[Pw_forum] help in using cputimer.c

dear friends, i am trying to call the PW function cputime.c in one of my f90 code as t0cpu(1) = scnds() t0wall(1) = cclock() but due to my horrible knowledge, i dont know what is to be put in the INTERFACE block to make an explicit interface. will anybody plz help me? --

[Pw_forum] slow relaxing

i am trying to do this PW calculation(water once again), but as you can see, the convergence ratio is very slow...is there any way to speed up the relaxation? 1 &CONTROL 2 calculation = 'relax' , 3 restart_mode = 'restart' , 4

[Pw_forum] print time

Dear developers, can you plz provide me a stand alone version of print_time_pw ? Regards, -- Rudra JRF; SNBNCBS http://www.bose.res.in/~rudra A bus station is where a bus stops. A train station is where a train stops. On my desk I have a work station. Please, if possible, don't send me M

[Pw_forum] print time

PM Subject: Re: [Pw_forum] print time Rudra Banerjee wrote: > Dear developers, >can you plz provide me a stand alone version of print_time_pw ? there is no such thing as "print_time_pw": $ grep -i print_time_pw */*f90 $ Paolo -- Paolo Giannozzi, Democritos

[Pw_forum] print time

d or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html - Original Message From: Paolo Giannozzi To: PWSCF Forum Sent: Thursday, 15 May, 2008 6:34:24 PM Subject: Re: [Pw_forum] print time Rudra Banerjee wrote: > i am sorry...its "print_clock_pw.

[Pw_forum] (no subject)

hello friends, i am facing a problem. i am trying to relax my system,with input file &control calculation='relax' pseudo_dir = '/home/rudra/espresso_work/pseudo/', restart_mode = 'from_scratch' , outdir='.' title='Relax Water Hexamer Book Structure' prefix='book' tprnfor

[Pw_forum] (no subject)

what is the syntax of plotband input file? whatever i am getting is from the run_example file (i m followin example05);but what these data really means? -- have a good time! -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060214/fbc687ea/att

[Pw_forum] non collinear magnetism

Dear friends, can anyone give me some theoretical detais about non collinear calculation using pwscf? i have checked example 13 and also a note by Ralph Gebauer but didnt quite understand some points like "penalty functional"; how to set its value. it will be great help for me if anybody can p

[Pw_forum] non collinear magnetism

where a train stops. On my desk I have a work station. Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html - Original Message From: Rudra Banerjee To: PWSCF Forum Sent: Monday, 24 March, 2008 2:50:

[Pw_forum] I cannot get my .dyn(m-n) file

scf DO affect the result rerun for scf -- Rudra JRF; SNBNCBS http://www.bose.res.in/~rudra A bus station is where a bus stops. A train station is where a train stops. On my desk I have a work station. Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://ww

[Pw_forum] error list

hello friends, can i check anyway what exactly the error list means? to be more precious, if iam gettin a command like %% from read_namelists : error #19 reading namelist system %

[Pw_forum] compilation issue

dear friends, being new, i am in trouble again! i have to shoot pwscf on a simd machine. the point is can i check if pwscf is statically compiled or not???which file should i look at??? lookin for your help thanking you -- rudra have a good time! -- next part -- An HTML

[Pw_forum] compilation issue

thanks!!! but the problem is even deeper! i need to compile it statically. can there is possibly any change that i can make in the make file to compile it statically??? rudra On 11/3/06, Davide Ceresoli wrote: > > rudra banerjee wrote: > > dear friends, > > being new, i a

[Pw_forum] compilation issue

thank you david it is solved On 11/4/06, Davide Ceresoli wrote: > > lan haiping wrote: > > Do you mean link libs required statically ? > > you should remove dynamical link in make.sys found by configure scripts, > > and define proper paths for statical libs. > > > > hope help.. > > > > If you wan

[Pw_forum] problem on grid

i am using static version of PWscf and i am trying to use it on grid(globusrun)...but it is showing from readpp : error #29 file $HOME/rudra/pw/espresso-3.1/pseudo/Al.vbc.UPF not found can any1 plz help me on removing this possible error? thanking you -- rudra -

[Pw_forum] problem on grid

ot simply > find the pseudopotential file on the node where the application is actually > being run. Most probably, you have installed QE one some machine and globus > (or whatever) tries to execute the pw.x application on another ... > S. > > On Nov 30, 2006, at 6:26 AM, rudra Ban

[Pw_forum] time requirement

dear friends, i am running a serial version of PW to "relax" a hexamer water system. the input file is as follows: &CONTROL calculation = 'relax' , restart_mode = 'restart' , outdir = '.' , pseudo_dir = '../.../pseudo' ,

[Pw_forum] time requirement

ginal Message From: Paolo Giannozzi To: PWSCF Forum Sent: Monday, 7 January, 2008 2:05:21 PM Subject: Re: [Pw_forum] time requirement On Jan 7, 2008, at 6:38 , Rudra Banerjee wrote: > my machine(desktop,linux) is 3 GB ram, but yet it is using more space > (SWAP) and giving only 2-3 iterat

[Pw_forum] time requirement

On Jan 7, 2008, at 9:48 , Rudra Banerjee wrote: > but is it possible to calculate phonon after doing gamma point > relaxation? you can calculate phonons at q=0 only with the code contained in Gamma/ . Otherwise you can perform the structural optimization with Gamma and then make a single-poin

[Pw_forum] time requirement

PWSCF Forum Sent: Monday, 7 January, 2008 4:00:00 PM Subject: Re: [Pw_forum] time requirement On Jan 7, 2008, at 10:35 , Rudra Banerjee wrote: > i didn't understand what you meant by single-point calculation. quantum chemistry terminology for a scf calculation at fixed nuclei > is i

[Pw_forum] compilation problem

when i am trying to install the 3.2.3 version in parallel mode,its shwing error: espresso-3.2.3/bin/pw.x not existent or not executable the problem is over if i chmod the source file i.e. PW/pw.x to 777but what i am wondering is it was not a problem of the serial versionso whats wrong is

[Pw_forum] creating potential

dear friends, for my canculation, i want to put my systems insdie a box potential. any body can give me any tips on how to do that? regards -- Rudra Have a Nice Time http://www.bose.res.in/~rudra Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.

[Pw_forum] fermi energy

when i am plotting band structure for non-metallic molecules, how should i choose fermi energy? -- Rudra Have a Nice Time http://www.bose..res.in/~rudra Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html

[Pw_forum] (no subject)

how can i compile parallel version of the executable?i have mpich2 installed __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com -- next part -- An HTML attachment was

[Pw_forum] ion problem

dear PWSCF users, I am new to pwscf and stuck in a question..is there any way to put anion or cationas a unit?the total cluster is charge less but have two different types of ion...can anyone tell me what to do in this situation? Regards -- Rudra Have a Nice Time http://www.bose

[Pw_forum] stoping the pw.x

dear colleagues, is it possible to stop a running pw job inbetween and restart it with "restart" mode? if we explicitly kill a job is it possible to resume it from where we left using "restart" tag? -- Rudra Have a Nice Time http://www.bose.res.in/~rudra Please, if possible, don't send me

[Pw_forum] card K_POINTS{AUTOMATIC} ignored

dear Pw Users, i am do a "relax" with the given input: &control calculation='relax' pseudo_dir = '../../pseudo/', restart_mode = 'from_scratch' , outdir='.' title='Relax Water Hexamer Prism Structure' prefix='prism' tprnfor=.true., tstress=.true. nstep=100, / &

[Pw_forum] About diamagnetic calculation

hello everyone i am a new user of PWscf.i am getting a very basic problem...plz help. the problem is what is abt the weughtage of coordinates? can any1 help me hw to decalir the weightage??? -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060