Dear All,<br>I want to calculate the cohesive energy of graphite, I have total energy of graphite its around -11.39 Ryd.<br>How can i calculate this.<br>Sincerely<br>Thaneshwor Prashad Kaloni<br>S N Bose National Centre for basic Sciences<br>
Kolkata Indai<br><br><div class="gmail_quote">On Mon, Jun 14, 2010 at 12:44 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. k_points (raheleh vaziri)<br>
2. Re: k_points (xirainbow)<br>
3. not able to install espresso (vicky singh)<br>
4. PP for Rhenium (vicky singh)<br>
5. Re: not able to install espresso (Paolo Giannozzi)<br>
6. Re: PP for Rhenium (Paolo Giannozzi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 13 Jun 2010 03:22:56 -0700 (PDT)<br>
From: raheleh vaziri <<a href="mailto:mahkameh_va@yahoo.com">mahkameh_va@yahoo.com</a>><br>
Subject: [Pw_forum] k_points<br>
To: pwscf <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:953932.29965.qm@web32906.mail.mud.yahoo.com">953932.29965.qm@web32906.mail.mud.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
<br>
I have some questions<br>
about the relation<br>
between grid (nk1,<br>
nk2, nk3) and (k1, k2, k3) offset. I am wondering<br>
if determination of offset depends on the grid or not?<br>
Also, when the grid is<br>
even, is the offset certainly odd?<br>
For example,<br>
I calculated energy for a system with two kinds of k_points (2 2 5 0 0 0<br>
and 2 2 5 1 1 1) and I observed different energy for each of them.<br>
thanks for any help.<br>
<br>
Mahkameh Vaziri<br>
PhD student of physical chemistry<br>
K. N. Toosi university of<br>
Technology, Tehran, Iran<br>
<br>
<br>
<br>
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Message: 2<br>
Date: Sun, 13 Jun 2010 21:48:29 +0800<br>
From: xirainbow <<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>><br>
Subject: Re: [Pw_forum] k_points<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTin-iPdOjQ0mAp44smRUk7H6gUEGXwTEFp80AIcy@mail.gmail.com">AANLkTin-iPdOjQ0mAp44smRUk7H6gUEGXwTEFp80AIcy@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Mahkameh Vaziri:<br>
The energy difference between (2 2 5 0 0 0) and (2 2 5 1 1 1) indicates<br>
that you did not get convergence about k mesh.<br>
<br>
<br>
On Sun, Jun 13, 2010 at 6:22 PM, raheleh vaziri <<a href="mailto:mahkameh_va@yahoo.com">mahkameh_va@yahoo.com</a>>wrote:<br>
<br>
> Dear all,<br>
><br>
><br>
> I have some questions about the relation between grid (nk1, nk2, nk3) and<br>
> (k1, k2, k3) offset. I am wondering if determination of offset depends on<br>
> the grid or not?<br>
><br>
> Also, when the grid is even, is the offset certainly odd?<br>
> For example, I calculated energy for a system with two kinds of k_points<br>
> (2 2 5 0 0 0 and 2 2 5 1 1 1) and I observed different energy for each of<br>
> them.<br>
> thanks for any help.<br>
><br>
> Mahkameh Vaziri<br>
> *PhD student of physical chemistry**<br>
> K. N. Toosi university of Technology, Tehran, Iran*<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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><br>
><br>
<br>
<br>
--<br>
____________________________________<br>
Hui Wang<br>
School of physics, Nankai University, Tianjin, China<br>
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Message: 3<br>
Date: Mon, 14 Jun 2010 11:22:14 +0530<br>
From: vicky singh <<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</a>><br>
Subject: [Pw_forum] not able to install espresso<br>
To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:AANLkTimSiA6UtGR53RZ6AVK8ugSMxB-TWuIRjaRuip14@mail.gmail.com">AANLkTimSiA6UtGR53RZ6AVK8ugSMxB-TWuIRjaRuip14@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
hi<br>
i am trying to install espresso-4.2 . i could do ./configure succesfully but<br>
when i type make all i get the following error<br>
<br>
print_out.f90: In function 'printout_new_x':<br>
print_out.f90:77: internal compiler error: Segmentation fault<br>
Please submit a full bug report,<br>
with preprocessed source if appropriate.<br>
See <URL:<a href="http://bugzilla.redhat.com/bugzilla" target="_blank">http://bugzilla.redhat.com/bugzilla</a>> for instructions.<br>
make[1]: *** [print_out.o] Error 1<br>
make[1]: Leaving directory `/home//Software/espresso-4.2/CPV'<br>
make: *** [cp] Error 2<br>
<br>
then i tried all version from espresso-4.1 onwards i get same error.<br>
<br>
can somebody help what is the problem.<br>
<br>
regards<br>
<br>
vicky singh<br>
research student<br>
Bangalore<br>
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Message: 4<br>
Date: Mon, 14 Jun 2010 11:54:44 +0530<br>
From: vicky singh <<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</a>><br>
Subject: [Pw_forum] PP for Rhenium<br>
To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:AANLkTilIiGbMZq6kaJa0fHHUhFj_9tN_5Ta-x0kpChv_@mail.gmail.com">AANLkTilIiGbMZq6kaJa0fHHUhFj_9tN_5Ta-x0kpChv_@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hi<br>
I am performing pw.x on Nickel system with *Ni.pbe-nd-rrkjus.UPF P**P*. I<br>
want to study effect of Rhenium as an alloying element in Nickel so i used<br>
the only available PP *Re.pw91-n-van.UPF*. but it is giving me the error.<br>
most probably the exchangr correlation function are not of same type for Ni<br>
and Re.<br>
can any body suggest me what is the problem and if PP is a problem how to<br>
get *pbe PP* for Re<br>
<br>
Re.pw91-n-van.UPF<br>
<br>
Program PWSCF v.4.0.4 starts ...<br>
Today is 14Jun2010 at 12: 2:24<br>
<br>
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<br>
<br>
Current dimensions of program pwscf are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from readpp : error # 3<br>
inconsistent DFT read<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
<br>
regards<br>
<br>
vickysingh<br>
Research student<br>
Bangalore<br>
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Message: 5<br>
Date: Mon, 14 Jun 2010 08:50:30 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] not able to install espresso<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4A16A274-E1B8-442D-9F09-B7BEF2A39F74@democritos.it">4A16A274-E1B8-442D-9F09-B7BEF2A39F74@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Jun 14, 2010, at 7:52 , vicky singh wrote:<br>
<br>
> print_out.f90:77: internal compiler error: Segmentation fault<br>
<br>
from the user guide:<br>
"If you get Compiler Internal Error' or similar messages: your<br>
compiler version is buggy.<br>
Try to lower the optimization level, or to remove optimization<br>
just for the routine that<br>
has problems. If it doesn't work, or if you experience weird<br>
problems at run time, try to<br>
install patches for your version of the compiler (most vendors<br>
release at least a few<br>
patches for free), or to upgrade to a more recent compiler version."<br>
<br>
P.<br>
---<br>
Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Mon, 14 Jun 2010 08:53:21 +0200<br>
From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>
Subject: Re: [Pw_forum] PP for Rhenium<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:94F6595B-D716-4240-A307-BF0F4F21271B@democritos.it">94F6595B-D716-4240-A307-BF0F4F21271B@democritos.it</a>><br>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br>
<br>
<br>
On Jun 14, 2010, at 8:24 , vicky singh wrote:<br>
<br>
><br>
> from readpp : error # 3<br>
> inconsistent DFT read<br>
<br>
From the user guie:<br>
"10.1.0.6 .x stops with inconsistent DFT error<br>
As a rule, the flavor of DFT used in the calculation should be the<br>
same as the one used<br>
in the generation of pseudopotentials, which should all be<br>
generated using the same flavor<br>
of DFT. This is actually enforced: the type of DFT is read from<br>
pseudopotential files and it<br>
is checked that the same DFT is read from all PPs. If this does not<br>
hold, the code stops<br>
with the above error message. Use - at your own risk - input<br>
variable input_dft to force<br>
the usage of the DFT you like."<br>
<br>
> Research student<br>
<br>
...and searching the documentation in case of errors is not part of<br>
research, is that true?<br>
---<br>
Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
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End of Pw_forum Digest, Vol 36, Issue 34<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>###################################<br>******************************************<br>Thaneshwor Prashad Kaloni<br>TWAS-BOSE FELLOW /JRF<br>S N Bose national Centre for Basic Sciences<br>
Kolkata 700098,<br>INDIA<br>