
> ../../clib/clib.a(md5.o):md5.c:(.text+0xf9a): more undefined references to
> `_intel_fast_memcpy' follow
> /app/intel/composer_xe_2013.1.117/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(igesd2d_.o):
> In function `igesd2d_':
> ../../../../scalapack/BLACS/SRC/MPI/igesd2d_.c:(.text+0x49): undefined 
> reference
> to `ompi_mpi_int'
> ../../../../scalapack/BLACS/SRC/MPI/igesd2d_.c:(.text+0x8b): undefined 
> reference
> to `ompi_mpi_byte'
> /app/intel/composer_xe_2013.1.117/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(sgesd2d_.o):
> In function `sgesd2d_':
> ../../../../scalapack/BLACS/SRC/MPI/sgesd2d_.c:(.text+0x49): undefined 
> reference
> to `ompi_mpi_float'
>
> Thanks & Regards
> JaiKumar S
> HPC -Engineer,
> HCL Infosystems Ltd,
> PH : 09751855415
> Email: jaikuma...@hcl.com 
> 
> Technology that touches lives
>
>
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[Pw_forum] Seeking guidance for calculating lattice parameter.

[Bramha Pandey]

Dear Raj,
You can use EOS or vc-relax calculation for lattice parameter of system.
You can also find much more important information regarding this issue on
pw forum.


On Fri, Jun 27, 2014 at 4:28 PM, raj hajra  wrote:

>
> Dear Sir/madam
>
> I want to calculate lattice parameter for Fe-Cr alloy as function of
> composition by using Quantum espresso for both ferromagnetic and para
> magnetic state. I am a beginner of DFT calculation. Can any body guide me?
>
>
> Similar calculation has been done by using VASP by Olsson et al.
> (Ref- Phys. Rev. B, 73, 104416(2006))
>
> --
>   Raj Hajra
>   Scientific Officer C.
>   Indira Gandhi Centre For Atomic
>   Research.
>   Kalpakkam.
>   Tamil Nadu.
>
> ___
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GLA University
Mathura (U.P)
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[Pw_forum] problem in installation of quantum espresso version 5.1

[Bramha Pandey]

And added on more things, from your path:   /home/arun/quantum espresso
/espresso-5.1/PW, there is a space between 'quantum' and 'espresso' so you
can avoid to right by underscore or any things else instead of providing
blank space like quantum_espresso etc.


On Tue, Jun 17, 2014 at 2:55 PM, Bramha Pandey 
wrote:

> This may be occurred due to not proper path specification of external blas
> and lapack. Please try with the given command line in our terminal
>
> ./configure --with-internal-blas --with-internal-lapack
>
>
>
>
> On Tue, Jun 17, 2014 at 2:28 PM, Arun hcu 
> wrote:
>
>> Dear Sir,
>>
>> I downloaded quantum espresso v 5.1 from your  site
>> 'http://qe-forge.org/gf/project/q-e/frs.."; including neb
>> ,pwcond,espresso 5.1,pwgui .xspectra,tddfpt ,atomic ,GWW and phonon
>> directory in tar.gz file format and unpack the base distribution using
>> the command : tar zxvf espresso-5.1.tar.gz from the ubuntu 14.0.4
>> terminal. A directory of espreso-5.1 was created and was configured
>> using the command : cd espresso-5.1/ ./configure make all . Both c and
>> fortran 95 compiler are installed and also below specified file like
>> blas.a and lapack.a are available in the directories required , but it
>> is showing the error as
>> mentioned below.
>>
>> gfortran -g -pthread -o pw.x \
>>pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
>> ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
>> /home/arun/quantum espresso /espresso-5.1/lapack-3.2/
>> lapack.a
>> /home/arun/quantum espresso /espresso-5.1/BLAS/blas.a
>> gfortran: error: /home/arun/quantum: No such file or directory
>> gfortran: error: espresso: No such file or directory
>> gfortran: error: /espresso-5.1/lapack-3.2/lapack.a: No such file or
>> directory
>> gfortran: error: /home/arun/quantum: No such file or directory
>> gfortran: error: espresso: No such file or directory
>> gfortran: error: /espresso-5.1/BLAS/blas.a: No such file or directory
>> make[2]: *** [pw.x] Error 1
>> make[2]: Leaving directory `/home/arun/quantum espresso
>> /espresso-5.1/PW/src'
>> make[1]: *** [pw] Error 1
>> make[1]: Leaving directory `/home/arun/quantum espresso /espresso-5.1/PW'
>> make: *** [pw] Error 1
>>
>>
>>
>> kindly, help in the installation.
>>
>>
>> --
>> Regards
>> ARUN KUMAR PANDA
>> SCIENTIFIC OFFICER
>> X-RAY DIFFRACTION SURFACE ENGINEERING SECTION
>> PHYSICAL METALLURGY GROUP
>> INDIRA GANDHI CENTRE FOR ATOMIC RESEARCH
>> DEPARTMENT OF ATOMIC ENERGY
>> KALPAKKAM, TAMILNADU
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> GLA University
> Mathura (U.P)
> INDIA.
>



-- 
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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] problem in installation of quantum espresso version 5.1

[Bramha Pandey]

This may be occurred due to not proper path specification of external blas
and lapack. Please try with the given command line in our terminal

./configure --with-internal-blas --with-internal-lapack




On Tue, Jun 17, 2014 at 2:28 PM, Arun hcu 
wrote:

> Dear Sir,
>
> I downloaded quantum espresso v 5.1 from your  site
> 'http://qe-forge.org/gf/project/q-e/frs.."; including neb
> ,pwcond,espresso 5.1,pwgui .xspectra,tddfpt ,atomic ,GWW and phonon
> directory in tar.gz file format and unpack the base distribution using
> the command : tar zxvf espresso-5.1.tar.gz from the ubuntu 14.0.4
> terminal. A directory of espreso-5.1 was created and was configured
> using the command : cd espresso-5.1/ ./configure make all . Both c and
> fortran 95 compiler are installed and also below specified file like
> blas.a and lapack.a are available in the directories required , but it
> is showing the error as
> mentioned below.
>
> gfortran -g -pthread -o pw.x \
>pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
> ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
> /home/arun/quantum espresso /espresso-5.1/lapack-3.2/
> lapack.a
> /home/arun/quantum espresso /espresso-5.1/BLAS/blas.a
> gfortran: error: /home/arun/quantum: No such file or directory
> gfortran: error: espresso: No such file or directory
> gfortran: error: /espresso-5.1/lapack-3.2/lapack.a: No such file or
> directory
> gfortran: error: /home/arun/quantum: No such file or directory
> gfortran: error: espresso: No such file or directory
> gfortran: error: /espresso-5.1/BLAS/blas.a: No such file or directory
> make[2]: *** [pw.x] Error 1
> make[2]: Leaving directory `/home/arun/quantum espresso
> /espresso-5.1/PW/src'
> make[1]: *** [pw] Error 1
> make[1]: Leaving directory `/home/arun/quantum espresso /espresso-5.1/PW'
> make: *** [pw] Error 1
>
>
>
> kindly, help in the installation.
>
>
> --
> Regards
> ARUN KUMAR PANDA
> SCIENTIFIC OFFICER
> X-RAY DIFFRACTION SURFACE ENGINEERING SECTION
> PHYSICAL METALLURGY GROUP
> INDIRA GANDHI CENTRE FOR ATOMIC RESEARCH
> DEPARTMENT OF ATOMIC ENERGY
> KALPAKKAM, TAMILNADU
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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] Help regrading error from test_input_xml: Empty input file .. stopping

[Bramha Pandey]

Dear All PW developers, Users and specially  to Prof. Torstein,
I am  getting the error * from test_input_xml: Empty input file .. stopping*,
when trying to run a parallel program on PC cluster( only 3 node) each
having 4GB RAM and 500GB hard disk.
As you (Prof. Torstein)  have got this type of error mentioned in
*http://qe-forge.org/pipermail/pw_forum/2012-March/098067.html
*

Can you Kindly give me some hints how i can get rid of from this type of
error?
I shall be highly appreciated for your kind cooperation in this regards.

-- 
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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] Convergence problem for relax calculation

[Bramha Pandey]

Hi Mitul,
As Prof. Paolo has pointed out that this system shows nature of metal so do
the calculation treating it as a metal.
In &system module, You have to write down the below three terms.

occupations  =  'smearing' ,
   smearing  =  'mp' ,  >>>>> this is may be others also
see the input file of PW.
   degauss  =  0.05 ,  >>>>>> this value is a arbitrary
value, Start form it and see whether you calculation converges or not, if
not then by changing this degauss and smearing from lower to higher.
In my observation if you apply more degauss value, the total energy will be
reduced so this can not be the minimum total energy. Please see the PW
forum at this points, you will get alot information regarding this issue.


On Thu, Mar 6, 2014 at 12:09 PM, Mitul Mundra  wrote:

> I changed the value of ecutwfc = 80 and ecutrho = 880 but the calculation
> is still not converging. In my calculations, I didn't add degauss in my
> input file, so it was using the default value of 0. Can you please suggest
> how much should I keep my degauss value at? Also, should I change smearing?
>
> Thanks
> Mitul Mundra
> Final year Dual Degree Student
> Department of Chemical Engineering
> IIT Kanpur
>
>
> On Tue, Mar 4, 2014 at 11:54 PM, Bramha Pandey  gmail.com>wrote:
>
>> Dear Mitul and Chugh,
>> (1) points will not affect any more and ignored by code itself.
>>
>> (2) points is a valid point because you are using
>> ecutwfc = 40,
>>  ecutrho = 320,
>> But by seeing the Si and Li USPP pseudo, it is suggested that
>> ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80
>> and check convergence at that value.
>> ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo.
>> so it may be set 80*11=880
>>
>> By setting these parameters see the calculation if it is converged, if
>> not try from degauss as suggested earlier.
>>
>>
>>
>> On Wed, Mar 5, 2014 at 1:10 PM,  wrote:
>>
>>> Mitul
>>>
>>> 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'.
>>> 2. Are you taking converged values of ecutwfc and ecutrho (if not, first
>>> optimize these two)?
>>>
>>> Hope this helps!
>>>
>>> Manjusha
>>> Department of Chemistry
>>> IIT Kanpur
>>>
>>>
>>> > Dear QE users,
>>> >
>>> > I am a beginner in electronic structure calculations and I have been
>>> > trying
>>> > to do relax calculations for my system. The input and output files are
>>> > attached along with this mail. My calculations are not converging and I
>>> > have tried a number of changes discussed on our forum earlier. I have
>>> > changed the value of mixing_beta from 0.7 to 0.3, I have also increased
>>> > ecutrho from 160 to 240 to 320 as I am using ultrasoft
>>> pseudopotentials.
>>> > But all my efforts have been futile till now. I would be extremely
>>> > thankful
>>> > if anyone could suggest me something which can help my calculations
>>> > converge.
>>> >
>>> > Thanks
>>> > Mitul Mundra
>>> > Final year Dual Degree Student
>>> > Department of Chemical Engineering
>>> > IIT Kanpur
>>> > ___
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>>>
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>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Thanks and Regards
>> Bramha Prasad Pandey
>> GLA University
>> Mathura (U.P)
>> INDIA.
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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GLA University
Mathura (U.P)
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[Pw_forum] Convergence problem for relax calculation

[Bramha Pandey]

Dear Mitul and Chugh,
(1) points will not affect any more and ignored by code itself.

(2) points is a valid point because you are using
ecutwfc = 40,
 ecutrho = 320,
But by seeing the Si and Li USPP pseudo, it is suggested that
ecutwfc is 38 and 78 for Si and Li respectively so used max one about 80
and check convergence at that value.
ecutrho=11 to 12 times of ecutwfc for ultrasoft pseudo.
so it may be set 80*11=880

By setting these parameters see the calculation if it is converged, if not
try from degauss as suggested earlier.



On Wed, Mar 5, 2014 at 1:10 PM,  wrote:

> Mitul
>
> 1. &CELL namelist is used only if Calculation is 'VC-RELAX' or 'VC-MD'.
> 2. Are you taking converged values of ecutwfc and ecutrho (if not, first
> optimize these two)?
>
> Hope this helps!
>
> Manjusha
> Department of Chemistry
> IIT Kanpur
>
>
> > Dear QE users,
> >
> > I am a beginner in electronic structure calculations and I have been
> > trying
> > to do relax calculations for my system. The input and output files are
> > attached along with this mail. My calculations are not converging and I
> > have tried a number of changes discussed on our forum earlier. I have
> > changed the value of mixing_beta from 0.7 to 0.3, I have also increased
> > ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials.
> > But all my efforts have been futile till now. I would be extremely
> > thankful
> > if anyone could suggest me something which can help my calculations
> > converge.
> >
> > Thanks
> > Mitul Mundra
> > Final year Dual Degree Student
> > Department of Chemical Engineering
> > IIT Kanpur
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] Convergence problem for relax calculation

[Bramha Pandey]

Dear Mitul
,
You can try with apply a small value of smearing and degauss in your system
because of Li nature is  metallic.


On Wed, Mar 5, 2014 at 12:33 PM, Mitul Mundra  wrote:

> Dear QE users,
>
> I am a beginner in electronic structure calculations and I have been
> trying to do relax calculations for my system. The input and output files
> are attached along with this mail. My calculations are not converging and I
> have tried a number of changes discussed on our forum earlier. I have
> changed the value of mixing_beta from 0.7 to 0.3, I have also increased
> ecutrho from 160 to 240 to 320 as I am using ultrasoft pseudopotentials.
> But all my efforts have been futile till now. I would be extremely thankful
> if anyone could suggest me something which can help my calculations
> converge.
>
> Thanks
> Mitul Mundra
> Final year Dual Degree Student
> Department of Chemical Engineering
> IIT Kanpur
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



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GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] fc file

[Bramha Pandey]

Dear Alex
you can prepare .*fc file from the q2r.x after the ph.x run.


On Fri, Dec 6, 2013 at 5:10 PM, Alex Granov  wrote:

> Hi
>
> In QHA examples there is a file called *.fc and it seems that the file
> should present to compute thermodynamics properties.
> Is fc file related to force constants and how we can prepare it ? I thank
> you in advance for any comment on this issue.
>
> Sincerely Yours, Alex
>
>
>
> -
> Alex Granov
> ?? ??-???  (MIPT)
> Moscow, Russia
>
>
> ___
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>



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GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] Lattice Parameter too low from experimentally determined. (3.42 ~ 3.52)

[Bramha Pandey]

Dear ELIiot,
Here you are using the pz lda method which always underestimate the lattice
parameter. there is no error in your calculation.



On Tue, Dec 3, 2013 at 5:49 PM, Elliot Menkah wrote:

> Hi all,
>
> I'm determining the lattice parameter of Nickel and my convergence test
> is giving me 3.42 Angstroms against and experimentally determined 3.52.
> Previous calculations by other people are showing 3.49 and 3.52
> Angstroms as again.
>
> What could be wrong with my parameters or calculations.
>
> Below is the input file please.
>
>
> #!/bin/sh
> # check whether echo needs the -e option
> #
> executablepath=/home/molecular/espresso-5.0.2/bin/pw.x
> for alat in  6.273 6.369 6.463 6.557 6.652 6.746 6.841 6.935
> do
> #input file
> cat > Ni-$alat.in << EOF
> &CONTROL
> title = 'Ni-ferro-mag' ,
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir = './temp' ,
> pseudo_dir = '/home/molecular/Elliot/pseudo' ,
> prefix = 'Ni-ferromag',
> tstress = .true. ,
> tprnfor = .true. ,
> /
>   &SYSTEM
> ibrav = 2,
> celldm(1) = $alat,
> nat = 1,
> ntyp = 1,
> ecutwfc = 60,
> ecutrho = 480,
> occupations='smearing',
> smearing='fermi-dirac',
> degauss=0.003,
> nbnd=10
> nspin=2,
> starting_magnetization(1)=0.5,
> /
>   &ELECTRONS
>  conv_thr = 1.0D-8
>  mixing_beta = 0.2,
> /
>   &IONS
> /
> ATOMIC_SPECIES
>  Ni1 58.6934   Ni.pz-nd-rrkjus.UPF
> ATOMIC_POSITIONS (alat)
> Ni1   0.0   0.0   0.0
> K_POINTS automatic
>7 7 7   0 0 0
>
> EOF
> $executablepath < Ni-$alat.in > Ni-$alat.out
> grep "Final energy" Ni-$alat.out >> Ell0.txt
> echo "$alat" >> Lat.txt
> done
> awk '{print $4}' Ell0.txt > Nel.txt
> paste Lat.txt Nel.txt > Final_alat.txt
>
> rm Lat.txt Ell0.txt
>
>
> Thank uou.
>
>
>
> Kind regards,
>
> ELliot.
>
> ___
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>



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GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] ELASTIC code with Quantum Espresso

[Bramha Pandey]

Dear Victoir,
According to move in given README file in ELASTIC code.
First you set the export path of your current directory of Elastic code.
Second, run the Elastic_setup file on terminal, if it fails directly run
the elastic_espresso_setup file.
* file name may be somewhat different but sense is same.
Again follow the Readme file given in Elastic code.
I hope you will able to run that code now.


On Tue, Nov 26, 2013 at 6:59 AM, victoir victoir  wrote:

>  Hellos all,
>
> I am interested by the mechanical properties (elastic constant) and I want
> to work with the ELASTIC code.
>
> I usually work with Quantum Espresso, but now I don?t know how to work
> with both at the same time and also i don?t know the installation method
> and the extension of file input and commands must type exactly in the
> terminal;
>
> please help me to understand how to do the calculation;
>
> Cordially
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] problem with relax the internal atomic position of the structure

[Bramha Pandey]

Dear All developers and users,
I am doing the internal atomic relaxation for the LiInTe2 system in
chalcopyrite structure for which the input and output file are attach.
But after some bfgs step i am trapped by curvature waring which is given
below and convergence for relax calculation is not achieved.
BFGS steptotal energy   Total force Total SCF
correction
0-374.72345946 Ry   0.0183640.17
1  -374.72379610 Ry   0.0182820.68
2  -374.72416504 Ry   0.018228   0.28
3  -374.72471525 Ry   0.018103   0.03
4  -374.72553352 Ry   0.017913   0.08
5  -374.72674223 Ry   0.017588   0.09
6  -374.72850260 Ry   0.0169170.24
7  -374.73096261 Ry   0.0153030.16
8  -374.73402036 Ry   0.0112940.35
9  -374.73616758 Ry   0.0082360.14
10 -374.73623686 Ry   0.0085470.16
WARNING: bfgs curvature condition failed, Theta= 0.828
11-374.73632603 Ry0.0088120.15
12-374.73647700 Ry0.0090970.04
13-374.73671193 Ry0.0094850.08
WARNING: bfgs curvature condition failed, Theta= 0.297
14   -374.73706371 Ry 0.0100930.13
WARNING: bfgs curvature condition failed, Theta= 0.299
15   -374.73759516 Ry  0.010993 0.21
WARNING: bfgs curvature condition failed, Theta= 0.282
16   -374.73841858 Ry  0.012322 0.46
WARNING: bfgs curvature condition failed, Theta= 0.243
 I shall be highly obliged to you for your any type of advice and comments.

-- 
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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] E-V Curve

[Bramha Pandey]

Dear Anik, I suspect your input is ibrav= 4,celldm(1)=10 ,celldm(3)=5.7,
instead of what you want for  lattice is 8.73 and c/a ratio is 0.576.
in my view celldm(1)=10 au and celldm(3) is c/a i.e 5.7 which is very large
as you wanted 0.576.
so see  the input file and try to see the structure of the input.


On Tue, Nov 12, 2013 at 4:31 PM, Anik Shrivastava <
anikshrivastava05 at gmail.com> wrote:

> Hii
> I am trying scf calculation for single boron atom and trying to fix
> lattice constant as boron standard lattice constant for tetragonal(or
> rhombohedral) lattice is 8.73 and c/a ratio is 0.576,but when i check
> E-V curve it shows straight line or similar pattern, can anyone tell
> wats wrong with my inputs
> these are
>
> &control
>
> calculation='scf'
>
> pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo/',
>
> outdir='/home/metal/tmp/'
>
> prefix='b'
>
> /
>
> &system
>
> ibrav= 4,celldm(1)=10 ,celldm(3)=5.7, nat= 1, ntyp= 1,
>
> ecutwfc =35.0,ecutrho=420, occupations='smearing',
> smearing='gaussian', degauss=0.02
>
> /
>
> &electrons
>
> diagonalization='cg'
>
> conv_thr = 1.0e-8
>
> mixing_beta = 0.7
>
>
> /
>
> ATOMIC_SPECIES
>
> B 10.81 B.pz-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS
>
> B 0.00 0.00 0.00
>
> K_POINTS(automatic)
>
> 4 4 1 0 0 0
>
>
>
>
> Anik shrivastava
> Senior Research Fellow
> Naval Materials Research Lab,DRDO
> Mumbai-400085
> India
> ___
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>



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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.
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[Pw_forum] band structure drawing reg.,

[Bramha Pandey]

Dear Muthu,
In My knowledge, the nomination as G,L, X etc are given by manually
using gnuplot.
In plotband.x output you can find the G, L, X etc value and manually
put all this value using gnuplot.
I think it will help you alot.

On Fri, Oct 18, 2013 at 2:37 AM, Muthu V  wrote:
> Dear QE Friends
>
> This question may be irritating ( i apology for it if it is so). in usually
> band structure calculation i get it without any problem. but in the band
> diagram i do not see the k vector symbols like X,M,G(Gamma) in x axis and in
> y axis it do not have any label except numbers to represent energy. i have
> gone through post processing and plot.x files i do not know where i have to
> correct or add commends.
>
> i request all for your valuable suggestion.
>
> thank you
> _
>
> Muthu.V
> Madurai Kamaraj University
> __
>
>
> ___
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-- 
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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.

[Pw_forum] Error in routine read_namelists (17): reading namelist system

[Bramha Pandey]

Dear Okoye,
First of all no one can give you any suggestions without knowing the
whole problem that is it is not sufficient information for digging out
the problem and find the solution.
But i can guess, this error is frequent when we are giving input
parameters of others control part i.e in $system control, you are
using some parameters which is not used in $system control.
I hope it will work.

On Sun, Oct 13, 2013 at 4:10 AM, Chukwuemeka Okoye  
wrote:
> This error occurred while I tried to run  the  command:
>
> nohup  ecut_sample.sh  &
>
> Your kind assistance will be appreciated.
>
> C M I Okoye
>
> =
>
>
> Chukwuemeka M I Okoye
> Department of Physics and Astronomy,
> University of Nigeria,
> Nsukka.
> Enugu State,
> NIGERIA.
> Phone: +234-7038766990
> +234-8053310658
> E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng
>
> ___
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Bramha Prasad Pandey
GLA University
Mathura (U.P)
INDIA.

[Pw_forum] USPP for Bi

[Bramha Pandey]

Dear Wang, you can find it from the pslibrary.


On Fri, May 3, 2013 at 5:54 PM, Q.J.Wang  wrote:

> Dear Quantum ESPRESSO developers, I need a uspp of Bi now, could you give
> one to me if you have it. Thank you very much for your selfless help!
>
>
> --
> Best regards
>
> Q.J.Wang
>
> XiangTan University
>
>
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>



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Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] QHA example (Elias Albert)

[Bramha Pandey]

Dear Zafar,
You are right.The negative frequecy is take care in QHA by Ghost_DOS.x i
think.


On Thu, May 2, 2013 at 4:48 PM, zafar rasheed wrote:

> Dear Elias and  Bramha Pandey
>
> NaN in *.QHA.out file appears due to some negative frequency.
> Check your frequency file created in QHA run_me process. If negative
> frequency is created then it mean that you have to run your phonon file
> with a change in
> tr2_ph=1.0d-10 to tr2_ph=1.0d-16 or any other negative number greater than
> 10.
> Hope that by this change negative frequency will not appear and you will
> not get NaN message.
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
> ___
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[Pw_forum] QHA example

[Bramha Pandey]

Hi Dear Elias, can you please make a conversation in my personal ID so that
this thread can be broken.


On Thu, May 2, 2013 at 7:58 AM, Elias Albert wrote:

> Dear Pandey,
>
> Thanks for your reply. I have read the README archive. As I understood
> from you, we need to apply Ghost_DOS.x to produce another set of phdos.
> However I did not understand to what input file shall I apply the
> executable Ghost_DOS.x.
>
> Thanks
>
>
> Elias Alberto
> University of Derby
> UK
>
>
> --
> Date: Wed, 1 May 2013 20:01:56 +0545
>
> From: pandey.bramha at gmail.com
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] QHA example
>
> Hi Elias,
> As if you can see the README file in QHA, you will get a Ghost_DOS.x
> excutable file which removes all the NaN condtions occured in PHDOS. So in
> my observation, strickly you have to findout the PHDOS file from the QHA
> directory itself so that it can overcome the problem of NaN condtions
> instead of your calculated PHDOS.
> I think you got my point.
>
>
> On Wed, May 1, 2013 at 6:54 PM, Elias Albert  live.com>wrote:
>
> Dear Pandey and all,
>
> Thanks for your reply. I have in fact tried to get the Debye temperature
> using the executable Debye.x and my input was:
>
> ag2.phdos
> 0.0001
> 3 15 3
> 1000 10
>
> However the output was weird as it was full of "NaN". What could be the
> problem? Is it the limits I have inserted?
> This is a part of the output:
>
> # factor === ?1.
> # The first ? moment of phonon frequencies  ?: ? ? ? ? ? ?NaN [cm^-1] ?
> ? NaN [THz]
> # The second ?moment of phonon frequencies : ? ? ? ? ? ?NaN [cm^-2] ?
> ? NaN[THz^2]
> # Debye temperature via the first ? moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> # Debye_{\infty} ? ?via the second ?moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> ? ? 3.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 6.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 9.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?12.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?15.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> # factor === ?1.
> # The first ? moment of phonon frequencies  ?: ? ? ? ? ? ?NaN [cm^-1] ?
> ? NaN [THz]
> # The second ?moment of phonon frequencies : ? ? ? ? ? ?NaN [cm^-2] ?
> ? NaN[THz^2]
> # Debye temperature via the first ? moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> # Debye_{\infty} ? ?via the second ?moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> # factor === ?1.
> # The first ? moment of phonon frequencies  ?: ? ? ? ? ? ?NaN [cm^-1] ?
> ? NaN [THz]
> # The second ?moment of phonon frequencies : ? ? ? ? ? ?NaN [cm^-2] ?
> ? NaN[THz^2]
> # Debye temperature via the first ? moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> # Debye_{\infty} ? ?via the second ?moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> ? ? 3.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 6.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 9.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?12.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?15.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 3.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 6.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 9.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?12.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?15.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> # factor === ?1.
> # The first ? moment of phonon frequencies  ?: ? ? ? ? ? ?NaN [cm^-1] ?
> ? NaN [THz]
> # The second ?moment of phonon frequencies : ? ? ? ? ? ?NaN [cm^-2] ?
> ? NaN[THz^2]
> # Debye temperature via the first ? moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> # Debye_{\infty} ? ?via the second ?moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> ? ? 3.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 6.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ? 9.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?12.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> ? ?15.00 ? ? ? ? NaN ? ? ?0. ? ? ? ? ? ? NaN
> # factor === ?1.
> # The first ? moment of phonon frequencies  ?: ? ? ? ? ? ?NaN [cm^-1] ?
> ? NaN [THz]
> # The second ?moment of phonon frequencies : ? ? ? ? ? ?NaN [cm^-2] ?
> ? NaN[THz^2]
> # Debye temperature via the first ? moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> # Debye_{\infty} ? ?via the second ?moment of phonon frequencies: ? ? ?
> ?NaN[ K]
> .
> .
> .
> .
> Your help would be appreciated
>
> Thanks
>
> Elias Alberto
> University of Derby
> UK
>
>
> --
> Date: Sat, 27 Apr 2013 09:46:00 +0545
> From: pandey.bramha at gmail.com
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] QHA example
>
> Dear Elias,
> First you go into Example directory of QHA. There you find 'Edit_Me' file.
> Edit that file corresponding to your needs.
> Then there is another file 'Run_Me' script and run it. You will find your
> Debye tempearture setting in your Edit_Me file.
> For QHA, you have to only required IFC file as a input that is *.fc

[Pw_forum] QHA example

[Bramha Pandey]

Hi Elias,
As if you can see the README file in QHA, you will get a Ghost_DOS.x
excutable file which removes all the NaN condtions occured in PHDOS. So in
my observation, strickly you have to findout the PHDOS file from the QHA
directory itself so that it can overcome the problem of NaN condtions
instead of your calculated PHDOS.
I think you got my point.


On Wed, May 1, 2013 at 6:54 PM, Elias Albert wrote:

> Dear Pandey and all,
>
> Thanks for your reply. I have in fact tried to get the Debye temperature
> using the executable Debye.x and my input was:
>
> ag2.phdos
> 0.0001
> 3 15 3
> 1000 10
>
> However the output was weird as it was full of "NaN". What could be the
> problem? Is it the limits I have inserted?
> This is a part of the output:
>
> # factor ===  1.
> # The first   moment of phonon frequencies   :NaN [cm^-1]
>   NaN [THz]
> # The second  moment of phonon frequencies :NaN [cm^-2]
>   NaN[THz^2]
> # Debye temperature via the first   moment of phonon frequencies:
>  NaN[ K]
> # Debye_{\infty}via the second  moment of phonon frequencies:
>  NaN[ K]
> 3.00 NaN  0. NaN
> 6.00 NaN  0. NaN
> 9.00 NaN  0. NaN
>12.00 NaN  0. NaN
>15.00 NaN  0. NaN
> # factor ===  1.
> # The first   moment of phonon frequencies   :NaN [cm^-1]
>   NaN [THz]
> # The second  moment of phonon frequencies :NaN [cm^-2]
>   NaN[THz^2]
> # Debye temperature via the first   moment of phonon frequencies:
>  NaN[ K]
> # Debye_{\infty}via the second  moment of phonon frequencies:
>  NaN[ K]
> # factor ===  1.
> # The first   moment of phonon frequencies   :NaN [cm^-1]
>   NaN [THz]
> # The second  moment of phonon frequencies :NaN [cm^-2]
>   NaN[THz^2]
> # Debye temperature via the first   moment of phonon frequencies:
>  NaN[ K]
> # Debye_{\infty}via the second  moment of phonon frequencies:
>  NaN[ K]
> 3.00 NaN  0. NaN
> 6.00 NaN  0. NaN
> 9.00 NaN  0. NaN
>12.00 NaN  0. NaN
>15.00 NaN  0. NaN
> 3.00 NaN  0. NaN
> 6.00 NaN  0. NaN
> 9.00 NaN  0. NaN
>12.00 NaN  0. NaN
>15.00 NaN  0. NaN
> # factor ===  1.
> # The first   moment of phonon frequencies   :NaN [cm^-1]
>   NaN [THz]
> # The second  moment of phonon frequencies :NaN [cm^-2]
>   NaN[THz^2]
> # Debye temperature via the first   moment of phonon frequencies:
>  NaN[ K]
> # Debye_{\infty}via the second  moment of phonon frequencies:
>  NaN[ K]
> 3.00 NaN  0. NaN
> 6.00 NaN  0. NaN
> 9.00 NaN  0. NaN
>12.00 NaN  0. NaN
>15.00 NaN  0. NaN
> # factor ===  1.
> # The first   moment of phonon frequencies   :NaN [cm^-1]
>   NaN [THz]
> # The second  moment of phonon frequencies :NaN [cm^-2]
>   NaN[THz^2]
> # Debye temperature via the first   moment of phonon frequencies:
>  NaN[ K]
> # Debye_{\infty}via the second  moment of phonon frequencies:
>  NaN[ K]
> .
> .
> .
> .
> Your help would be appreciated
>
> Thanks
>
> Elias Alberto
> University of Derby
> UK
>
>
> --
> Date: Sat, 27 Apr 2013 09:46:00 +0545
> From: pandey.bramha at gmail.com
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] QHA example
>
> Dear Elias,
> First you go into Example directory of QHA. There you find 'Edit_Me' file.
> Edit that file corresponding to your needs.
> Then there is another file 'Run_Me' script and run it. You will find your
> Debye tempearture setting in your Edit_Me file.
> For QHA, you have to only required IFC file as a input that is *.fc
> extension which is obtained by q2r.x utility.
> I hope it will help you.
>
>
> On Sat, Apr 27, 2013 at 12:38 AM, Elias Albert  live.com>wrote:
>
> Dear all,
>
> I am trying to compute some thermodynamic properties on a system I am
> working on as well as the Debye temperature. I have looked at the examples
> (Al, Si,...) in the QHA folder; however I got confused about what the
> inputs should be for both the thermodynamic properties and the Debye
> temperature computation.
>
> (1) Can anyone please tell me explicitly what the inputs should be? I have
> already done the PHDOS for my system.
>
> (2) what executable should I use for both? is it the fqha.x?
>
> Thank you in advance
>
> Elias Alberto
> University of Derby
> UK
>
>
>
> _

[Pw_forum] Not converging scf calculation

[Bramha Pandey]

Dear Park,
In Your structure some S and Mn atoms are overlapp to each other. After
setting right atomic position verify the structure with xcrysden and  chech
your convergence. If still it fluctuate provide some small seamiring
(degauss=0.001) for convergence purpose.


On Sun, Apr 28, 2013 at 3:28 PM, somayeh fotohi wrote:

> Dear Ker
> do you check your struture by xcrysden? and is the structure correct when
> repeat in direction x,y,z?
>
> Best Regards
> somayeh fotoohi
>
>*From:* Ker Park 
> *To:* "pw_forum at pwscf.org" 
> *Sent:* Sunday, April 28, 2013 2:01 AM
> *Subject:* [Pw_forum] Not converging scf calculation
>
> Hello all,
>
> I am doing scf calculation for bulk MoS2, but it never reaches convergence.
> I tried up to 300 Ry for 'ecut' though, the total energies were around 250
> Ry and fluctuated randomly (energies were even positive). I am copying my '
> scf.in' file below. Please generously provide any suggestions. The
> crystal structure is Hexagonal structure with a basis of 6 atoms (I think).
> I checked a lot of times, but my structure setup could be wrong. I am also
> copying the addresses where the crystal structure is shown. Please let me
> know if my structure could be simpler.
>
> Many thanks,
> Kerr
>
> http://www.drilube.co.jp/english/product/molybdenum.html
>
> http://nsfafresh.org/wiki/index.php?title=MoS2
>
> http://www.machinerylubrication.com/Read/861/solid-film-lubricants
>
>
>
> --
>  !MoS2 scf.in
>  &control
> calculation='scf'
> restart_mode='from_scratch',
> !pseudo_dir='directory where pseudopotentials are stored/',
> !outdir='directory where large files are written/'
> pseudo_dir='../../pseudo',
> outdir='./output100'
> prefix='PH',
>  /
>  &system
> ibrav=4, celldm(1)=5.9715, celldm(3)=3.8905,
> nat=6, ntyp=2, ecutwfc =300
>  /
>  &electrons
> conv_thr =  1.0d-8
> mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Mo  95.94Mo.pw-mt_fhi.UPF
>  S   32.065   S.pw-mt_fhi.UPF
> ATOMIC_POSITIONS alat
>  Mo 0  0  0
>  S  2.9858 1.7238 2.9971
>  S  0  0  8.6190
>  Mo 2.9858 1.7238 11.6161
>  S  0  0  14.6133
>  S  1.5800 0.9122 20.2352
> K_POINTS automatic
>  4 4 4 0 0 0
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] core dumped error 139

[Bramha Pandey]

Hi Anik,
You can try which is given in
http://qe-forge.org/pipermail/pw_forum/2013-April/101479.html link.
See what happened. it is the same error what i was getting some days ago
and Dear Prof. Paolo has given the solution which has worked for me.


On Sat, Apr 27, 2013 at 8:53 PM, Anik Shrivastava <
anikshrivastava05 at gmail.com> wrote:

> Hi
>
> Whenever I try to run some problem some examples gives the error shown
> below, i have tried with increased ecutrho and ecutwfc suggested by one of
> this forum member and i also saw some old same question but i didn't get
> desired answer, i also tried by some linux command like ulimit -u etc, but
> didn't get solution can anyone suggest pakka solution,
>
> /home/metal/Desktop/QE/espresso-4.3.2/examples/example02 : starting
>
>
>  This example shows how to use pw.x and ph.x to calculate phonon
>
>
>  frequencies at Gamma and X for Si and C in the diamond structure and
>
>
>  for fcc-Ni.
>
>
>
> executables directory: /home/metal/Desktop/QE/espresso-4.3.2/bin
>
>
>  pseudo directory: /home/metal/Desktop/QE/espresso-4.3.2/pseudo
>
>
>  temporary directory: /home/metal/tmp
>
>
>  checking that needed directories and files exist... done
>
>
> running pw.x as: /home/metal/Desktop/QE/espresso-4.3.2/bin/pw.x
>
>
>  running ph.x as: /home/metal/Desktop/QE/espresso-4.3.2/bin/ph.x
>
>
> cleaning /home/metal/tmp... done
>
>
>  running the scf calculation for Si...
>
>
>  Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
>
> Backtrace for this error:
>
>
> #0 0xB6B91C8B
>
> #1 0xB6B922DC
>
> #2 0xB77CB3FF
>
> #3 0xB6DC9106
>
> #4 0xB6C96A3B
>
> #5 0xB6C9984B
>
> #6 0xB6C99DB2
>
> #7 0xB6C9984B
>
> #8 0xB6D3BE45
>
> #9 0x81D14F8 in __fft_scalar_MOD_cfft3d at fft_scalar.f90:1353
>
> #10 0x81CEE8F in invfft_x_ at fft_interfaces.f90:154
>
> #11 0x8101105 in atomic_rho_ at atomic_rho.f90:150
>
> #12 0x809258F in potinit_ at potinit.f90:123
>
> #13 0x8060145 in init_run_ at init_run.f90:99
>
> #14 0x804AE54 in pwscf at pwscf.f90:139
>
> Segmentation fault (core dumped)
>
> Error condition encountered during test: exit status = 139
>
>
> Aborting
>
>
> Thanks in advance
>
>
> Anik shrivastava
> Senior Research Fellow
> Naval Materials Research Lab,DRDO
> Mumbai-400085
> India
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] QHA example

[Bramha Pandey]

Dear Elias,
First you go into Example directory of QHA. There you find 'Edit_Me' file.
Edit that file corresponding to your needs.
Then there is another file 'Run_Me' script and run it. You will find your
Debye tempearture setting in your Edit_Me file.
For QHA, you have to only required IFC file as a input that is *.fc
extension which is obtained by q2r.x utility.
I hope it will help you.


On Sat, Apr 27, 2013 at 12:38 AM, Elias Albert wrote:

> Dear all,
>
> I am trying to compute some thermodynamic properties on a system I am
> working on as well as the Debye temperature. I have looked at the examples
> (Al, Si,...) in the QHA folder; however I got confused about what the
> inputs should be for both the thermodynamic properties and the Debye
> temperature computation.
>
> (1) Can anyone please tell me explicitly what the inputs should be? I have
> already done the PHDOS for my system.
>
> (2) what executable should I use for both? is it the fqha.x?
>
> Thank you in advance
>
> Elias Alberto
> University of Derby
> UK
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] vc-relax after the cp.x run results validation

[Bramha Pandey]

Dear all developers and Users,
I was doing Car-Parrinello Molecular Dynamics for the optimization of a
structure. For this purpose i compute the ground state wavefunction using
cp.x which gives the convergence achieved for system relaxation keeping
'ions' and 'cell' sections with no dynamics.
Then i put the calculation field 'vc-relax' instead of 'vc-cp' because i
wanted to calculate the optimized structure keeping 'ions' and 'cell'
sections with 'damp' and 'sd' dynamics. i am curious to know whether this
procedure which i was opted is right or not?
As cp.x(vc-relax) has a one k-points(Gamma) so results obtained for cell
parameters of the optimized structure is reliable as obtained from pw.x
(vc-relax) or not?
I am looking forward for your kind attention and help regarding this issue.

-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA
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[Pw_forum] Error in routine core_charge_ftr (1): rgrid not allocated

[Bramha Pandey]

Dear All developers and users.
i was trying to do vc-cp run given in example01 in CPV folder with extra
setting tabps=.true., in &control and by supplying Namelist
&PRESS_AI
abivol=.true.,P_ext=0,pvar=.true.,P_in=0,P_fin=5., in vc-cp calculation.
But i was got the above mentioned error. i was trying to do variable cell
relaxtaion  the system at varying pressure mention in this Namelist
&PRESS_AI.

Your valuable suggestions is required at this problem.

P.S Also i have removed the 'press' variable given in &cell section but
same error i was found. I was using espresso-5.0.2 with GNU compiler.


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Pw_forum Digest, Vol 70, Issue 17

[Bramha Pandey]

Hi,,, Swati, Welcome in this pw forum but you worm welcome by all if you
give your affiliation.
Second you can find lots of materials at espresso site
http://www.quantum-espresso.org/?page_id=42 name as 'Tutorials' and see
what you should do for your research.
Third you have to change the mailing of this thread.


On Thu, Apr 18, 2013 at 6:20 PM, Swati Khatta wrote:

> hi I am new reseacher going to work on the DFT calulations.I have
> installed ubuntu 12.10 (32 bit) on my system .I just to want know which
> version of quantum espresso should I install to my system which is more
> compatible to it.As am also learnt siesta - 3.1 for the study of electronic
> structure and magnetic properties of carbon system but now am shifted to
> quantum Esspresso for the same.Is the code of Quantum espresso is easy to
> learn and my decision of shifting is suitable for my work.I shall be
> thankful for your positive response
>
>
> On Thu, Apr 18, 2013 at 6:00 AM,  wrote:
>
>> Send Pw_forum mailing list submissions to
>> pw_forum at pwscf.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> http://pwscf.org/mailman/listinfo/pw_forum
>> or, via email, send a message with subject or body 'help' to
>> pw_forum-request at pwscf.org
>>
>> You can reach the person managing the list at
>> pw_forum-owner at pwscf.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Pw_forum digest..."
>>
>>
>> Today's Topics:
>>
>>1. charge density in real space (shruti  shukla)
>>2. Re: charge density in real space (Bramha Pandey)
>>3. Re: charge density in real space (Imam Mighfar)
>>4. Re: problem with scf in ruthenium - textbook example
>>   (Kucukbenli Emine)
>>5. Re: Two vacuum energies with dipole correction (Ali KACHMAR)
>>6. Re: Two vacuum energies with dipole correction (Paolo Giannozzi)
>>7. How to construct the Coulomb potential using the ld1.x? (Wei Zhou)
>>8. frequency analysis for transition state (Rui Li)
>>9. Installation error (Shyam Khambholja)
>>
>>
>> --
>>
>> Message: 1
>> Date: 17 Apr 2013 10:13:46 -
>> From: "shruti  shukla" 
>> Subject: [Pw_forum] charge density in real space
>> To: 
>> Message-ID: <20130417101346.28381.qmail at f5mail-224-147.rediffmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear Axel,
>>
>> Thanks for instant reply. can you please give the link.
>> -- next part --
>> An HTML attachment was scrubbed...
>> URL:
>> http://pwscf.org/pipermail/pw_forum/attachments/20130417/bb611f49/attachment-0001.html
>>
>> --
>>
>> Message: 2
>> Date: Wed, 17 Apr 2013 16:05:45 +0545
>> From: Bramha Pandey 
>> Subject: Re: [Pw_forum] charge density in real space
>> To: PWSCF Forum 
>> Message-ID:
>> > Qv7ancEusTiZcVeQ60vDG-Wkg at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> PW forum itself is a good link to find out the answers or closer to the
>> matters.
>> Please search in it as Prof. Axel has said before.
>> Can you please give your affiliation in this forum.
>>
>>
>> On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla
>> wrote:
>>
>> > Dear Axel,
>> >
>> > Thanks for instant reply. can you please give the link.
>> >
>> > <
>> http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm
>>  at Middle
>> ?>
>> > Get your own *FREE* website and domain with business email solutions,
>> click
>> > here<
>> http://track.rediff.com/click?url=___http://hosting.rediff.com/rediffmailpro/business-email?sc_cid=sig___&cmp=sig&lnk=sig&nsrv1=host
>> >
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Thanks and Regards
>> Bramha Prasad Pandey
>> Indian School of Mines(ISM)
>> Dhanbad, INDIA.
>> -- next part --
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>> ---

[Pw_forum] charge density in real space

[Bramha Pandey]

PW forum itself is a good link to find out the answers or closer to the
matters.
Please search in it as Prof. Axel has said before.
Can you please give your affiliation in this forum.


On Wed, Apr 17, 2013 at 3:58 PM, shruti shukla
wrote:

> Dear Axel,
>
> Thanks for instant reply. can you please give the link.
>
>   at Middle?>
> Get your own *FREE* website and domain with business email solutions, click
> here
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

Dear Paolo Sir,
i have used the internal FFTW (removing all FFTW3 library etc) and compile
it now it is working without giving above error.
i have also downloaded ifort (l_fcompxe_2013.3.163) compiler which contains
MKL library.
But due to my bad luck, i am not able to linked it with my configure file.
The installed directory of ifort is /opt/intel/composer_xe_2013.3.163/.
i have also seek the help of intel linker helper site but unable to solve
my linking problem.
Dear sir if you have some suggestion, please help me.


On Mon, Apr 8, 2013 at 9:40 PM, Bramha Pandey wrote:

> Dear Paolo,
> I will try with your settings but it will take some time for me because i
> have no MKL library.
> so after getting it, i will let you know whether it is working or not in
> my case.
> Thank you very mush for your kind help.
>
>
>
> On Mon, Apr 8, 2013 at 4:06 PM, Paolo Giannozzi  uniud.it>wrote:
>
>> On Sun, 2013-04-07 at 19:46 +0545, Bramha Pandey wrote:
>>
>> > I am using external FFTW v.3 (-D__FFTW3 in make.sys) and FFT_LIBS
>> > =  -lfftw3
>>
>> I cannot reproduce it with the FFTW interface of the MKL
>> library. It might depend upon you fftw3 library.
>>
>> P.
>>
>> --
>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

Dear Paolo,
I will try with your settings but it will take some time for me because i
have no MKL library.
so after getting it, i will let you know whether it is working or not in my
case.
Thank you very mush for your kind help.



On Mon, Apr 8, 2013 at 4:06 PM, Paolo Giannozzi wrote:

> On Sun, 2013-04-07 at 19:46 +0545, Bramha Pandey wrote:
>
> > I am using external FFTW v.3 (-D__FFTW3 in make.sys) and FFT_LIBS
> > =  -lfftw3
>
> I cannot reproduce it with the FFTW interface of the MKL
> library. It might depend upon you fftw3 library.
>
> P.
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

Thanks Prof. Paolo first of all for your reply.
I am also checking the config.log file and find that >>>>>

configure:8022: gfortran -o conftest -g -O2   conftest.f  >&5
/tmp/ccaS2fBm.o: In function `MAIN__':
/home/bramha/espresso-5.0.2/conftest.f:2: undefined reference to
`dfftw_execute_dft_'
collect2: error: ld returned 1 exit status
configure:8022: $? = 1
configure: failed program was:
|   program main
|   call dfftw_execute_dft
|   end
configure:8022: gfortran -o conftest -g -O2   conftest.f -lfftw3 -lm  >&5
configure:8022: $? = 0
configure:8039: result: -lfftw3

I am using external FFTW v.3 (-D__FFTW3 in make.sys) and FFT_LIBS   =
-lfftw3

Then Sir please let me know how can i get rid of from this error.
Thanks in advanced for your help.

On Sun, Apr 7, 2013 at 7:16 PM, Paolo Giannozzi wrote:

> Now it is starting to resemble to a decent bug report.
> Which FFT have you loaded? internal FFTW v.2 (-D__FFTW
> in make.sys)? external FFTW v.3 (-D__FFTW3 in make.sys)?
> in the latter case, which library?
>
> P.
>
> On Sun, 2013-04-07 at 08:55 +0545, Bramha Pandey wrote:
> > Dear All,
> >
> > As suggested by Prof. Paulatto, i have drop the nrXX flag and made my
> > input as  given below for the vc-relax at external pres=0. But again i
> > am trapped by the above mention error 'fft_scalar_MOD_cfft3d at
> > fft_scalar.f90:1218'.
> >
> > My Input is,
> >  &control
> >  calculation = 'vc-relax'
> > restart_mode='from_scratch',
> > prefix='lis',
> > tstress = .true.
> > tprnfor = .true.
> > pseudo_dir = '/home/bramha/espresso-5.0.2/pseudo/',
> > outdir='/home/bramha/tempo1/'
> >  /
> >  &system
> > ibrav=  4,  nat=  4, celldm(1) =5.97, celldm(3) =2.664,
> > ntyp= 2,
> >ecutwfc = 65,
> > ecutrho= 720,
> >  /
> >  &electrons
> > mixing_beta = 0.7
> > conv_thr =  1.0d-9
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > /
> >   &CELL
> >cell_dynamics = 'bfgs'
> >press = 0 ,cell_factor=3.2
> > /
> > ATOMIC_SPECIES
> > B  10.81  B.pz-n-rrkjus_psl.0.1.UPF
> >  N   14.01  N.pz-n-rrkjus_psl.0.1.UPF
> >
> > ATOMIC_POSITIONS crystal
> >  B 0.  0. 0. 0 0 1
> >  B 0.  0. 0.5000 0 0 1
> >  N 0.  0. 0. 0 0 1
> >  N 0.  0. 0.5000 0 0 1
> > K_POINTS automatic
> >   1 1 1 1 1 1
> >
> >
> > The last part of output is given as
> > convergence has been achieved in  24 iterations
> >
> >  Forces acting on atoms (Ry/au):
> >
> >  atom1 type  1   force =-0.0477   -0.00024529
> > 0.
> >  atom2 type  1   force =-0.00021005   -0.00012678
> > 0.
> >  atom3 type  2   force = 0.05750.00024472
> > 0.
> >  atom4 type  2   force = 0.000209060.00012735
> > 0.
> >
> >  Total force = 0.00 Total SCF correction =
> > 0.00
> >
> >
> >  entering subroutine stress ...
> >
> >   total   stress  (Ry/bohr**3)   (kbar) P=
> > 0.07
> >   -0.0077   0.0001   0. -0.11  0.00
> > 0.00
> >0.0001  -0.0076   0.  0.00 -0.11
> > 0.00
> >0.   0.   0.0300  0.00  0.00
> > 0.44
> >
> >
> >  bfgs converged in  28 scf cycles and  26 bfgs steps
> >  (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> >
> >  End of BFGS Geometry Optimization
> >
> >  Final enthalpy = -53.3474819042 Ry
> > Begin final coordinates
> >  new unit-cell volume =226.74105 a.u.^3 (33.59956 Ang^3 )
> >
> > CELL_PARAMETERS (alat=  5.9700)
> >0.795207008   0.04344   0.0
> >   -0.397599742   0.688671648   0.0
> >0.0   0.0   1.945868093
> >
> > ATOMIC_POSITIONS (crystal)
> > B0.0   0.0   0.00   0   1
> > B0.0   0.0   0.50   0   1
> > N0.0   0.0   0.00   0   1
> > N0.0   0.0   0.50   0   1
> > End final coordinates
> >
> >
> >
> >  A final scf calculation at the relaxed structure.
> >  The G-vectors are recalculated for th

[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

so-5.0.2/pseudo/N.pz-n-rrkjus_psl.0.1.UPF
 MD5 check sum: c1732f0762dc395df9a12597a43685d9
 Pseudo is Ultrasoft + core correction, Zval =  5.0
 Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
 Using radial grid of 1085 points,  4 beta functions with:
l(1) =   0
l(2) =   0
l(3) =   1
l(4) =   1
 Q(r) pseudized with 0 coefficients


 atomic species   valencemass pseudopotential
B  3.0010.81000  B( 1.00)
N  5.0014.01000  N( 1.00)

  2 Sym. Ops. (no inversion) found
  (note:  2 additional sym.ops. were found but ignored
   their fractional translations are incommensurate with FFT grid)


   Cartesian axes

 site n. atom  positions (alat units)
 1   B   tau(   1) = (   0.000   0.000   0.000
)
 2   B   tau(   2) = (   0.000   0.000   0.9729340
)
 3   N   tau(   3) = (   0.025   0.4590700   0.000
)
 4   N   tau(   4) = (   0.3975650   0.2295372   0.9729340
)

 number of k points= 3
   cart. coord. in units 2pi/alat
k(1) = (  -0.6287611  -1.0890462  -0.2569547), wk =   0.667
k(2) = (   0.6287730  -1.0890531   0.2569547), wk =   0.667
k(3) = (  -1.2575342   0.069  -0.2569547), wk =   0.667

 Dense  grid:73953 G-vectors FFT dimensions: (  45,  45, 100)

 Smooth grid:16043 G-vectors FFT dimensions: (  25,  25,  60)

 Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.24 Mb (   2000,8)
NL pseudopotentials 0.98 Mb (   2000,   32)
Each V/rho on FFT grid  3.09 Mb ( 202500)
Each G-vector array 0.56 Mb (  73953)
G-vector shells 0.14 Mb (  18794)
 Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.98 Mb (   2000,   32)
Each subspace H/S matrix0.02 Mb (  32,  32)
Each  matrix  0.00 Mb ( 32,8)
Arrays for rho mixing  24.72 Mb ( 202500,   8)

 Check: negative/imaginary core charge=   -0.090.00

 Initial potential from superposition of free atoms

 starting charge   15.99951, renormalised to   16.0
 Starting wfc are   16 randomized atomic wfcs

 Writing output data file lis.save

 total cpu time spent up to now is 8636.0 secs

 per-process dynamical memory:33.8 Mb

 Self-consistent Calculation

 iteration #  1 ecut=65.00 Ry beta=0.70
after above line no statement is printed and at terminal it shows the above
error.
Please help me in this regard. I shall be highly obliged for your kind
attention.


On Sat, Apr 6, 2013 at 6:10 PM, Bramha Pandey wrote:

> Dear Prof. Paulatto Sir, Thanks for your prompt response.
> As i have tried to increased the ecutrho=1020 (approx 16 times larger) and
> run with nrXX and nr1sXX as above setting it is working. But If i was
> trying to do calculation without nrXX at ecutrho=1020, same error occurred.
> That's why i have used the nrXX with doubt of such hard grid value and so
> high ecutrho :((
>
>
> On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
>> On 04/06/2013 08:01 AM, Bramha Pandey wrote:
>> > ecutwfc = 65,
>> > ecutrho= 720,
>> > nr1=120, nr2=120, nr3=120,  >>>>firstly i have taken it 80x80x80
>> > nr1s=100, nr2s=100, nr3s=100,  >>>  and 40x40x40 but same error
>>
>> Dear Bramha,
>> why are you setting the nrXX parameters by hand? Normally they are
>> determined by ecutwfc and ecutrho; it is not necessary to specify them
>> unless you are missing some symmetry operation, and even then only as
>> little as possible.
>> The values yuou are (were) setting are 3 (2) times larger than the
>> default..
>>
>> Does the code work properly if you let nrXX alone?
>>
>> best
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Universit? Paris 6
>> phone: +33 (0)1 44275 084 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

Dear Prof. Paulatto Sir, Thanks for your prompt response.
As i have tried to increased the ecutrho=1020 (approx 16 times larger) and
run with nrXX and nr1sXX as above setting it is working. But If i was
trying to do calculation without nrXX at ecutrho=1020, same error occurred.
That's why i have used the nrXX with doubt of such hard grid value and so
high ecutrho :((


On Sat, Apr 6, 2013 at 3:50 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 04/06/2013 08:01 AM, Bramha Pandey wrote:
> > ecutwfc = 65,
> > ecutrho= 720,
> > nr1=120, nr2=120, nr3=120,  >>>>firstly i have taken it 80x80x80
> > nr1s=100, nr2s=100, nr3s=100,  >>>  and 40x40x40 but same error
>
> Dear Bramha,
> why are you setting the nrXX parameters by hand? Normally they are
> determined by ecutwfc and ecutrho; it is not necessary to specify them
> unless you are missing some symmetry operation, and even then only as
> little as possible.
> The values yuou are (were) setting are 3 (2) times larger than the
> default..
>
> Does the code work properly if you let nrXX alone?
>
> best
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax

[Bramha Pandey]

Dear All developers and users,
I am using epsresso-5.0.2 with gcc version 4.7.2. I was running the
vc-relax calculation for given bellow input file  and got the following
errors.
Backtrace for this error:
#0  0xB7482C8B
#1  0xB74832DC
#2  0xB77643FF
#3  0xB768F220
#4  0xB758692F
#5  0xB758555B
#6  0xB758550B
#7  0xB758ADB2
#8  0xB758A84B
#9  0xB758ADB2
#10  0xB758A84B
#11  0xB762CE6B
#12  0x8207E6A in __fft_scalar_MOD_cfft3d at fft_scalar.f90:1218
#13  0x8205BEF in fwfft_x_ at fft_interfaces.f90:308
#14  0x819C667 in interpolate_ at interpolate.f90:75
#15  0x80E207E in sum_band_ at sum_band.f90:150
#16  0x804B925 in electrons_ at electrons.f90:289
#17  0x804A394 in pwscf at pwscf.f90:103

Input file...
&CONTROL
   calculation =   "vc-relax"   ,
   restart_mode = 'from_scratch' ,
   outdir='$TMP_DIR/' ,
   pseudo_dir = '$PSEUDO_DIR' ,
tstress = .true. ,
   tprnfor = .true. ,
 etot_conv_thr = 1.0E-5  ,
   forc_conv_thr = 1.0D-4 ,

 /
 &system
ibrav=  0,  nat=  2, celldm(1) =6.7698,
ntyp= 2,
ecutwfc = 65,
ecutrho= 720,
nr1=120, nr2=120, nr3=120,  firstly i have taken it 80x80x80
nr1s=100, nr2s=100, nr3s=100,  >>>  and 40x40x40 but same error
 /
 &electrons
mixing_beta = 0.7
conv_thr =  1.0d-9
 /
&IONS
upscale =100.D0,
pot_extrapolation='second_order',
ion_dynamics='bfgs',

/
  &CELL
   cell_dynamics = 'bfgs' ,
   press = 0.00 ,

 /
CELL_PARAMETERS
 -0.50   0.00   0.50
  0.00   0.50   0.50
 -0.50   0.50   0.00
ATOMIC_SPECIES
B  10.81  B.pz-n-rrkjus_psl.0.1.UPF
 N   14.01  N.pz-n-rrkjus_psl.0.1.UPF

ATOMIC_POSITIONS alat
 B 0.00  0.00 0.00
 N 0.25   0.25  0.25
K_POINTS automatic
  1 1 1 1 1 1  this value for fast calculation.

I am looking forward for your kind attention in this regards.
-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] problem with bands.x

[Bramha Pandey]

You may be try with incresing the ecut cuoff  value in your input file, it
may be around 18Ry and incresed it upto approx 35  Ry, if it works then see
the reason for that increased value of this ecut cutoff.


On Thu, Apr 4, 2013 at 3:49 PM, Krishna chaitanya <
krishnachaitanya.gunturu at gmail.com> wrote:

> Dear Prof.  Paolo Giannozzi
>
> My sincere apologies for the incomplete details about my issue. I am using
> PWSCF version 5.0 compiled with intel fortran 12.1.6 version, gfortran
> 4.7.2 and mpich 3.0.2 environment.
>
> When I am trying to do band structure calculation according to webpage  *
> http://people.sissa.it/~degironc/QE-Tutorial/examples_pwscf_ex.tgz *I am
> getting the following error for silicon case.
>
> *Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.*
> *
> *
> *Backtrace for this error:*
> *#0  0x2B8949244F27*
> *#1  0x2B89492454F4*
> *#2  0x3D036302CF*
> *#3  0x2B894A53B270*
> *#4  0x2B894825748C*
> *#5  0x2B89473DC47D*
> *#6  0x411782 in cgracsc_ at cgracsc.f90:67*
> *#7  0x4084D8 in punch_band_ at bands.f90:331*
> *#8  0x40951E in do_bands at bands.f90:112*
> *
> *
> *[1]+  Segmentation fault  ../bin/bands.x < bands.in > bands.out*
>
> Moreover nothing is written in bands.out and bands.dat files. I hope with
> this information I will get solution for the above error.
>
>
>
> On Wed, Apr 3, 2013 at 6:49 PM, Paolo Giannozzi  uniud.it>wrote:
>
>> On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote:
>>
>> > Please suggest me how to solve this problem.
>>
>> please see page http://www.quantum-espresso.org/?page_id=26
>> section "Reporting Bugs". There is no way anybody can suggest
>> anything without a clear explanation of which exact operations
>> have been done, on which version of the code, etc. etc.
>>
>> P.
>>
>> --
>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With Best Regards
>
> Dr. G. Krishna Chaitanya
> Assistant Professor
> School of Chemical Sciences
> SRTM University
> Nanded-431 606
> India.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Problem in QHA calculation

[Bramha Pandey]

you could try with non zero value of starting temperature i.e T=0.1K or 1K,
then see what happened.


On Thu, Apr 4, 2013 at 4:39 PM, zafar rasheed wrote:

> Dear paolo
>
> Actually I want to calculate thermal properties of ZnO by introducing
> sulphur in zinc-blende phase (Using eight atoms with ibrav = 1).
>
> First I performs 1. scf calculation then 2. phonon calculation and produce
> ZnO1S.fc file then 3. This ZnO1S.fc file use in QHA code and run this QHA
> code. The ZnO1S.QHA.out file shows the following results.
>
>
>
> # Zero vibration energy:  0.0293277437  (Ry/cell)
> # Phonon DOS norm  : 24.011082  ! 3N for check purpose, N
> number of atoms in the unit cell
> # T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N
> modes), S in R
> # C_v or S in   J/(mol K): multiply  by 8.314
> # C_v or S in cal/(mol K): multiply  by 1.985
> #
> #   T E_internalF_vibration  Specific heat
> (C_v)   Entropy
>
> 
> 0.00   NaNNaN
> NaN   NaN
> 5.00  0.0300793317   NaN
> 0.2788638477   NaN
>10.00  0.0300935651   NaN
> 0.6381682839   NaN
>15.00  0.0301210193   NaN
> 1.1172445355   NaN
>20.00  0.0301656302   NaN
> 1.7181841655   NaN
>25.00  0.0302306777   NaN
> 2.3983538147   NaN
>30.00  0.0303177635   NaN
> 3.1017242975   NaN
>35.00  0.0304269434   NaN
> 3.7890528211   NaN
>40.00  0.0305573582   NaN
> 4.4409710005   NaN
>45.00  0.0307077649   NaN
> 5.0514603287   NaN
>50.00  0.0308768600   NaN
> 5.6219140746   NaN
>55.00  0.0310634489   NaN
> 6.1573325722   NaN
>60.00  0.0312665211   NaN
> 6.6640406791   NaN
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] too many bands are not converged

[Bramha Pandey]

Dear Noori,
Please try to search at forum Archive before asking. It will surely help
you to get rid of from this coming error because it was asked many times in
this forum and see the documentation of FAQ for QE.

On Fri, Mar 8, 2013 at 9:44 AM, Banafshe Noori  wrote:

> Dear all
> I have encountered with this error in relaxation of nanotubes.
> please guide me.
>
>  from c_bands : error # 1
>  too many bands are not converged.
>
>
>  the file of relax.inp is:
>
> &CONTROL
>title = 10.0cnt ,
>  calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
>   outdir = '/home//tmp' ,
>   pseudo_dir = '/home//espresso-4.3.2/pseudo/' ,
>   prefix = cnt10
>nstep = 1000
>forc_conv_thr = 1.0d-5
>  tstress = .true. ,
>  tprnfor = .true.
>verbosity = 'high'
>  /
>  &SYSTEM
>ibrav = 4,
>celldm(1) = 45,
>celldm(3) = 0.1788941,
>  nat = 40,
> ntyp = 1,
>  ecutwfc = 50 ,
>  occupations = 'smearing' ,
>  degauss = 0.05 ,
> smearing = 'methfessel-paxton' ,
>  /
>  &ELECTRONS
>   conv_thr = 1.0d-12
>  /
>  &IONS
>ion_dynamics='bfgs'
>  /
> ATOMIC_SPECIES
> C   12.01078  C.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
> C3.927796042  -0.0   0.708057193
> C3.735609040   1.213758318   1.421947256
> C3.177835277   2.308778546   0.708050258
> C2.308774878   3.177668118   1.421952069
> C1.213765191   3.735351406   0.708056121
> C   -0.0   3.927607724   1.421941004
> C   -1.213765191   3.735351406   0.708056121
> C   -2.308774878   3.177668118   1.421952069
> C   -3.177835277   2.308778546   0.708050258
> C   -3.735609040   1.213758318   1.421947256
> C   -3.927796042   0.0   0.708057193
> C   -3.735609040  -1.213758318   1.421947256
> C   -3.177835277  -2.308778546   0.708050258
> C   -2.308774878  -3.177668118   1.421952069
> C   -1.213765191  -3.735351406   0.708056121
> C0.0  -3.927607724   1.421941004
> C1.213765191  -3.735351406   0.708056121
> C2.308774878  -3.177668118   1.421952069
> C3.177835277  -2.308778546   0.708050258
> C3.735609040  -1.213758318   1.421947256
> C3.735609040  -1.213758318  -1.421947256
> C3.177835277  -2.308778546  -0.708050258
> C2.308774878  -3.177668118  -1.421952069
> C1.213765191  -3.735351406  -0.708056121
> C0.0  -3.927607724  -1.421941004
> C   -1.213765191  -3.735351406  -0.708056121
> C   -2.308774878  -3.177668118  -1.421952069
> C   -3.177835277  -2.308778546  -0.708050258
> C   -3.735609040  -1.213758318  -1.421947256
> C   -3.927796042   0.0  -0.708057193
> C   -3.735609040   1.213758318  -1.421947256
> C   -3.177835277   2.308778546  -0.708050258
> C   -2.308774878   3.177668118  -1.421952069
> C   -1.213765191   3.735351406  -0.708056121
> C   -0.0   3.927607724  -1.421941004
> C1.213765191   3.735351406  -0.708056121
> C2.308774878   3.177668118  -1.421952069
> C3.177835277   2.308778546  -0.708050258
> C3.735609040   1.213758318  -1.421947256
> C3.927796042   0.0  -0.708057193
> K_POINTS automatic
>   1 1 7   1 1 1
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Changing nr3

[Bramha Pandey]

On Sat, Mar 2, 2013 at 4:01 PM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> wrote:

> For instance, if I try the following input file :
>  &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='si',
> pseudo_dir = '/home/vardha/pseud',
> outdir='/home/vardha/scr/'
> nstep = 2000,
> tprnfor=.true.
> tstress=.true.
> etot_conv_thr = 1.0d-8,
> forc_conv_thr = 1.0d-4
> dt = 60.0
>  /
>  &system
> ibrav=  2, celldm(1) = 10.35, nat=  2, ntyp= 1,
> ecutwfc= 20.0,
> ecutrho=80.0,
> nr3 = 28
>
nr1, nr2 and nr3 are a three-dimensional FFT mesh and used all at a time.
if you are not much interested in nr1 and nr2 put its default as 24 24 and
set nr3=28.
i.e
nr1=24, nr2=24, nr3=28 ,

> !occupations='smearing', smearing='marzari-vanderbilt',degauss=0.03
>  /
>  &electrons
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr =  1.0d-10
> electron_maxstep = 300
>  /
> ATOMIC_SPECIES
>  Si  1.0 Si.pbe-NC_YK.UPF
> ATOMIC_POSITIONS {crystal}
> Si   0.0   0.0   0.0
> Si   0.25000   0.25000   0.25
> K_POINTS {AUTOMATIC}
> 6 6 6 1 1 1
>
>
>
> I get the following in the output (24 instead of the 28 that I ask for)
>
>  Dense  grid: 3383 G-vectors FFT dimensions: (  24,  24,  24)
>
>  Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 0.03 Mb (429,4)
> NL pseudopotentials 0.05 Mb (429,8)
> Each V/rho on FFT grid  0.21 Mb (  13824)
> Each G-vector array 0.03 Mb (   3383)
> G-vector shells 0.00 Mb ( 75)
>  Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 0.10 Mb (429,   16)
> Each subspace H/S matrix0.00 Mb (  16,  16)
> Each  matrix  0.00 Mb (  8,4)
> Arrays for rho mixing   1.69 Mb (  13824,   8)
>
>
> Thanks and best regards,
> Vardha.
>
>
>
> On Fri, Mar 1, 2013 at 9:17 PM, Paolo Giannozzi  democritos.it>wrote:
>
>> On Fri, 2013-03-01 at 20:18 +0530, Varadharajan Srinivasan wrote:
>> > I am unable to set a value for the FFT grid parameter value nr3 in my
>> > calculations. I am using espresso-5.0.3 (5.0.2 with the patch). The
>> > code seems to ignore my settings given in the input file (in the
>> > &system) section.
>>
>> please provide an example. The simple test I just tried works
>>
>> P.
>> --
>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error in find_mode_sym.f90

[Bramha Pandey]

Dear Prof. Giovanni,
You have made my day. Really your first advice i.e ./configure
--with-internal-blas --with-internal-lapack is help me to get rid of from
above error.
 I am heartily very much thankfull to you with Prof. Andrea.

On Tue, Jan 29, 2013 at 6:14 PM, Giovanni Pizzi wrote:

>  Dear Bramha,
> as Andrea Dal Corso already pointed out, this may be due to
> incompatibilities with the linking to the blas libraries. It appears that
> you are using your system-provided blas and lapack libraries.
>
> As Andrea said, try to reconfigure quantum espresso adding the
> --with-internal-blas --with-internal-lapack
> flags to the ./configure and then recompile everything to see if the
> problem disappears.
>
> In fact, there is a known incompatibility problem between the calling
> convention for functions that return complex values: one is the one used by
> g77/f2c, where in practice the compiler converts such functions to
> subroutines with a further parameter for the return value; gfortran instead
> produces a normal function returning a value (and maybe also ifort?). If
> your system libraries were compiled using g77, and you instead use gfortran
> (or possibly ifort?) your code may crash or produce random results. This
> typically happens with zdotc, which is one the most commonly used
> complex-returning functions in blas+lapack.
>
> For further details see for instance this link:
> http://www.macresearch.org/lapackblas-fortran-106#comment-17071
>
> Otherwise, another trick that you can try if you use gfortran and you
> confirm that this is the problem, is to add the -ff2c flag to all
> compilations with gfortran. But the best probably is to use libraries
> compiled with the same compiler, or at least libraries that are verified to
> work with your compiler (in your case, since it appears that you use ifort,
> you may want to link to the proper intel MKL libraries).
>
> Best,
>
> Giovanni Pizzi
>
>
>
> On 01/29/2013 11:48 AM, Bramha Pandey wrote:
>
> Dear Sir,
> I am sending my make.sys file to you. Due to executable file i have change
> it name make only.
> Please find the attachment.
> I am very grateful for your kind help.
>
> On Tue, Jan 29, 2013 at 2:43 PM, Andrea Dal Corso wrote:
>
>>
>> On Tue, 2013-01-29 at 13:57 +0530, Bramha Pandey wrote:
>> > Dear Prof. Paolo,
>> > Thanks for your kind reply.
>> > As per my search, i got the same error with svn espresso (version
>> > PHONON v.5.0.2 (svn rev. 9881)) and by espresso-5.0.2 (PHONON v.5.0.2
>> > (svn rev. 9392)) to run the examples01 and example02.
>> > By seeing the out put of ph.x only prints
>> > There are   3 irreducible representations
>> >
>> >  Representation 1  2 modes -  To be done
>> >
>> >  Representation 2  2 modes -  To be done
>> >
>> >  Representation 3  2 modes -  To be done
>> >
>> >
>> >
>> >  Alpha used in Ewald sum =   0.7000
>> >  PHONON   : 1.92s CPU 2.35s WALL
>> >
>> >
>> >
>> >  Representation #  1 modes #   1  2
>> >
>> >  Self-consistent Calculation
>> >
>> > after that at terminal the following error messages are appeared.
>> >
>> >  running the scf calculation for Si... done
>> >   running the phonon calculation at Gamma for Si...forrtl: severe
>> > (174): SIGSEGV, segmentation fault occurred
>> > Image  PCRoutineLine
>> > Source
>> > ph.x   08076447  find_mode_sym_new 145
>> > find_mode_sym.f90
>> > ph.x   08151582  set_irr_new_  158
>> > set_irr.f90
>> > ph.x   0813D510  find_irrep_32
>> > find_irrep.f90
>> > ph.x   0807AB66  init_representati 103
>> > init_representations.f90
>> > ph.x   0804E7FF  check_initial_sta 161
>> > check_initial_status.f90
>> > ph.x   0804B531  MAIN__ 91  phonon.f90
>> > ph.x   0804B484  Unknown   Unknown  Unknown
>> > libc.so.6  B68374D3  Unknown   Unknown  Unknown
>> >  done
>> >   running the phonon calculation at X for Si...forrtl: severe (174):
>> > SIGSEGV, segmentation fault occurred
>> >
>> > Stack trace terminated abnormally.
>> > Error condition encountered during test: exit status = 174
>> > Aborting
>> >
>> > As per my knowledge the error is coming at 145 lines in
>>

[Pw_forum] error in find_mode_sym.f90

[Bramha Pandey]

Dear Sir,
I am sending my make.sys file to you. Due to executable file i have change
it name make only.
Please find the attachment.
I am very grateful for your kind help.

On Tue, Jan 29, 2013 at 2:43 PM, Andrea Dal Corso  wrote:

>
> On Tue, 2013-01-29 at 13:57 +0530, Bramha Pandey wrote:
> > Dear Prof. Paolo,
> > Thanks for your kind reply.
> > As per my search, i got the same error with svn espresso (version
> > PHONON v.5.0.2 (svn rev. 9881)) and by espresso-5.0.2 (PHONON v.5.0.2
> > (svn rev. 9392)) to run the examples01 and example02.
> > By seeing the out put of ph.x only prints
> > There are   3 irreducible representations
> >
> >  Representation 1  2 modes -  To be done
> >
> >  Representation 2  2 modes -  To be done
> >
> >  Representation 3  2 modes -  To be done
> >
> >
> >
> >  Alpha used in Ewald sum =   0.7000
> >  PHONON   : 1.92s CPU 2.35s WALL
> >
> >
> >
> >  Representation #  1 modes #   1  2
> >
> >  Self-consistent Calculation
> >
> > after that at terminal the following error messages are appeared.
> >
> >  running the scf calculation for Si... done
> >   running the phonon calculation at Gamma for Si...forrtl: severe
> > (174): SIGSEGV, segmentation fault occurred
> > Image  PCRoutineLine
> > Source
> > ph.x   08076447  find_mode_sym_new 145
> > find_mode_sym.f90
> > ph.x   08151582  set_irr_new_  158
> > set_irr.f90
> > ph.x   0813D510  find_irrep_32
> > find_irrep.f90
> > ph.x   0807AB66  init_representati 103
> > init_representations.f90
> > ph.x   0804E7FF  check_initial_sta 161
> > check_initial_status.f90
> > ph.x   0804B531  MAIN__ 91  phonon.f90
> > ph.x   0804B484  Unknown   Unknown  Unknown
> > libc.so.6  B68374D3  Unknown   Unknown  Unknown
> >  done
> >   running the phonon calculation at X for Si...forrtl: severe (174):
> > SIGSEGV, segmentation fault occurred
> >
> > Stack trace terminated abnormally.
> > Error condition encountered during test: exit status = 174
> > Aborting
> >
> > As per my knowledge the error is coming at 145 lines in
> > 'find_mode_sym.f90 which is DO i=1,dim_rap(igroup).
> > Dear Sir now i am further helpless why this is occured as if i
> > compared with espresso-4.3.2(which runs without any problem) this line
> > is written as DO i=1,dim_rap.
> >
>
> Please provide your make.sys, or try to link with the internal blas and
> lapack libraries. I do not know if this apply to your case, but I have
> seen an error similar to the one that you report due to a problem with
> the blas library. find_mode_sym is just the first routine that uses
> zdotc.
>
> HTH,
>
> Andrea
>
>
>
>
>
> > As Prof. Dal has advised to add the patch given by you but it also
> > doen't help me may be i am not able to patach it correctly. As i
> > patched
> > bramha at bramha-Inspiron-1545:~/espresso-5.0.2$  patch -p1 <
> > "attachment.bin" . this attachment.bin is in my espresso-5.0.2
> > directory.
> >
> > P.S The pw.x calculation is done perfectly. for all the cases.
> >
> > Sorry for such long message.
> > I am looking forward for your kind comments and help.
> >
> > On Mon, Jan 28, 2013 at 2:13 AM, Paolo Giannozzi
> >  wrote:
> > it works for me. If it doesn't work for you, please find out
> > why
> > and report
> >
> > P.
> >
> > On Jan 27, 2013, at 16:41 , Bramha Pandey wrote:
> >
> > > Dear all Developers and users,
> > > I was trying to run example01 in PHonon subdirectory in
> > > espresso-5.0.2 ( PHONON v.5.0.2 (svn rev. 9392))
> > > and got the following error,
> > > running the scf calculation for Si... done
> > >   running the phonon calculation at Gamma for Si...forrtl:
> > severe
> > > (174): SIGSEGV, segmentation fault occurred
> > > Image  PCRoutineLine
> >  Source
> > > ph.x   08076447  find_mode_sym_new 145
> > > find_mode_sym.f90
> > > ph.x   08151582  set_irr_new_  158
> > > set_

[Pw_forum] error in find_mode_sym.f90

[Bramha Pandey]

Dear Prof. Paolo,
Thanks for your kind reply.
As per my search, i got the same error with svn espresso (version PHONON
v.5.0.2 (svn rev. 9881)) and by espresso-5.0.2 (PHONON v.5.0.2 (svn rev.
9392)) to run the examples01 and example02.
By seeing the out put of ph.x only prints
There are   3 irreducible representations

 Representation 1  2 modes -  To be done

 Representation 2  2 modes -  To be done

 Representation 3  2 modes -  To be done



 Alpha used in Ewald sum =   0.7000
 PHONON   : 1.92s CPU 2.35s WALL



 Representation #  1 modes #   1  2

 Self-consistent Calculation

after that at terminal the following error messages are appeared.

 running the scf calculation for Si... done
  running the phonon calculation at Gamma for Si...forrtl: severe (174):
SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
ph.x   08076447  find_mode_sym_new 145
find_mode_sym.f90
ph.x   08151582  set_irr_new_  158  set_irr.f90
ph.x   0813D510  find_irrep_32  find_irrep.f90
ph.x   0807AB66  init_representati 103
init_representations.f90
ph.x   0804E7FF  check_initial_sta 161
check_initial_status.f90
ph.x   0804B531  MAIN__ 91  phonon.f90
ph.x   0804B484  Unknown   Unknown  Unknown
libc.so.6  B68374D3  Unknown   Unknown  Unknown
 done
  running the phonon calculation at X for Si...forrtl: severe (174):
SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
Error condition encountered during test: exit status = 174
Aborting

As per my knowledge the error is coming at 145 lines in 'find_mode_sym.f90
which is DO i=1,dim_rap(igroup).
Dear Sir now i am further helpless why this is occured as if i compared
with espresso-4.3.2(which runs without any problem) this line is written as
DO i=1,dim_rap.

As Prof. Dal has advised to add the patch given by you but it also doen't
help me may be i am not able to patach it correctly. As i patched
bramha at bramha-Inspiron-1545:~/espresso-5.0.2$  patch -p1 < "attachment.bin"
. this attachment.bin is in my espresso-5.0.2 directory.

P.S The pw.x calculation is done perfectly. for all the cases.

Sorry for such long message.
I am looking forward for your kind comments and help.

On Mon, Jan 28, 2013 at 2:13 AM, Paolo Giannozzi wrote:

> it works for me. If it doesn't work for you, please find out why
> and report
>
> P.
>
> On Jan 27, 2013, at 16:41 , Bramha Pandey wrote:
>
> > Dear all Developers and users,
> > I was trying to run example01 in PHonon subdirectory in
> > espresso-5.0.2 ( PHONON v.5.0.2 (svn rev. 9392))
> > and got the following error,
> > running the scf calculation for Si... done
> >   running the phonon calculation at Gamma for Si...forrtl: severe
> > (174): SIGSEGV, segmentation fault occurred
> > Image  PCRoutineLineSource
> > ph.x   08076447  find_mode_sym_new 145
> > find_mode_sym.f90
> > ph.x   08151582  set_irr_new_  158
> > set_irr.f90
> > ph.x   0813D510  find_irrep_32
> > find_irrep.f90
> > ph.x   0807AB66  init_representati 103
> > init_representations.f90
> > ph.x   0804E7FF  check_initial_sta 161
> > check_initial_status.f90
> > ph.x   0804B531  MAIN__ 91  phonon.f90
> > ph.x   0804B484  Unknown   Unknown  Unknown
> > libc.so.6  B68DE4D3  Unknown   Unknown  Unknown
> >  done
> >   running the phonon calculation at X for Si...forrtl: severe
> > (174): SIGSEGV, segmentation fault occurred
> > Error condition encountered during test: exit status = 174
> > Aborting
> > I have compiled espresso-5.0.2 with Intel compiler and gfortran
> > both and the same error was coming.
> > Any type of help is appreciated.
> >
> > P.S. when i was tried to run with espresso-4.3.2 (with gfortran),
> > it was working without any error.
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___

[Pw_forum] error in find_mode_sym.f90

[Bramha Pandey]

Dear Prof. Andrea, First of all thank you for your reply.
i have apply the  given patch but  it wouldn't help.
as i apply
bramha at bramha-Inspiron-1545:~/espresso-5.0.2$ patch -p1 < "attachment.bin"

also from attaching it, i used 'compile' and 'make all' command but shows
the given above error in my previous mail.

On Sun, Jan 27, 2013 at 10:29 PM, Dal Corso Andrea wrote:

> Please apply this patch:
>
> http://qe-forge.org/pipermail/pw_forum/2012-December/100632.html
>
> HTH,
>
> Andrea
>
>
> On Sun, 2013-01-27 at 21:11 +0530, Bramha Pandey wrote:
> > Dear all Developers and users,
> > I was trying to run example01 in PHonon subdirectory in espresso-5.0.2
> > ( PHONON v.5.0.2 (svn rev. 9392))
> > and got the following error,
> > running the scf calculation for Si... done
> >   running the phonon calculation at Gamma for Si...forrtl: severe
> > (174): SIGSEGV, segmentation fault occurred
> > Image  PCRoutineLine
> > Source
> > ph.x   08076447  find_mode_sym_new 145
> > find_mode_sym.f90
> > ph.x   08151582  set_irr_new_  158
> > set_irr.f90
> > ph.x   0813D510  find_irrep_32
> > find_irrep.f90
> > ph.x   0807AB66  init_representati 103
> > init_representations.f90
> > ph.x   0804E7FF  check_initial_sta 161
> > check_initial_status.f90
> > ph.x   0804B531  MAIN__ 91  phonon.f90
> > ph.x   0804B484  Unknown   Unknown  Unknown
> > libc.so.6  B68DE4D3  Unknown   Unknown  Unknown
> >  done
> >   running the phonon calculation at X for Si...forrtl: severe (174):
> > SIGSEGV, segmentation fault occurred
> > Error condition encountered during test: exit status = 174
> > Aborting
> > I have compiled espresso-5.0.2 with Intel compiler and gfortran both
> > and the same error was coming.
> > Any type of help is appreciated.
> >
> > P.S. when i was tried to run with espresso-4.3.2 (with gfortran), it
> > was working without any error.
> > --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error in find_mode_sym.f90

[Bramha Pandey]

Dear all Developers and users,
I was trying to run example01 in PHonon subdirectory in espresso-5.0.2 (
PHONON v.5.0.2 (svn rev. 9392))
and got the following error,
running the scf calculation for Si... done
  running the phonon calculation at Gamma for Si...forrtl: severe (174):
SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
ph.x   08076447  find_mode_sym_new 145
find_mode_sym.f90
ph.x   08151582  set_irr_new_  158  set_irr.f90
ph.x   0813D510  find_irrep_32  find_irrep.f90
ph.x   0807AB66  init_representati 103
init_representations.f90
ph.x   0804E7FF  check_initial_sta 161
check_initial_status.f90
ph.x   0804B531  MAIN__ 91  phonon.f90
ph.x   0804B484  Unknown   Unknown  Unknown
libc.so.6  B68DE4D3  Unknown   Unknown  Unknown
 done
  running the phonon calculation at X for Si...forrtl: severe (174):
SIGSEGV, segmentation fault occurred
Error condition encountered during test: exit status = 174
Aborting
I have compiled espresso-5.0.2 with Intel compiler and gfortran both and
the same error was coming.
Any type of help is appreciated.

P.S. when i was tried to run with espresso-4.3.2 (with gfortran), it was
working without any error.
-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] (no subject)

[Bramha Pandey]

Can you Explain your problem in proper way isteaded of giving such vague
description and with affiliation.

On Sun, Jan 27, 2013 at 12:56 PM, Banafshe Noori wrote:

> Hi
>
> I am using with LDA approximation . the pesduopotential of normconserving
> for carbon is applied.
>
> can i  use a potential of type ultrasoft for a doped element for example
> (Cd).
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] svn espresso - segmentation fault in file set_irr.f90

[Bramha Pandey]

(   1.375   0.375   0.625), wk =   0.000
k(   21) = (   0.375   0.125   0.125), wk =   0.0625000
k(   22) = (   1.375   0.125   0.125), wk =   0.000
k(   23) = (   0.625   0.125   0.125), wk =   0.0625000
k(   24) = (   1.625   0.125   0.125), wk =   0.000
k(   25) = (   0.875   0.125   0.125), wk =   0.0625000
k(   26) = (   1.875   0.125   0.125), wk =   0.000
k(   27) = (   0.375   0.375   0.125), wk =   0.125
k(   28) = (   1.375   0.375   0.125), wk =   0.000
k(   29) = (   0.375   0.625   0.125), wk =   0.125
k(   30) = (   1.375   0.625   0.125), wk =   0.000
k(   31) = (   0.625   0.125   0.375), wk =   0.125
k(   32) = (   1.625   0.125   0.375), wk =   0.000
k(   33) = (   0.375   0.875   0.125), wk =   0.125
k(   34) = (   1.375   0.875   0.125), wk =   0.000
k(   35) = (   0.875   0.125   0.375), wk =   0.125
k(   36) = (   1.875   0.125   0.375), wk =   0.000
k(   37) = (   0.625   0.625   0.125), wk =   0.125
k(   38) = (   1.625   0.625   0.125), wk =   0.000
k(   39) = (   0.625   0.375   0.375), wk =   0.0625000
k(   40) = (   1.625   0.375   0.375), wk =   0.000

 PseudoPot. # 1 for Si read from file:
 /home/bramha/espresso/pseudo/Si.pz-vbc.UPF
 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
 Pseudo is Norm-conserving, Zval =  4.0
 Generated by new atomic code, or converted to UPF format
 Using radial grid of  431 points,  2 beta functions with:
l(1) =   0
l(2) =   1


 Atomic displacements:
 There are   3 irreducible representations

 Representation 1  2 modes -  To be done

 Representation 2  2 modes -  To be done

 Representation 3  2 modes -  To be done



 Alpha used in Ewald sum =   0.7000
 PHONON   : 2.32s CPU 2.43s WALL



 Representation #  1 modes #   1  2

 Self-consistent Calculation

On Fri, Jan 4, 2013 at 11:09 PM, Paolo Giannozzi wrote:

>
> On Dec 31, 2012, at 15:39 , Bramha Pandey wrote:
>
> > Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735).
>
> funny: the latest revision is 9400 or so, are you 300 revisions ahead?
>
> > Please Show me the ray of hope to tackle with this problem
>
> not sure it is a ray of hope or not, but it works for me.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] svn espresso - segmentation fault in file set_irr.f90

[Bramha Pandey]

Dear All Developers and Users,
 when i am trying to run the ph.x code it was giving the following error:::
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
ph.x   0806AC10  find_mode_sym_125
find_mode_sym.f90
ph.x   080A48AB  set_irr_  210  set_irr.f90
ph.x   0806F82D  init_representati  91
init_representations.f90
ph.x   0804E82C  check_initial_sta 156
check_initial_status.f90
ph.x   0804B531  MAIN__ 90  phonon.f90
ph.x   0804B484  Unknown   Unknown  Unknown
libc.so.6  B68B74D3  Unknown   Unknown  Unknown


when i was searched at forum, find that it is a bug
http://www.democritos.it/pipermail/pw_forum/2011-June/020746.html
told by Dear Prof. *Andrea.*
Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735). I am
wondered whether it is fixed or it is coming due to some problem in input.
i am giving my input file.
&CONTROL
calculation='scf',
tstress=.t.,tprnfor=.t.,
outdir='$TMPDIR/',
pseudo_dir='$pseudo/'
/
&SYSTEM
ibrav=2,
celldm(1)=$alat,
nat=  2, ntyp= 2,
ecutwfc=50.0, nosym=.true.,
ecutrho=450
/
&ELECTRONS
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr =  1.0d-10
/
ATOMIC_SPECIES
 Mg  24.3050  Mg.pz-bhs.UPF
 O   15.9994  O.pz-mt.UPF
ATOMIC_POSITIONS {crystal}
Mg 0.0 0.0 0.0
O  0.5 0.0 0.0
K_POINTS {automatic}
4 4 4 0 0 0
EOF

$BINDIR/ph.x  >>ph.out08

[Pw_forum] Pseudo directory error

[Bramha Pandey]

Thanks Dear Axel and Ari for your elaborate explanation about non
commercial and free software. But we can see easiness compilation of all
packages which is included in espresso and there may be existing some
problem with gfortron which like me users can not check and correct where
the problem is existing. for example QHA package in
espresso is compiled only by ifort.
On Mon, Dec 31, 2012 at 12:16 AM, Ari P Seitsonen wrote:

>
> Dear Branha Pandey,
>
>   Axel managed to write the same things that I was planning to state as
> well - I know that one can download it without paying any money, but one
> has to accept the license agreements, and most scientists do not fulfill
> them. I'm also taking this as an academic "obligation": Since most of us
> indeed prefer free software, it would be better to use the "free" variant -
> in this case 'gcc'/'gfortran' - and help its developers improve its quality
> by reporting the remaining bugs to them. In this case the problem is
> probably already solved in the never versions of 'gfortran' though.
>
> Greetings and All the Best in 2013!,
>
>
>apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
> -=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Sun, 30 Dec 2012, Bramha Pandey wrote:
>
>  Dear Ari,
>> you can downloaded ifortron for non-commercial purposes without any
>> restriction with license agreement.
>>
>> On Sun, Dec 30, 2012 at 11:35 PM, Ari P Seitsonen > >
>> wrote:
>>
>>   Dear Deepika,
>>
>> Newer versions of 'gfortran' should also work I believe. The
>>   license agreements of the Intel compiler are quite restrictive -
>>   well I guess most of the people either do not know or actively
>>   ignore them.
>>
>>   #> gfortran -v
>>
>>   shows you which version you have installed on your machine.
>>
>>   Greetings and Good Luck,
>>
>>  apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
>> -=*=-=*=-=*=-=*
>>   =-
>> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi /
>>   http://www.iki.fi/~apsi/
>> Physikalisch-Chemisches Institut der Universitaet Zuerich
>> Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>>
>


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Pseudo directory error

[Bramha Pandey]

Dear Ari,
you can downloaded ifortron for non-commercial purposes without any
restriction with license agreement.

On Sun, Dec 30, 2012 at 11:35 PM, Ari P Seitsonen wrote:

>
> Dear Deepika,
>
>   Newer versions of 'gfortran' should also work I believe. The license
> agreements of the Intel compiler are quite restrictive - well I guess most
> of the people either do not know or actively ignore them.
>
> #> gfortran -v
>
> shows you which version you have installed on your machine.
>
> Greetings and Good Luck,
>
>
>apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
> -=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Sun, 30 Dec 2012, deepika goyal wrote:
>
>  Thanks for the nice comments.. yes we are  using gfortran compiler,now
>> this
>> seems the only option is to use ifort -03 compiler. I will try for this
>> and
>> let you know..
>> I will be in touch with this forum as I am very new to this field.. I'll
>> always need your help...
>>
>> Greetings
>> Deepika
>>
>> On Sun, Dec 30, 2012 at 11:12 PM, Bramha Pandey 
>> wrote:
>>   As few days ago..i was getting the same like error and adviced
>>   of some Prof. is that to upgrade the compiler.
>>   basicaly i guess you are using gfortron but use upgraded one.
>>   other is that download the ifort -03 noncomercial compiler from
>>   intel site and then configure and make all by this ifort.
>>   As this is a long process keep in touch with this forun and
>>   firstly searched the mailinf list.."this is also the part of
>>   Ph.D and research."
>>
>>   On Sun, Dec 30, 2012 at 11:06 PM, deepika goyal
>>wrote:
>> this is espresso-5.0.2.
>>
>> On Sun, Dec 30, 2012 at 11:03 PM, Bramha Pandey
>>  wrote:
>>   Dear Deepika,
>>   you can search at forun and got lots of
>>   posts at this error.
>>   this error is due to many reasons as you
>>   are using old version of code or buggy
>>   compiler all those things.
>>   which version you are using..  svn or
>>   espresso-5.0.1 or like.
>>
>>   On Sun, Dec 30, 2012 at 10:54 PM, Ari P
>>   Seitsonen 
>>   wrote:
>>
>> Dear Deepika,
>>
>>   Like you see, the
>> directory is already wrong
>> at this stage:
>>
>> #   pseudo directory:
>>  /pseudo
>>
>> It should be what you
>> defined in the file
>> 'environment_variables',
>> PSEUDO_DIR=/home/bramha/**espresso/pseudo
>> Are you sure that you source
>> (= the ".
>> environment_variable"
>> line in 'run_example') the
>> correct file?
>>
>> Greetings,
>>
>>apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
>> -=*=-=*=-=*=-=*
>> =-
>>   Ari P Seitsonen /
>> Ari.P.Seitsonen at iki.fi /
>> http://www.iki.fi/~apsi/
>>   Physikalisch-Chemisches
>> Institut der Universitaet
>> Zuerich
>>   Tel: +41 44 63 54 497  /
>>  Mobile: +41 79 71 90 935
>>
>>
>> On Sun, 30 Dec 2012, deepika
>> goyal wrote:
>>
>>   Hello Sir,
>>  I have checked the environmental
>>   variable file and the path for the
>>   PESUDO_DIR is also correctly defined. In
>>   FAQ, I found no thread relating
>>   this error. I tried with EXPORT
>>   HTTP_PROXY=http://username:**password/ in
>>   .bashrc file. but nothing is working.
>>
>>   Error message:
>>
>

[Pw_forum] Pseudo directory error

[Bramha Pandey]

As few days ago..i was getting the same like error and adviced of some
Prof. is that to upgrade the compiler.
basicaly i guess you are using gfortron but use upgraded one.
other is that download the ifort -03 noncomercial compiler from intel site
and then configure and make all by this ifort.
As this is a long process keep in touch with this forun and firstly
searched the mailinf list.."this is also the part of Ph.D and research."

On Sun, Dec 30, 2012 at 11:06 PM, deepika goyal
wrote:

> this is espresso-5.0.2.
>
>
> On Sun, Dec 30, 2012 at 11:03 PM, Bramha Pandey  gmail.com>wrote:
>
>> Dear Deepika,
>> you can search at forun and got lots of posts at this error.
>> this error is due to many reasons as you are using old version of code or
>> buggy compiler all those things.
>> which version you are using..  svn or espresso-5.0.1 or like.
>>
>>
>> On Sun, Dec 30, 2012 at 10:54 PM, Ari P Seitsonen > > wrote:
>>
>>>
>>> Dear Deepika,
>>>
>>>   Like you see, the directory is already wrong at this stage:
>>>
>>> #   pseudo directory:  /pseudo
>>>
>>> It should be what you defined in the file 'environment_variables',
>>> PSEUDO_DIR=/home/bramha/**espresso/pseudo
>>> Are you sure that you source (= the ". environment_variable" line
>>> in 'run_example') the correct file?
>>>
>>> Greetings,
>>>
>>>
>>>apsi
>>>
>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
>>> -=*=-=*=-=*=-=*=-
>>>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>>>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>>>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>>>
>>>
>>> On Sun, 30 Dec 2012, deepika goyal wrote:
>>>
>>>  Hello Sir,
>>>>I have checked the environmental variable file and the path for the
>>>> PESUDO_DIR is also correctly defined. In FAQ, I found no thread relating
>>>> this error. I tried with EXPORT HTTP_PROXY=http://username:**
>>>> password/ in
>>>> .bashrc file. but nothing is working.
>>>>
>>>> Error message:
>>>>
>>>> physics at intranet:~/espresso/**espresso/PW/examples/**example01$
>>>> ./run_example
>>>>
>>>> /home/physics/espresso/**espresso/PW/examples/example01 : starting
>>>>
>>>> This example shows how to use pw.x to calculate the total energy and
>>>> the band structure of four simple systems: Si, Al, Cu, Ni.
>>>>
>>>>   executables directory: /bin
>>>>   pseudo directory:  /pseudo
>>>>   temporary directory:   /home/physics/tmp
>>>>   checking that needed directories and files exist...
>>>> ERROR: /pseudo not existent or not a directory
>>>> Aborting
>>>> physics at intranet:~/espresso/**espresso/PW/examples/**example01$
>>>>
>>>> If possible can we do it using Team Viewer as I am very new to Linux
>>>> environment.
>>>>
>>>> Thanks and regards
>>>>
>>>> DeepikaResearch Scholar
>>>> Department of Physics
>>>> Indian Institute of Technology
>>>> Ropar, 140001
>>>> Punjab
>>>>
>>>>
>>>>
>>>> On Sun, Dec 30, 2012 at 10:19 PM, Ari P Seitsonen <
>>>> Ari.P.Seitsonen at iki.fi>
>>>> wrote:
>>>>
>>>>   Dear Deepika,
>>>>
>>>> Clearly the variable 'pseudo_dir' in your input is
>>>>   errorneuous, probably there is a problem with an environmental
>>>>   variable that you use but it is not defined?
>>>>
>>>> Otherwise it would be more useful to provide more information
>>>>   about what you did, your script/input files; but this is
>>>>   practically an FAQ, more a question about the usage of
>>>>   unix/linux scripts than Q-E itself.
>>>>
>>>>   Good Luck!,
>>>>
>>>>  apsi
>>>>
>>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
>>>> -=*=-=*=-=*=-=*
>>>>   =-
>>>> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi /
>>>>   http://www.iki.fi/~apsi/
>>>> Physikalisch-Chemisches Institut der Universitaet Zuerich
>>>> Tel: 

[Pw_forum] Pseudo directory error

[Bramha Pandey]

Dear Deepika,
you can search at forun and got lots of posts at this error.
this error is due to many reasons as you are using old version of code or
buggy compiler all those things.
which version you are using..  svn or espresso-5.0.1 or like.

On Sun, Dec 30, 2012 at 10:54 PM, Ari P Seitsonen wrote:

>
> Dear Deepika,
>
>   Like you see, the directory is already wrong at this stage:
>
> #   pseudo directory:  /pseudo
>
> It should be what you defined in the file 'environment_variables',
> PSEUDO_DIR=/home/bramha/**espresso/pseudo
> Are you sure that you source (= the ". environment_variable" line in
> 'run_example') the correct file?
>
> Greetings,
>
>
>apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
> -=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Sun, 30 Dec 2012, deepika goyal wrote:
>
>  Hello Sir,
>>I have checked the environmental variable file and the path for the
>> PESUDO_DIR is also correctly defined. In FAQ, I found no thread relating
>> this error. I tried with EXPORT HTTP_PROXY=http://username:**password/ in
>> .bashrc file. but nothing is working.
>>
>> Error message:
>>
>> physics at intranet:~/espresso/**espresso/PW/examples/**example01$
>> ./run_example
>>
>> /home/physics/espresso/**espresso/PW/examples/example01 : starting
>>
>> This example shows how to use pw.x to calculate the total energy and
>> the band structure of four simple systems: Si, Al, Cu, Ni.
>>
>>   executables directory: /bin
>>   pseudo directory:  /pseudo
>>   temporary directory:   /home/physics/tmp
>>   checking that needed directories and files exist...
>> ERROR: /pseudo not existent or not a directory
>> Aborting
>> physics at intranet:~/espresso/**espresso/PW/examples/**example01$
>>
>> If possible can we do it using Team Viewer as I am very new to Linux
>> environment.
>>
>> Thanks and regards
>>
>> DeepikaResearch Scholar
>> Department of Physics
>> Indian Institute of Technology
>> Ropar, 140001
>> Punjab
>>
>>
>>
>> On Sun, Dec 30, 2012 at 10:19 PM, Ari P Seitsonen > >
>> wrote:
>>
>>   Dear Deepika,
>>
>> Clearly the variable 'pseudo_dir' in your input is
>>   errorneuous, probably there is a problem with an environmental
>>   variable that you use but it is not defined?
>>
>> Otherwise it would be more useful to provide more information
>>   about what you did, your script/input files; but this is
>>   practically an FAQ, more a question about the usage of
>>   unix/linux scripts than Q-E itself.
>>
>>   Good Luck!,
>>
>>  apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
>> -=*=-=*=-=*=-=*
>>   =-
>> Ari P Seitsonen / Ari.P.Seitsonen at iki.fi /
>>   http://www.iki.fi/~apsi/
>> Physikalisch-Chemisches Institut der Universitaet Zuerich
>> Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>>
>>
>>   On Sun, 30 Dec 2012, deepika goyal wrote:
>>
>>   Hello,
>> I have started working on Quantum Espresso, while
>>   installation process I
>>   have successfully tested the PW and CPV modules as given
>>   in User's guide for
>>   Quantum Espresso but the example files while running shows
>>   the error message
>>
>>   ERROR: /pseudo not existent or not a directory
>>   Aborting
>>
>>   Thanks and Regards
>>
>>   --
>> DeepikaResearch Scholar
>> Department of Physics
>> Indian Institute of Technology
>> Ropar, 140001
>> Punjab
>>
>>
>> __**_
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/**listinfo/pw_forum
>>
>>
>>
>>
>> --
>> DeepikaResearch Scholar
>> Department of Physics
>> Indian Institute of Technology
>> Ropar, 140001
>> Punjab
>>
>>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Pseudo directory error

[Bramha Pandey]

On Sun, Dec 30, 2012 at 10:40 PM, deepika goyal
wrote:

> Hello Sir,
>
>I have checked the environmental variable file and the path for the
> PESUDO_DIR is also correctly defined.
>
Can you please give your path what you have given?

> In FAQ, I found no thread relating this error. I tried with EXPORT
> HTTP_PROXY=http://username:password/  in .bashrc
> file. but nothing is working.
>
> Error message:
>
> physics at intranet:~/espresso/espresso/PW/examples/example01$ ./run_example
>
> /home/physics/espresso/espresso/PW/examples/example01 : starting
>
> This example shows how to use pw.x to calculate the total energy and
> the band structure of four simple systems: Si, Al, Cu, Ni.
>
>   executables directory: /bin
>   pseudo directory:  /pseudo
>
it seems you are given here a current directory. see this folder exist or
not where you have given this into your envirnment. if it is not there make
a folder for this and then try.

>   temporary directory:   /home/physics/tmp
>   checking that needed directories and files exist...
> ERROR: /pseudo not existent or not a directory
> Aborting
> physics at intranet:~/espresso/espresso/PW/examples/example01$
>
> If possible can we do it using Team Viewer as I am very new to Linux
> environment.
>
> Thanks and regards
>
> Deepika
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Ropar, 140001
> Punjab
>
>
>
> On Sun, Dec 30, 2012 at 10:19 PM, Ari P Seitsonen  iki.fi>wrote:
>
>>
>> Dear Deepika,
>>
>>   Clearly the variable 'pseudo_dir' in your input is errorneuous,
>> probably there is a problem with an environmental variable that you use but
>> it is not defined?
>>
>>   Otherwise it would be more useful to provide more information about
>> what you did, your script/input files; but this is practically an FAQ, more
>> a question about the usage of unix/linux scripts than Q-E itself.
>>
>> Good Luck!,
>>
>>apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
>> -=*=-=*=-=*=-=*=-
>>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>>
>>
>>
>> On Sun, 30 Dec 2012, deepika goyal wrote:
>>
>>  Hello,
>>>   I have started working on Quantum Espresso, while installation process
>>> I
>>> have successfully tested the PW and CPV modules as given in User's guide
>>> for
>>> Quantum Espresso but the example files while running shows the
>>> error message
>>>
>>> ERROR: /pseudo not existent or not a directory
>>> Aborting
>>>
>>> Thanks and Regards
>>>
>>> --
>>> DeepikaResearch Scholar
>>>
>>> Department of Physics
>>> Indian Institute of Technology
>>> Ropar, 140001
>>> Punjab
>>>
>>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Deepika
> Research Scholar
> Department of Physics
> Indian Institute of Technology
> Ropar, 140001
> Punjab
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Pseudo directory error

[Bramha Pandey]

In espresso directory, there is a environment_variables file edit the
PREFIX=`cd ../../.. ; pwd`
BIN_DIR=/home/bramha/espresso/bin
PSEUDO_DIR=/home/bramha/espresso/pseudo
>> you have to make it as where you are putting your whole PP's
NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/

# Beware: everything in $TMP_DIR will be destroyed !
TMP_DIR=/home/bramha/tmp
Bellow this nothing you suppose to edit.

On Sun, Dec 30, 2012 at 10:19 PM, Ari P Seitsonen wrote:

>
> Dear Deepika,
>
>   Clearly the variable 'pseudo_dir' in your input is errorneuous, probably
> there is a problem with an environmental variable that you use but it is
> not defined?
>
>   Otherwise it would be more useful to provide more information about what
> you did, your script/input files; but this is practically an FAQ, more a
> question about the usage of unix/linux scripts than Q-E itself.
>
> Good Luck!,
>
>apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=***=-=*=-=*=-=*=-=*=-=*=-=*=-=*=**
> -=*=-=*=-=*=-=*=-
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
>
> On Sun, 30 Dec 2012, deepika goyal wrote:
>
>  Hello,
>>   I have started working on Quantum Espresso, while installation process I
>> have successfully tested the PW and CPV modules as given in User's guide
>> for
>> Quantum Espresso but the example files while running shows the
>> error message
>>
>> ERROR: /pseudo not existent or not a directory
>> Aborting
>>
>> Thanks and Regards
>>
>> --
>> DeepikaResearch Scholar
>>
>> Department of Physics
>> Indian Institute of Technology
>> Ropar, 140001
>> Punjab
>>
>>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] FW: Error in routine cdiaghg (81): S matrix not positive definite

[Bramha Pandey]

On Sun, Dec 30, 2012 at 8:27 PM, vijaya subramanian wrote:

>
>
> --
> From: vijaya65 at hotmail.com
> To: pw_users at pwscf.org
> Subject: Error in routine cdiaghg (81): S matrix not positive definite
> Date: Mon, 31 Dec 2012 04:24:43 +
>
> Hi
> I am trying to run a relaxation calculation on a polymer crystal and get
> the following error message:
>
>  Program PWSCF v.5.0.1 starts on 30Dec2012 at 10:30:12
>
>  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/quote.php
>
>  Serial version
>
>  Current dimensions of program PWSCF are:
>  Max number of different atomic species (ntypx) = 10
>  Max number of k-points (npk) =  4
>  Max angular momentum in pseudopotentials (lmaxx) =  3
>  Waiting for input...
>  Reading input from standard input
>  Found symmetry operation: I + ( -0.5000 -0.5000  0.)
>  This is a supercell, fractional translations are disabled
>
>  G-vector sticks info
>  
>  sticks:   dense  smooth PW G-vecs:dense   smooth  PW
>  Sum3587191359763877248874339
>
>
>
>  bravais-lattice index =0
>  lattice parameter (alat)  =  16.2138  a.u.
>  unit-cell volume  = 727.7673 (a.u.)^3
>  number of atoms/cell  =   24
>  number of atomic types=3
>  number of electrons   =96.00
>  number of Kohn-Sham states=   48
>  kinetic-energy cutoff =  40.  Ry
>  charge density cutoff = 300.  Ry
>  convergence threshold =  1.0E-05
>  mixing beta   =   0.9000
>  number of iterations used =8  plain mixing
>  Exchange-correlation  =  SLA  PW   PBE  PBE ( 1 4 3 4 0)
>  EXX-fraction  =0.00
>  nstep =   50
>
>
>  celldm(1)=   0.00  celldm(2)=   0.00  celldm(3)=   0.00
>  celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00
>
>  crystal axes: (cart. coord. in units of alat)
>a(1) = (   1.00   0.00   0.00 )
>a(2) = (   0.00   0.572259   0.00 )
>a(3) = (   0.00   0.00   0.298363 )
>
>  reciprocal axes: (cart. coord. in units 2 pi/alat)
>b(1) = (  1.00  0.00  0.00 )
>b(2) = (  0.00  1.747459  0.00 )
>b(3) = (  0.00  0.00  3.351621 )
>
>
>  PseudoPot. # 1 for C  read from file:
>  /home/vijaya/espresso-5.0.1/pseudo/C.pbe-van_ak.UPF
>  MD5 check sum: 208ba58bdb8fe35738797ed1568e775a
>  Pseudo is Ultrasoft, Zval =  4.0
>  Generated by new atomic code, or converted to UPF format
>  Using radial grid of  721 points,  4 beta functions with:
> l(1) =   0
> l(2) =   0
> l(3) =   1
> l(4) =   1
>  Q(r) pseudized with  8 coefficients,  rinner =0.800   0.800
> 0.800
>
>
>  PseudoPot. # 2 for F  read from file:
>  /home/vijaya/espresso-5.0.1/pseudo/F.pbe-n-van.UPF
>  MD5 check sum: 5af8ef079e3593d0ade90c3850d63ba5
>  Pseudo is Ultrasoft + core correction, Zval =  7.0
>  Generated by new atomic code, or converted to UPF format
>  Using radial grid of  799 points,  6 beta functions with:
> l(1) =   0
> l(2) =   0
> l(3) =   0
> l(4) =   1
> l(5) =   1
> l(6) =   1
>  Q(r) pseudized with  6 coefficients,  rinner =1.200   1.200
> 1.200
>
>
>  PseudoPot. # 3 for H  read from file:
>  /home/vijaya/espresso-5.0.1/pseudo/H.pbe-van_ak.UPF
>  MD5 check sum: 077eb6d537518a38cb46c6de387227b7
>  Pseudo is Ultrasoft, Zval =  1.0
>  Generated by new atomic code, or converted to UPF format
>  Using radial grid of  615 points,  1 beta functions with:
> l(1) =   0
>  Q(r) pseudized with  8 coefficients,  rinner =0.800
>
>  atomic species   valencemass pseudopotential
> C  4.0012.01100 C ( 1.00)
> F  7.0018.99800 F ( 1.00)
> H  1.00 1.00794 H ( 1.00)
>
>   2 Sym. Ops. (no inversion) found
>
>
>
>Cartesian axes
>
>  site n. atom  positions (alat units)
>  1   C   tau(   1) = (   0.000   0.000
> 0.000  )
>  2   C   tau(   2) = (   0.000   0.0995737
> 0.1491846  )
>  3   C   tau

[Pw_forum] forrtl: severe (174): SIGSEGV, segmentation fault occurred in stress calculation in DFT+U calcualtion

[Bramha Pandey]

Dear Developers and Users,
I got the following error when i was tried to run scf calcualtion using
DFT+U method.
When i set tstress=.true., this error is coming.
but when set tstress=.false., scf or relax run is done perfectly also if
tstress=.true, and lda_plus_u = .false., calculation is done with computing
the stress.
i have searched it at forum
http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html, where
Dear Prof. Paolo has suggested many reasons to occurred this error but this
error is something others which i am facing.
i have seen the stress_hub.f90 at line 388, but not able to figure out the
problem
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
pw.x   082C23EB  dprojdepsilon_k_  388  stres_hub.f90
pw.x   082BEEF2  stres_hub_196  stres_hub.f90
pw.x   08149122  stress_   109  stress.f90
pw.x   0804B85B  MAIN__132  pwscf.f90
pw.x   0804B5A4  Unknown   Unknown  Unknown
libc.so.6  B68854D3  Unknown   Unknown  Unknown
Please help me in this regards. thanks in advanced for your attention.
-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error in reading namelist

[Bramha Pandey]

On Thu, Dec 27, 2012 at 9:04 PM, Mahdi Faghih nasiri
wrote:

> Dear all,
> I am trying to run an ph calculation but the code complains:
>
>  %%
>  from phq_readin : error #19
>  reading inputph namelist
>  %%
>
> I have checked input file but could not find anything wrong.:
>
>  /
>  &inputph
>   tr2_ph=1.0d-14,
>   ldisp=.true.,
>   nq1=4, nq2=4, nq3=1
>   amass(1)= 12.0107 ,
>   amass(2)= 12.0107 ,
>   amass(3)= 12.0107 ,
>   amass(4)= 12.0107 ,
>   amass(5)= 12.0107 ,
>   amass(6)= 12.0107 ,
>   amass(7)= 12.0107 ,
>   amass(8)= 12.0107 ,
>   amass(9)= 12.0107 ,
>   amass(10)= 12.0107 ,
>   amass(11)= 12.0107 ,
>   amass(12)= 12.0107 ,
>   outdir='/root/Desktop/QE/out/1',
>
you may try with  outdir='/root/Desktop/QE/out/xx', xx instead of 1.

>   fildyn='1.dyn',
>
also remove this 1

>  /
>
>
>
> Mahdi Faghih nasiri
> MSC,
> Guilan University,
> Rasht, Iran.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Wishing a Merry Christmas

[Bramha Pandey]

Dear My All Eminent Professor of Quantum-Espresso,
My Heartily wishes to you and yours Family in advanced not to be wanted a
late wisher
to my Dear All developers and Users at this Holy session.


   <>

<<>

<<<>>>

>>>

<<<(^ :: ^)>>>


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Error to run PWCOND examples

[Bramha Pandey]

Dear All Developers and Users;
Please your kind attention is required to get rid of from "running pwcond.x
to calculate the complex bands of Al...forrtl: severe (174): SIGSEGV,
segmentation fault occurred"  error.

> I am trying to run the examples directory provided in PWCOND which gives
> the following error in all three given example01, example02 and example03
> in svn version.
> running pwcond.x to calculate the complex bands of Al...forrtl: severe
> (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLine
> Source
> pwcond.x   08062C04  gramsh_48  gramsh.f90
> pwcond.x   08077039  local_1_  276  local.f90
> pwcond.x   08073F98  local_ 74  local.f90
> pwcond.x   0805DE17  do_cond_  493  do_cond.f90
> pwcond.x   08058056  MAIN__ 22  condmain.f90
> pwcond.x   0804B354  Unknown   Unknown  Unknown
> libc.so.6  B68754D3  Unknown   Unknown  Unknown
> Error condition encountered during test: exit status = 174
> Aborting
>
> This is coming in pwcond.x part but unable to figure out to fixed this
> error.
> Please your help is heartily appreciated in any form.
>
>
>


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Pw_forum Digest, Vol 66, Issue 43

[Bramha Pandey]

On Wed, Dec 19, 2012 at 9:32 PM, pari shok  wrote:

> Dear Leyla,
>
Dear Pari,
Please SEE the proper name before addressing . Here Prof.  Layla not
'Leyla'...please keep in mind always to post in this forum.

> Thank you for your answer.
> The problem I am facing right now is that I already have all the scf
> results (calculated by a remote machine, without using
> "wf_collect=.true."); I do not have access to that remote machine for
> further calculations (I have the related files, though), but I need to
> do some post-processing simulations with PC which its processors is by
> far less than the remote machine that I had used for scf calculations
> (again, without using "wf_collect=.true.").
> My question was whether there would be any tricks to use the initial
> files from scf calculations for further post-processing simulations.
> Thanks a lot again.
> P Shok
>
>
> On Wed, Dec 19, 2012 at 5:00 AM,   wrote:
> > Send Pw_forum mailing list submissions to
> > pw_forum at pwscf.org
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > http://pwscf.org/mailman/listinfo/pw_forum
> > or, via email, send a message with subject or body 'help' to
> > pw_forum-request at pwscf.org
> >
> > You can reach the person managing the list at
> > pw_forum-owner at pwscf.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Pw_forum digest..."
> >
> >
> > Today's Topics:
> >
> >1. Re: image parallelization and electric fields (Layla Martin-Samos)
> >2. Re: the problem of running with different (Layla Martin-Samos)
> >3. Re: questions about computing the third order coupling tensor
> >   implemented by d3.x code (Lorenzo Paulatto)
> >4. Re: bandgap calculation of insulators with direct gap
> >   (Paolo Giannozzi)
> >5. Re: bandgap calculation of insulators with direct gap
> >   (Giuseppe Mattioli)
> >6. Re: bandgap calculation of insulators with direct gap
> >   (Paolo Giannozzi)
> >
> >
> > --
> >
> > Message: 1
> > Date: Wed, 19 Dec 2012 09:19:45 +0100
> > From: Layla Martin-Samos 
> > Subject: Re: [Pw_forum] image parallelization and electric fields
> > To: PWSCF Forum 
> > Message-ID:
> >  O2kc+5yjkp-5rQVa3_eqieCA5dfyg at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > DEar David, it is not parallized!
> >
> > cheers
> >
> > Layla
> >
> > 2012/12/19 David Strubbe 
> >
> >> Dear QE developers,
> >>
> >> I am wondering whether a calculation done with image parallelization
> that
> >> has epsil=.true. will split up the electric field calculations among the
> >> processors, or if that is only done for the atomic displacements. I
> didn't
> >> see a mention of this in the documentation. My impression from the
> output
> >> when using -nimage is that it is not parallelized, but I wanted to
> check.
> >>
> >> Thanks,
> >> David Strubbe
> >> MIT
> >>
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> > -- next part --
> > An HTML attachment was scrubbed...
> > URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20121219/358296ec/attachment-0001.html
> >
> > --
> >
> > Message: 2
> > Date: Wed, 19 Dec 2012 09:23:40 +0100
> > From: Layla Martin-Samos 
> > Subject: Re: [Pw_forum] the problem of running with different
> > To: PWSCF Forum 
> > Message-ID:
> >  2cKvQMiVvEg at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > DEar pari, youi should make the calculation with wf_collect=.true., first
> > of all, in control namelist. This will collect all the G-components of
> the
> > wave functions in a file. However, this are binaries so you should
> control
> > if the two computers have "compatible" binaries (littel endian, big
> endian).
> >
> > cheers
> >
> > Layla
> >
> > 2012/12/19 pari shok 
> >
> >> Dear All,
> >> I have a question about doing the simulations with different
> >> processors/cores.
> >> I need to do the post-processing calculations with a pc that its
> >> number of processors are by far less than the number of nodes of the
> >> remote machine which had been initially used for the scf calculations.
> >> I was wondering whether there is a trick for it.
> >> I appreciate your help.
> >> P Shok
> >> ___
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> > -- next part --
> > An HTML attachment was scrubbed...
> > URL:
> http://pwscf.org/pipermail/pw_forum/attachments/20121219/1f9b3f92/attachment-0001.html
> >
> > --
> >
> > Message: 3
> > Date: Wed, 19 Dec 2012 10:17:37 +0100
> > From: Lorenzo Paulatto 
> > Subject: Re: [Pw_forum] questions abou

[Pw_forum] phonon calculation

[Bramha Pandey]

On Wed, Dec 19, 2012 at 4:30 PM, farouk boutaiba wrote:

>
>
>
> Dear all,
>
> I try to calculate phonon for LiAu compound with QE 4.3.1.
>
> The input file are:
> -
>  &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='LiAu',
> tprnfor = .true.,
> tstress =.true.,
> pseudo_dir = '/root/espresso-4.3.1/pseudo/',
> outdir='/home/lpmf/tmp/'
>
> Here i can see your out directory which is not same as given in &inputph.

>  /
>  &system
> ibrav=  2, celldm(1) =11.97, nat=  4, ntyp= 2,
> lspinorb=.true.,
> noncolin=.true.,
> starting_magnetization=0.0,
> occupations='smearing',
> degauss=0.02,
> smearing='mp',
> ecutwfc =80.0,
> ecutrho =240.0,
>  /
>  &electrons
> mixing_beta = 0.7,
> conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Li
>   6.941  Li.pz-mt_fhi.upf
>  Au  196.96  Au.pz-mt_fhi.upf
> ATOMIC_POSITIONS
>  Li 0.00 0.00 0.00
>  Au 0.25 0.25 0.25
>  Au 0.50 0.50 0.50
>  Li 0.75 0.75 0.75
> K_POINTS AUTOMATIC
> 4 4 4 1 1 1
> ---
> and:
>
> phonons of AlAs
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='LiAu',
>   ldisp=.true.,
>   nq1=4, nq2=4, nq3=4
>   amass(1)=06.941,
>   amass(2)=196.96,
>   outdir='/root/tmp/',
>
> ?

>   fildyn='LiAu.dyn',
>  /
> -
> For the first q-point it works, but for the last 5 q-points, i get the 
> following error message:
>
> %
> from davcio : error #   21
> error while writing to file
> %
> stopping
>
> Can someone help
>  me?
>
> Everyone can help you except you can give your proper affiliation.

> Sincerely,
>
> BOUTAIBA Farouk
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Error to run PWCOND examples

[Bramha Pandey]

Dear All,
I am trying to run the examples directory provided in PWCOND which gives
the following error in all three given example01, example02 and example03
in svn version.
running pwcond.x to calculate the complex bands of Al...forrtl: severe
(174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
pwcond.x   08062C04  gramsh_48  gramsh.f90
pwcond.x   08077039  local_1_  276  local.f90
pwcond.x   08073F98  local_ 74  local.f90
pwcond.x   0805DE17  do_cond_  493  do_cond.f90
pwcond.x   08058056  MAIN__ 22  condmain.f90
pwcond.x   0804B354  Unknown   Unknown  Unknown
libc.so.6  B68754D3  Unknown   Unknown  Unknown
Error condition encountered during test: exit status = 174
Aborting

This is coming in pwcond.x part but unable to figure out to fixed this
error.
Please your help is heartily appreciated in any form.

-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear All my eminent Prof. Lorenzo, Prof. Paolo, Prof. Layla and Prof. Emine
With your great help, my problem is solved from svn installation to run of
uspp in cp.x code.
It is seems that cp.x code(even all codes) is working very fine in in svn
version.
I am heartily soluted all my dear Prof. once again...:)
Thank you very much.

On Thu, Dec 13, 2012 at 3:04 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On 13 December 2012 10:20, Bramha Pandey  wrote:
>
>> when i was giving svn checkout 
>> http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1
>> or 5.0.2 it is giving that svn: URL '
>> http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1' doesn't exist
>>
>
> Just do *exactly* as it says on the web page:
> svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso
>
> bests
>
>
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear prof. Layla
Thank you very much for your reply.
Actualy exactly i have downloaded same link which you have provide me. it
is configure succesfuly but when i was tried for 'make all', it was giving
the following error and Prof. Paolo has suggested me to update the version
so here due to my confusion to up-gradation of the code.:(.
>>>>>>>
> electrons.f90(840): error #6404: This name does not have a type,
> and must have an explicit type.   [TWO_FERMI_ENERGIES]

update yor version. This error and another one have just been fixed

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>>>>>
so what should i do to overcome this error?
I shall be highly obliged to you for your kind help.

On Thu, Dec 13, 2012 at 2:56 PM, Layla Martin-Samos
wrote:

> DEar Bramha, for downloading the svn version of espresso you have to type
> EXACTLY this command:
>
> svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso
>
>
> cheers
>
> Layla
>
> 2012/12/13 Bramha Pandey 
>
>> Dear Prof. Paolo,
>> Thank you.
>> But Sir here i am wondered that i was trying
>> http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo to get
>>
>> svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso
>> download and compile it so how can i get the latest version of espresso?
>>
>> when i was giving svn checkout 
>> http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1
>> or 5.0.2 it is giving that svn: URL '
>> http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1' doesn't exist.
>>
>>
>> On Thu, Dec 13, 2012 at 12:55 PM, Paolo Giannozzi > > wrote:
>>
>>>
>>> On Dec 13, 2012, at 4:28 , Bramha Pandey wrote:
>>>
>>> > electrons.f90(840): error #6404: This name does not have a type,
>>> > and must have an explicit type.   [TWO_FERMI_ENERGIES]
>>>
>>> update yor version. This error and another one have just been fixed
>>>
>>> P.
>>> ---
>>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Thanks and Regards
>> Bramha Prasad Pandey
>> Indian School of Mines(ISM)
>> Dhanbad, INDIA.
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear Prof. Paolo,
Thank you.
But Sir here i am wondered that i was trying
http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo to get

svn checkout http://qeforge.qe-forge.org/svn/q-e/trunk/espresso  download
and compile it so how can i get the latest version of espresso?

when i was giving svn checkout
http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1
or 5.0.2 it is giving that svn: URL '
http://qeforge.qe-forge.org/svn/q-e/trunk/espresso-5.0.1' doesn't exist.


On Thu, Dec 13, 2012 at 12:55 PM, Paolo Giannozzi wrote:

>
> On Dec 13, 2012, at 4:28 , Bramha Pandey wrote:
>
> > electrons.f90(840): error #6404: This name does not have a type,
> > and must have an explicit type.   [TWO_FERMI_ENERGIES]
>
> update yor version. This error and another one have just been fixed
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear Emine,
Thanks for your help.
But when i am installing the following error is coming. I am installing
with ifort-Fortran Compiler XE 13.0.

electrons.f90(840): error #6404: This name does not have a type, and must
have an explicit type.   [TWO_FERMI_ENERGIES]
  IF (two_fermi_energies.and.lgauss) bfield(3)=0.5D0*(ef_up-ef_dw)
--^
electrons.f90(840): error #6404: This name does not have a type, and must
have an explicit type.   [EF_UP]
  IF (two_fermi_energies.and.lgauss) bfield(3)=0.5D0*(ef_up-ef_dw)
--^
electrons.f90(840): error #6404: This name does not have a type, and must
have an explicit type.   [EF_DW]
  IF (two_fermi_energies.and.lgauss) bfield(3)=0.5D0*(ef_up-ef_dw)
^
compilation aborted for electrons.f90 (code 1)
make[2]: *** [electrons.o] Error 1
So please tell me how i can i get rid of this error?

On Wed, Dec 12, 2012 at 3:36 PM, Emine Kucukbenli  wrote:

>
> Dear Brahma Pandey
> Please follow the instructions in the link below to download the svn
> version of the code
> http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
> Compile, make and run the same job with this latest version of the
> code using USPP pseudos
> and let us know how it works out for you.
> Thanks,
> emine
>
> Quoting Bramha Pandey :
>
> > Dear Emine and Prof. Paolo,
> > Thanks for your reply. I am able to run cp.x  with NCPP pseudo-potentials
> > with putting the orthonormalization= 'ortho' and puting the dt=2, as
> > suggested by Prof. Paolo. But facing to run USPP type pseudopotntial in
> > cp.x and gives the above mentioned error:   ' ortho went bananas'.
> > 
> >
> >> Besides Paolo's suggestions:
> >>
> >> 1.I would specifically add that atomic positions are in crystal
> >> coordinates by {crystal}
> >> 2.Update to the latest version of the code,
> >
> > I am using espresso-5.0.1 with 32 machine in serial mode (single machine
> ).
> >
> >> or even SVN version,
> >> since certain type of ultrasoft pseudopotentials were not treated
> >> correctly in cp until not that long ago.
> >>
> > Then how i can check which USPP type should we use in cp.x run because
> > i  face the problem to run the USPP based cp.x run.
> >
> >> 3.Perform the same calculation with norm conserving pseudopotenials
> >> and let us know if anything changes.
> >>
> > I am able to run cp.x for the norm conserving pseudopotenials.
> >
> >>
> >> --
> > Thanks and Regards
> > Bramha Prasad Pandey
> > Indian School of Mines(ISM)
> > Dhanbad, INDIA.
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear Emine and Prof. Paolo,
Thanks for your reply. I am able to run cp.x  with NCPP pseudo-potentials
with putting the orthonormalization= 'ortho' and puting the dt=2, as
suggested by Prof. Paolo. But facing to run USPP type pseudopotntial in
cp.x and gives the above mentioned error:   ' ortho went bananas'.


> Besides Paolo's suggestions:
>
> 1.I would specifically add that atomic positions are in crystal
> coordinates by {crystal}
> 2.Update to the latest version of the code,

I am using espresso-5.0.1 with 32 machine in serial mode (single machine ).

> or even SVN version,
> since certain type of ultrasoft pseudopotentials were not treated
> correctly in cp until not that long ago.
>
Then how i can check which USPP type should we use in cp.x run because
i  face the problem to run the USPP based cp.x run.

> 3.Perform the same calculation with norm conserving pseudopotenials
> and let us know if anything changes.
>
I am able to run cp.x for the norm conserving pseudopotenials.

>
> --
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error: "ortho went bananas" in cp.x run

[Bramha Pandey]

Dear All Developers and Users,
I am trying to run the cp.x for my LiInTe2 system. But always get a error
messages

   from rhoofr: total integrated electronic density
   in g-space = NaN   in r-space =NaN

 %
 Error in routine  ortho (1):
  ortho went bananas

I have searcched at the forum and findout some clue that this error is come
due to no converges  of the total energy but in 'scf' run with pw.x, the
convergence is acheived with mixing beta=0.3 in &electron namelist.
But i am wondered that this mixing beta is not present in cp.x inputfile so
it seems, this mixing beta flag is not supported by &electron namelist of
cp.x. I am also tried with putting orthogonalization='Gram-Schmidt' but out
put showing as ""in g-space = NaN   in r-space =NaN """
similar as 'ortho' setting of orthogonalization flag.
 Here i am attaching my cp.x input file for your kind reference.

&control
calculation='cp',
prefix='bpp'
restart_mode='from_scratch',
nstep=10, iprint=10, isave=10,
dt=3.0,
ndr=50, ndw=51,
tprnfor=.true.,
pseudo_dir='$PSEUDO_DIR/',
outdir= '/home/bramha/temp'
 /
&system
   ibrav=  8,  nat=  8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562,
ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
ecutrho= 480,
 nr1b=16, nr2b=16, nr3b=16,
 /
&electrons
electron_dynamics='damp', electron_damping=0.3,
 emass=800., emass_cutoff=3.,startingwfc='random',ampre=0.5,
orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=5,
  /
 &ions
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
 /
ATOMIC_SPECIES
 Li6.94  Li.pz-s-rrkjus.UPF
 In   114.82  In.pz-dn-rrkjus.UPF
 S   32.06 S.pz-n-rrkjus.UPF
ATOMIC_POSITIONS
 Li 0.00 0.00 0.00
 Li 0.5  00.5
 In 00.5  0.5
 In 0.5  0.5  0
 S  0.25 0.25 0.25
 S  0.75 0.25 0.75
 S  0.25 0.75 0.75
 S  0.75 0.75 0.25

Dear All i am very much fond of the 'BANANAS' but by this bananas, i am
totally fed up with few days by varying so many flags with no luck.
I shall be highly obliged to you for your kind help.


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Error in routine cp_read_cell (1)

[Bramha Pandey]

Dear Prof. Paolo Sir thank you very much.
Sir some what i have at the edge of the solution.
Sir it's seems in my out dirctory problem. As previous outdir='$TMP_DIR',
and at present i have given direct path to this outdir='/home/bramha/temp',
now it run but given another error
>>>
  Error in routine  ortho (1):
  ortho went bananas.>>>>
i have searched it at forum but not get sufficient help.

Sir the first run is not running successfully :(.
Dear Sir i am very much glad that you are so kind that helping me out to
solve the problem.

On Mon, Dec 3, 2012 at 10:11 PM, Paolo Giannozzi wrote:

> Verify if your first run is successfully completed
>
> P.
>
> On Mon, 2012-12-03 at 19:43 +0530, Bramha Pandey wrote:
> > Dear All,
> > As Dear Prof. Paolo has assist me alot but due to my bad luck till i
> > haven't find solution.
> > Here i am giving my input script which is the modification of example1
> > in CPV module according to my need. Please your valuable time and
> > attention is required to get me off from this mess.
> >
> > #!/bin/sh
> >
> > # run from directory where this script is
> > cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
> > EXAMPLE_DIR=`pwd`
> >
> > # check whether echo has the -e option
> > if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
> >
> > $ECHO
> > $ECHO "$EXAMPLE_DIR : starting"
> > $ECHO
> > $ECHO "This example shows how to use cp.x to perform molecular
> > dynamics"
> > $ECHO "simulation of $sys."
> >
> > # set the needed environment variables
> > PREFIX=`cd ../../.. ; pwd`
> > BIN_DIR=/home/bramha/espresso-5.0.1/bin
> > PSEUDO_DIR=/home/bramha/espresso-5.0.1/pseudo
> > NETWORK_PSEUDO=
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/
> >
> > # Beware: everything in $TMP_DIR will be destroyed !
> > TMP_DIR=/home/bramha/temp
> >
> > # check for directories
> > for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
> > if test ! -d $DIR ; then
> > $ECHO
> > $ECHO "ERROR: $DIR not existent or not a directory"
> > $ECHO "Aborting"
> > exit 1
> > fi
> > done
> > for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
> > if test ! -d $DIR ; then
> > mkdir $DIR
> > fi
> > done
> > cd $EXAMPLE_DIR/results
> >
> > # check for executables
> > for FILE in $BIN_LIST ; do
> > if test ! -x $BIN_DIR/$FILE ; then
> > $ECHO
> > $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
> > $ECHO "Aborting"
> > exit 1
> > fi
> > done
> >
> > # check for pseudopotentials
> > for FILE in $PSEUDO_LIST ; do
> > if test ! -r $PSEUDO_DIR/$FILE ; then
> >$ECHO
> >$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
> > $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE
> > 2> /dev/null
> > fi
> > if test $? != 0; then
> > $ECHO
> > $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
> > $ECHO "Aborting"
> > exit 1
> > fi
> > done
> > $ECHO " done"
> >
> > # how to run executables
> > CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
> > $ECHO
> > $ECHO "  running cp.x as: $CP_COMMAND"
> > $ECHO
> >
> > # clean TMP_DIR
> > $ECHO "  cleaning $TMP_DIR...\c"
> > rm -rf $TMP_DIR/*
> > $ECHO " done"
> > sys='lis'
> > # molecular dynamics calculation
> > cat > $sys.cp.start.in << EOF
> > &control
> > calculation='cp',
> > prefix='bpp'
> > restart_mode='from_scratch',
> > nstep=10, iprint=10, isave=10,
> > dt=8.0,
> > ndr=50, ndw=51,
> > tprnfor=.true.,
> > pseudo_dir='$PSEUDO_DIR/',
> > outdir= '$TMP_DIR/'
> >  /
> > &system
> >ibrav=  8,  nat=  8, celldm(1) =12.90, celldm(2) =1.21,celldm(3)
> > =0.9562,
> > ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
> > ecutrho= 720,
> >  nr1b=16, nr2b=16, nr3b=16,
> > qcutz=150., q2sigma=2.0, ecfixed=16.0,
> >
> >  /
> > &electrons
> > electron_dynamics='damp', electron_damping=0.2,
> &g

[Pw_forum] Error in routine cp_read_cell (1)

[Bramha Pandey]

Dear All,
As Dear Prof. Paolo has assist me alot but due to my bad luck till i
haven't find solution.
Here i am giving my input script which is the modification of example1 in
CPV module according to my need. Please your valuable time and attention is
required to get me off from this mess.

#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use cp.x to perform molecular dynamics"
$ECHO "simulation of $sys."

# set the needed environment variables
PREFIX=`cd ../../.. ; pwd`
BIN_DIR=/home/bramha/espresso-5.0.1/bin
PSEUDO_DIR=/home/bramha/espresso-5.0.1/pseudo
NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/

# Beware: everything in $TMP_DIR will be destroyed !
TMP_DIR=/home/bramha/temp

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
   $ECHO
   $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"

# how to run executables
CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
$ECHO
$ECHO "  running cp.x as: $CP_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
sys='lis'
# molecular dynamics calculation
cat > $sys.cp.start.in << EOF
&control
calculation='cp',
prefix='bpp'
restart_mode='from_scratch',
nstep=10, iprint=10, isave=10,
dt=8.0,
ndr=50, ndw=51,
tprnfor=.true.,
pseudo_dir='$PSEUDO_DIR/',
outdir= '$TMP_DIR/'
 /
&system
   ibrav=  8,  nat=  8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562,
ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
ecutrho= 720,
 nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,

 /
&electrons
electron_dynamics='damp', electron_damping=0.2,
startingwfc='random', ampre=0.01,
emass=700., emass_cutoff=3.,
  /
 &ions
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
 /
ATOMIC_SPECIES
 Li6.94  Li.pz-s-rrkjus.UPF
 In   114.82  In.pz-dn-rrkjus.UPF
 S   32.06 S.pz-n-rrkjus.UPF
ATOMIC_POSITIONS
 Li 0.00 0.00 0.00
 Li 0.5  00.5
 In 00.5  0.5
 In 0.5  0.5  0
 S  0.25 0.25 0.25
 S  0.75 0.25 0.75
 S  0.25 0.75 0.75
 S  0.75 0.75 0.25
EOF
$ECHO "  running the calculation with fixed ions...\c"
$CP_COMMAND < $sys.cp.start.in > $sys.cp.start.out
$ECHO " done"

# molecular dynamics calculation
cat > $sys.cp.restart.in << EOF
 &control
calculation='cp',
prefix='bpp'
restart_mode='reset_counters',
nstep=15, iprint=15, isave=15,
dt=10.0,
   ndr=51, ndw=52,
tprnfor=.true.,
pseudo_dir='$PSEUDO_DIR/',
outdir='$TMP_DIR/',
 /
&system
   ibrav=  8,  nat=  8, celldm(1) =12.90, celldm(2) =1.21,celldm(3) =0.9562,
ecutwfc = 80, ntyp= 3, nbnd=48, nspin=1,
ecutrho= 720,
 nr1b=16, nr2b=16, nr3b=16,
qcutz=150., q2sigma=2.0, ecfixed=16.0,
 /
&electrons
electron_dynamics='damp', electron_damping=0.2,
startingwfc='random', ampre=0.01,
emass=700., emass_cutoff=3.,
  /
 &ions
ion_dynamics='none',
ion_radius(1)=1.0, ion_radius(2)=1.0,
/
ATOMIC_SPECIES
 Li6.94  Li.pz-s-rrkjus.UPF
 In   114.82  In.pz-dn-rrkjus.UPF
 S   32.06 S.pz-n-rrkjus.UPF
ATOMIC_POSITIONS
 Li 0.00 0.00 0.00
 Li 0.5  00.5
 In 00.5  0.5
 In 0.5  0.5  0
 S  0.25 0.25 0.25
 S  0.75 0.25 0.75
 S  0.25 0.75 0.75
 S  0.75 0.75 0.25

EOF
$ECHO "  running the calculation with fixed ions, restart...\c"
$CP_COMMAND < $sys.cp.restart.in > $sys.cp.restart.out
$ECHO " done

[Pw_forum] Error in routine cp_read_cell (1)

[Bramha Pandey]

Yes, Absolutely Sir.  :(.
and also i have checked the 'cp_91.save' folder in which 'data-file.xml' is
not there?

On Sun, Dec 2, 2012 at 8:00 PM, Paolo Giannozzi wrote:

>
> On Dec 2, 2012, at 15:16 , Bramha Pandey wrote:
>
> > I can assume that you are talking about '//' in  /home/bramha/temp//
> > cp_91.save/data-file.xml
>
> NO. The double '//' is irrelevant. I am talking about the content of
> this message:
>
> > >  cannot open restart file for reading: /home/bramha/temp//
> > cp_91.save/data-file.xml
>
> what does command "ls -l /home/bramha/temp//cp_91.save/data-file.xml"
> says?
> >
>
> I guess it will say that the file is not there.
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Error in routine cp_read_cell (1)

[Bramha Pandey]

Thank you Dear Prof Paolo first of all for your kind reply.
I can assume that you are talking about '//' in
/home/bramha/temp//cp_91.save/data-file.xml path.
But Sir in previous run for cp run, it was working and giving like messages
with successful run completion.
writing restart file: /home/bramha/temp//cp_91.save
   restart file written in0.089 sec.

Here i am suspecting about 'data-file.xml' which is not found. Sir if you
talking about this data-file.xml,
i am totally blank about this file and no knowledge how to obtained it?



On Sun, Dec 2, 2012 at 6:49 PM, Paolo Giannozzi wrote:

>
> On Dec 2, 2012, at 12:30 , Bramha Pandey wrote:
>
> >  cannot open restart file for reading: /home/bramha/temp//
> > cp_91.save/data-file.xml
> >
> > I checked for cp_91.save file which is  residing in my 'temp' file
> > but inside it not a single file is there but outside of cp_91.save
> > so many files are there.
>
> the relevant one is mentioned in the error message:
> /home/bramha/temp//cp_91.save/data-file.xml
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Error in routine cp_read_cell (1)

[Bramha Pandey]

Dear All Developers and Users,
I was running the cp.x for obtaining the optimized structure of LiInS2 in
Chalcopyrites structure but  got the following error during the run as

Error in routine cp_read_cell (1):
 cannot open restart file for reading:
/home/bramha/temp//cp_91.save/data-file.xml

I checked for cp_91.save file which is  residing in my 'temp' file but
inside it not a single file is there but outside of cp_91.save so many
files are there.
I have searched regarding this error but with no luck to solve it.
Any type of suggestion is welcomed.
-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] ev.x problem with MgO

[Bramha Pandey]

What type of error messages you are obtaining?

On Sat, Dec 1, 2012 at 3:19 PM, Sakhrawi Taoufek wrote:

> Dear all,
> I try to optimize the lattice parameter of different compounds, i fit with
> ev.x, the problem is that only in the case of compound MgO, it gives me no
> result???
> 
> [***@*** MgO_cc]$ ../../../bin/ev.x
>  Lattice parameter or Volume are in (au, Ang) >
>
here you give au or Ang depending on your data file.

>  Enter type of bravais lattice (fcc, bcc, sc, hex) > bcc
>  Enter type of equation of state :
>  1=birch1, 2=birch2, 3=keane, 4=murnaghan > 4
>  Input file > mgo.etot_vs_alat
>
If you are puting write Input file, definitely it will ask for output file
name also.

>
>
> #
> There is any idea??
> any suggestion will be appreciated.
> Thanks
>
> 
> Sakhraoui Taoufik
> Ph.D student
> Faculty of Sciences of
>  Monastir
> Department of Physics
> L.M.C.N
> Monastir, Tunisia
> 
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Regarding unit cell volume value in pw.x output file for noncubic

[Bramha Pandey]

Thank you Dear Prof. Paolo, i got where i was confused..:)

On Fri, Nov 30, 2012 at 5:20 PM, Paolo Giannozzi wrote:

> On Fri, 2012-11-30 at 15:12 +0530, Bramha Pandey wrote:
>
> > Here i am still wondered if the actual volume is a^2*c for the bct,
>
> look at the three primitive lattice vectors (they are documented in
> INPUT_PW.* and reprinted on output), calculate the volume of the
> unit cell
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
> ___
> Pw_forum mailing list
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] ERROR IN: iotk_scan_end (iotk_scan.f90:241)

[Bramha Pandey]

Dear All,
 i am running a the script in quantum-espresso-5.0.1 with ubuntu-12.01 in
single Machine by which following errors are coming.

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
I have searched for the solution of the problem but no luck. i have also
dig in iotk src files without getting any clue.
Can Any body show me path how can i get rid of this problem. similar
problem is foud in *
http://www.democritos.it/pipermail/pw_forum/2011-October/03.html  *but
no clue how to solve it?*

*Any help  in any kind is warmly appreciated.
-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Regarding unit cell volume value in pw.x output file for noncubic

[Bramha Pandey]

Dear Paolo Sir,
Thank you very much.
Here i am still wondered if the actual volume is a^2*c for the bct, then
sir why the pw.x code would half it's unit cell volume? Is it due to (just
guess of mine is that here i am using 8  atoms super cell(2 atoms for Li, 2
atoms for In and 4 atoms for Te) but not sure.


On Fri, Nov 30, 2012 at 2:37 PM, Paolo Giannozzi wrote:

> On Fri, 2012-11-30 at 14:20 +0530, Bramha Pandey wrote:
>
> > I was trying to obtain the total energy of 'LiInTe2' in chalcopyrite
> > structure with  bravais-lattice index= 7 [...] i calculated the volume
> > of this system (v=sqrt3/2*a^2*c for hexagonal)
>
> ibrav=7 is body-centered tetragonal, not hexagonal
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] Regarding unit cell volume value in pw.x output file for noncubic

[Bramha Pandey]

Dear All Developers and Users,
I was trying to obtained the total energy of 'LiInTe2' in chalcopyrites
structure with  bravais-lattice index= 7 and   lattice parameter (alat)
=  12.3500  a.u.I was choosing 'c'=24.0825 a.u. As theoretically i
calculated the volume of this system (v=sqrt3/2*a^2*c for hexagonal) which
is comes 3673.1231 a.u^3 (without taking the (sqrt3/2=0.866025)).

After runing the pw.x code, i got the  unit-cell volume  =1836.5616
(a.u.)^3 for 8 atoms/cell which is just the half of the 3673.1231(without
taking consideration of the (sqrt3/2=0.866025)).

Dear All, here i am wondered why we are not taking the (sqrt3/2=0.866025)
term and sencond why we are choosing the half unit cell volume(just guess
of mine is that here i am using 8  atoms super cell(2 atoms for Li, 2 atoms
for In and 4 atoms for Te) but not sure.
Any type of help is appreciable in this regards.


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] error scf calculation

[Bramha Pandey]

Yes, absolutely, you have to take 'e' instead of 'e''. Sorry but not wrong
procedure  given by me. and yes there is a --dc.upf pseudopotential.

On Thu, Nov 8, 2012 at 9:24 PM, Bramha Pandey wrote:

>
>
> On Thu, Nov 8, 2012 at 8:45 PM, Said Asma  wrote:
>
>> Dear Quantum Espresso users,
>>
>>
>>  I relaxed the wurtzite structure GaBi then I extracted the new atomic
>> positions from the result file relax.out and I included them in the
>> scf.in.
>>  However, the scf.out gives me the error "from f_mkdir: error # 195
>> invalid character "
>>
>> Why such a problem occurs?
>>
>> My input file is as following:
>>
>> &control
>> calculation='scf'
>> prefix='gabiwrelax?'
>> pseudo_dir = '/home/user/Bureau/pseudo/',
>> outdir='/home/user/Bureau/'
>>  /
>>  &system
>>  ibrav = 4,
>>  celldm(1) =9.3,
>>  celldm(3) = 1.63,
>>  nat = 4,
>>  ntyp = 2,
>>  ecutwfc = 50,
>>
>> /
>>  &electrons
>>  mixing_mode = 'plain' ,
>>  mixing_beta = 0.7 ,
>>  diagonalization = 'david' ,
>>  conv_thr = 1.0d-5,
>>  electron_maxstep = 1000
>>  /
>> ATOMIC_SPECIES
>>  Ga  69.723  Ga.pz-bhs.UPF
>>  Bi  208.980 Bi.pz-mt-dc.UPF
>>
> Dear Asma,
>  i am suspecting for this Bi  pseudopotential. i have not seen
> mt-dc.UPF. so check it.
> i have run  taking this Bi.pz-dn-rrkjus.UPF which is perfectly running
> without any error. take Ga.pz-dn-rrkjus.UPF and run the code. Also set
> ecutrho= 8 to 10 times of ecutwfc.
>
>> ATOMIC_POSITIONS {crystal}
>> Ga   0.7   0.3   0.002090928
>> Ga   0.3   0.7   0.502090928
>> Bi   0.7   0.3   0.377909072
>> Bi   0.3   0.7   0.877909072
>>
>> K_POINTS automatic
>>  12 12 6 1 1 1
>>
>>
>> Any help would be appreciated.
>> Best regards,
>>
>>
>> Said Asma
>> Faculty of Sciences of Monastir
>> Tunisia
>>
>>
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>


-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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