<font color="#000000"><font size="2"><font face="garamond,serif">Dear Omolou<br>It is because one sets the ecutrho to greater than for for ultrasoft PP, but since EXX as implemented in QE uses normconserving pp it is not hence necessary to increase the ecutrho to more than 4<br clear="all">
</font></font></font>Kind Regards<br>==============================================<br>OUMA, Cecil Naphtaly Moro<br>PhD. Student<br>Physics Department, University of Pretoria, South Africa<br>Office 5-61, NW-1 Building<br>
Cell: +27 721385182<br>==============================================<br><h6><span>"Clouds are not spheres, mountains are not cones, coastlines are not circles,<br>and bark is not smooth, nor does lightning travel in a straight line." - Benoit Mandelbrot</span></h6>
<br><br>
<br><br><div class="gmail_quote">On Thu, Aug 4, 2011 at 1:04 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="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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Today's Topics:<br>
<br>
1. Error (gulzar ahmed)<br>
2. problem in K_point selection. (Mahdi Faqieh nasiri)<br>
3. problem in K_Point selection. (Mahdi Faqieh nasiri)<br>
4. anyone meets the problem like this? (Robin H)<br>
5. About abbrevations of thermo.f (zafar rasheed)<br>
6. pw.x seg. faults with EXX (Omololu Akin-Ojo)<br>
7. Re: pw.x seg. faults with EXX (Omololu Akin-Ojo)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 4 Aug 2011 13:02:47 +0530<br>
From: gulzar ahmed <<a href="mailto:gulzarahmed61@gmail.com">gulzarahmed61@gmail.com</a>><br>
Subject: [Pw_forum] Error<br>
To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAPc7koC1GHH-LbHq6L64Oz_jwJUkNhtBbUGQYCaR30HdNp7r6w@mail.gmail.com">CAPc7koC1GHH-LbHq6L64Oz_jwJUkNhtBbUGQYCaR30HdNp7r6w@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
I am getting error in Error: Function 'waveunit' at (1) has no IMPLICIT type<br>
<br>
--<br>
GUL AHMED<br>
(M) 99820-94533<br>
Save trees. Print Only When Necessary<br>
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Message: 2<br>
Date: Thu, 4 Aug 2011 01:18:24 -0700 (PDT)<br>
From: Mahdi Faqieh nasiri <<a href="mailto:mahdi_fn109@yahoo.com">mahdi_fn109@yahoo.com</a>><br>
Subject: [Pw_forum] problem in K_point selection.<br>
To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1312445904.30602.YahooMailNeo@web43145.mail.sp1.yahoo.com">1312445904.30602.YahooMailNeo@web43145.mail.sp1.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I have an error in output file for scf calculation,?<br>
<br>
<br>
? ? ? ? k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.0000000), wk = ? 0.0816327<br>
? ? ? ? k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.0000000), wk = ? 0.0816327<br>
<br>
? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20, 20,160)<br>
? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15, 15,135)<br>
rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of all ranks<br>
? exit status of rank 3: killed by signal 11?<br>
<br>
<br>
how can i fix this error?<br>
I think it appear from wrong ?k_point? and ?ecutwfc?.<br>
The following is a k_point and ecutwfc:<br>
<br>
ecutwfc =50 ,<br>
ecutrho = 300 ,<br>
<br>
K_POINTS {automatic}<br>
7 ?6 ?1 ? ? 0 ?0 ?0<br>
<br>
Can anyone help me?<br>
<br>
Thanks in advance.<br>
?<br>
Mahdi Faghih nasiri<br>
MSC,<br>
Guilan University,<br>
Rasht, Iran.<br>
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Message: 3<br>
Date: Thu, 4 Aug 2011 01:18:23 -0700 (PDT)<br>
From: Mahdi Faqieh nasiri <<a href="mailto:mahdi_fn109@yahoo.com">mahdi_fn109@yahoo.com</a>><br>
Subject: [Pw_forum] problem in K_Point selection.<br>
To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1312445903.55358.YahooMailNeo@web43131.mail.sp1.yahoo.com">1312445903.55358.YahooMailNeo@web43131.mail.sp1.yahoo.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
I have an error in output file for scf calculation,?<br>
<br>
<br>
? ? ? ? ?k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.0000000), wk = ? 0.0816327<br>
? ? ? ? ?k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.0000000), wk = ? 0.0816327<br>
<br>
? ? ? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20, 20,160)<br>
? ? ? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15, 15,135)<br>
? ? ? ? ?rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of all ranks<br>
? ? ? ? ?exit status of rank 3: killed by signal 11?<br>
<br>
<br>
how can i fix this error?<br>
I think it appear from wrong ?k_point? and ?ecutwfc?.<br>
The following is a k_point and ecutwfc:<br>
<br>
? ? ? ? ? ecutwfc =50 ,<br>
? ? ? ? ? ecutrho = 300 ,<br>
<br>
? ? ? ? ? K_POINTS {automatic}<br>
? ? ? ? ? 7 ?6 ?1 ? ? 0 ?0 ?0<br>
<br>
Can anyone help me?<br>
<br>
Thanks in advance.<br>
?<br>
Mahdi Faghih nasiri<br>
MSC,<br>
Guilan University,<br>
Rasht, Iran.<br>
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Message: 4<br>
Date: Thu, 4 Aug 2011 17:30:12 +0800<br>
From: Robin H <<a href="mailto:robinshy@gmail.com">robinshy@gmail.com</a>><br>
Subject: [Pw_forum] anyone meets the problem like this?<br>
To: <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
Message-ID:<br>
<CALd2EASxekmbfzfZn-znapWWoQKDW+ey2k2W=f4XeFH=<a href="mailto:Sv78gA@mail.gmail.com">Sv78gA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all,anyone who used revPBE to creat PP has meet the warning like this :<br>
!!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!<br>
Message from routine ld1_readin:<br>
US requires at least two energies per channel 4P<br>
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!<br>
<br>
I am anxious to know how to resolve it. Welcome any suggestion.<br>
my input is :<br>
&input<br>
title='Zn'<br>
zed=30.<br>
rel=1,<br>
config='[Ar] 3d10.00 4s1.00 4p1.00',<br>
iswitch=3,<br>
dft='revPBE'<br>
/<br>
&inputp<br>
lloc=1,<br>
pseudotype=3,<br>
tm=.true.,<br>
file_pseudopw='Zn.revPBE.UPF',<br>
/<br>
5<br>
3D 3 2 10.00 0.00 1.80 2.00<br>
3D 3 2 0.00 0.05 1.80 2.00<br>
4S 1 0 1.00 0.00 1.80 2.00<br>
4S 1 0 0.00 0.05 1.80 2.00<br>
4P 2 1 1.00 0.00 1.80 2.10<br>
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<br>
Message: 5<br>
Date: Thu, 4 Aug 2011 02:39:03 -0700 (PDT)<br>
From: zafar rasheed <<a href="mailto:zafartariq2003@yahoo.com">zafartariq2003@yahoo.com</a>><br>
Subject: [Pw_forum] About abbrevations of thermo.f<br>
To: forum forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:1312450743.95871.YahooMailNeo@web65416.mail.ac4.yahoo.com">1312450743.95871.YahooMailNeo@web65416.mail.ac4.yahoo.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
I am calculating thermal properties using example "example_EOS" (thermo program). I get out put but I can not understand the abbrevation "bs.d". Whereas some abbrevations (according to me)<br>
**vol.d ==> P vs. V at various temperatures<br>
**alpha.d ==> Thermal Exancivity Vs T<br>
**bt.d ==> Bulk modulus vs T at various pressures<br>
** Cp.d ==> Cp vs T at various Pressures<br>
** Cv.d ==> Cv vs T at various pressures<br>
** ga.d ==> Thermal gruension Parameter<br>
** stp.d ==> Entrop vs T at various pressures<br>
**AM I RIGHT **<br>
Also tell me what is 4th term in weight (input and input_QHA present in QHA directry of thermo program)<br>
****input*******<br>
#v,#q,#freq,#unit<br>
10,72,6,1<br>
P= -4.2000 V= 128.0000 E= -34.511049940<br>
0.000000000 0.000000000 0.000000000<br>
0.000000000<br>
0.000000000<br>
0.000000000<br>
389.703600000<br>
389.703600000<br>
689.271300000<br>
-0.083333000 0.083333000 -0.083333000<br>
65.161900000<br>
65.161900000<br>
111.638700000<br>
388.319400000<br>
388.319400000<br>
685.533400000<br>
-0.166667000 0.166667000 -0.166667000<br>
125.786900000<br>
125.786900000<br>
218.804400000<br>
384.646500000<br>
384.646500000<br>
674.502500000<br>
.<br>
.<br>
.<br>
.<br>
.<br>
weight<br>
0.0000000 0.0000000 0.0000000 0.0011574 <=== how we can calculate it?<br>
-0.0833333 0.0833333 -0.0833333 0.0092593<br>
-0.1666667 0.1666667 -0.1666667 0.0092593<br>
-0.2500000 0.2500000 -0.2500000 0.0092593<br>
-0.3333333 0.3333333 -0.3333333 0.0092593<br>
-0.4166667 0.4166667 -0.4166667 0.0092593<br>
.......<br>
......<br>
.....<br>
?<br>
<br>
Muhammad Zafar<br>
PhD Scholar<br>
Department of Physics<br>
The Islamia University of Bahawalpur,PakistanBest Regards<br>
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<br>
Message: 6<br>
Date: Thu, 4 Aug 2011 05:50:52 -0400<br>
From: Omololu Akin-Ojo <<a href="mailto:prayerz.omo@gmail.com">prayerz.omo@gmail.com</a>><br>
Subject: [Pw_forum] pw.x seg. faults with EXX<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAEXTJ7RXsBvBZh-i-J=Drh_HsbKOv=<a href="mailto:i8a5Exp9qYhdZiEG6_Ag@mail.gmail.com">i8a5Exp9qYhdZiEG6_Ag@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
Ciao Tutti,<br>
<br>
I am trying to do a calculation with the PBE0 functional. I compiled<br>
pw.x using -DEXX. However, I got the following message when I tried to<br>
run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have<br>
this error but this is obviously not what I want.<br>
Thanks in advance for any help.<br>
<br>
XC functional enforced from input :<br>
Exchange-correlation = PBE0 (6484)<br>
EXX-fraction = 0.25<br>
!!! Any further DFT definition will be discarded<br>
!!! Please, verify this is what you really want !<br>
<br>
file O.pbe-mt.UPF: wavefunction(s) 0S 0P 0D renormalized<br>
<br>
Subspace diagonalization in iterative solution of the eigenvalue problem:<br>
a serial algorithm will be used<br>
<br>
[compute-1-7:09041] *** Process received signal ***<br>
[compute-1-7:09041] Signal: Segmentation fault (11)<br>
[compute-1-7:09041] Signal code: Address not mapped (1)<br>
[compute-1-7:09041] Failing at address: 0x5<br>
<br>
<br>
o.<br>
<br>
Postdoctoral Fellow,<br>
ICTP, Trieste, ITALY<br>
<br>
--<br>
***************** Seek GOD! *************<br>
<br>
<br>
------------------------------<br>
<br>
Message: 7<br>
Date: Thu, 4 Aug 2011 07:04:15 -0400<br>
From: Omololu Akin-Ojo <<a href="mailto:prayerz.omo@gmail.com">prayerz.omo@gmail.com</a>><br>
Subject: Re: [Pw_forum] pw.x seg. faults with EXX<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAEXTJ7TOx%2BM5rB39jH3HhcV%2B-Mgu6EdkY4%2BQGE01zJCk_4yr3w@mail.gmail.com">CAEXTJ7TOx+M5rB39jH3HhcV+-Mgu6EdkY4+QGE01zJCk_4yr3w@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
Ciao ancora Tutti,<br>
<br>
It seems I diagnosed the problem: with the pbe0 hybrid, it seems you<br>
cannot set ecutrho to more than 4 times ecutwfc. I don't know why. The<br>
default seems to be ecutrho = 4 X ecutwfc so I just removed my<br>
specification for ecutrho and it runs without segfault. So far it is<br>
still running.<br>
<br>
Grazie.<br>
<br>
o.<br>
<br>
On Thu, Aug 4, 2011 at 5:50 AM, Omololu Akin-Ojo <<a href="mailto:prayerz.omo@gmail.com">prayerz.omo@gmail.com</a>> wrote:<br>
> Ciao Tutti,<br>
><br>
> I am trying to do a calculation with the PBE0 functional. I compiled<br>
> pw.x using -DEXX. However, I got the following message when I tried to<br>
> run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have<br>
> this error but this is obviously not what I want.<br>
> Thanks in advance for any help.<br>
><br>
> ? ? XC functional enforced from input :<br>
> ? ? Exchange-correlation ? ? ?= PBE0 (6484)<br>
> ? ? EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.25<br>
> ? ? !!! Any further DFT definition will be discarded<br>
> ? ? !!! Please, verify this is what you really want !<br>
><br>
> ? ? file O.pbe-mt.UPF: wavefunction(s) ?0S 0P 0D renormalized<br>
><br>
> ? ? Subspace diagonalization in iterative solution of the eigenvalue problem:<br>
> ? ? a serial algorithm will be used<br>
><br>
> [compute-1-7:09041] *** Process received signal ***<br>
> [compute-1-7:09041] Signal: Segmentation fault (11)<br>
> [compute-1-7:09041] Signal code: Address not mapped (1)<br>
> [compute-1-7:09041] Failing at address: 0x5<br>
><br>
><br>
> o.<br>
><br>
> Postdoctoral Fellow,<br>
> ICTP, Trieste, ITALY<br>
><br>
> --<br>
> ***************** Seek GOD! *************<br>
><br>
<br>
<br>
<br>
--<br>
***************** Seek GOD! *************<br>
<br>
<br>
------------------------------<br>
<br>
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End of Pw_forum Digest, Vol 50, Issue 13<br>
****************************************<br>
</blockquote></div><br>