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?
--
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
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
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
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.
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
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!
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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
where a train
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- Original Message
From: Rudra Banerjee
To: PWSCF Forum
Sent: Monday, 24 March, 2008 2:50:
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
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
%
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!
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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
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
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
-
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
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' ,
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
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
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
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
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.
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
how can i compile parallel version of the executable?i have mpich2 installed
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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
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
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,
/
&
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???
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