[Pw_forum] pw.x seg. faults with EXX
Omololu Akin-Ojo
prayerz.omo at gmail.com
Fri Aug 5 08:24:05 CEST 2011
Thank you, Naphtaly, I think I understand your explanation.
It will be nice if the program prints out an appropriate error message
instead of seg-faulting -- this way, others users do not waste their
time trying to fix the problem like I did.
Thanks again.
o.
On Thu, Aug 4, 2011 at 3:07 PM, naphtaly moro <moronaphtaly84 at gmail.com> wrote:
> Dear Omolou
> 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
> Kind Regards
> ==============================================
> OUMA, Cecil Naphtaly Moro
> PhD. Student
> Physics Department, University of Pretoria, South Africa
> Office 5-61, NW-1 Building
> Cell: +27 721385182
> ==============================================
>
> "Clouds are not spheres, mountains are not cones, coastlines are not
> circles,
> and bark is not smooth, nor does lightning travel in a straight line." -
> Benoit Mandelbrot
>
>
>
> On Thu, Aug 4, 2011 at 1:04 PM, <pw_forum-request at pwscf.org> wrote:
>>
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>> Today's Topics:
>>
>> 1. Error (gulzar ahmed)
>> 2. problem in K_point selection. (Mahdi Faqieh nasiri)
>> 3. problem in K_Point selection. (Mahdi Faqieh nasiri)
>> 4. anyone meets the problem like this? (Robin H)
>> 5. About abbrevations of thermo.f (zafar rasheed)
>> 6. pw.x seg. faults with EXX (Omololu Akin-Ojo)
>> 7. Re: pw.x seg. faults with EXX (Omololu Akin-Ojo)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Thu, 4 Aug 2011 13:02:47 +0530
>> From: gulzar ahmed <gulzarahmed61 at gmail.com>
>> Subject: [Pw_forum] Error
>> To: Pw_forum at pwscf.org
>> Message-ID:
>>
>> <CAPc7koC1GHH-LbHq6L64Oz_jwJUkNhtBbUGQYCaR30HdNp7r6w at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> I am getting error in Error: Function 'waveunit' at (1) has no IMPLICIT
>> type
>>
>> --
>> GUL AHMED
>> (M) 99820-94533
>> Save trees. Print Only When Necessary
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>> ------------------------------
>>
>> Message: 2
>> Date: Thu, 4 Aug 2011 01:18:24 -0700 (PDT)
>> From: Mahdi Faqieh nasiri <mahdi_fn109 at yahoo.com>
>> Subject: [Pw_forum] problem in K_point selection.
>> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
>> Message-ID:
>> <1312445904.30602.YahooMailNeo at web43145.mail.sp1.yahoo.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear all,
>>
>> I have an error in output file for scf calculation,?
>>
>>
>> ? ? ? ? k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.0000000), wk = ?
>> 0.0816327
>> ? ? ? ? k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.0000000), wk = ?
>> 0.0816327
>>
>> ? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20, 20,160)
>> ? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15, 15,135)
>> rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of all
>> ranks
>> ? exit status of rank 3: killed by signal 11?
>>
>>
>> how can i fix this error?
>> I think it appear from wrong ?k_point? and ?ecutwfc?.
>> The following is a k_point and ecutwfc:
>>
>> ecutwfc =50 ,
>> ecutrho = 300 ,
>>
>> K_POINTS {automatic}
>> 7 ?6 ?1 ? ? 0 ?0 ?0
>>
>> Can anyone help me?
>>
>> Thanks in advance.
>> ?
>> Mahdi Faghih nasiri
>> MSC,
>> Guilan University,
>> Rasht, Iran.
>> -------------- next part --------------
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>> ------------------------------
>>
>> Message: 3
>> Date: Thu, 4 Aug 2011 01:18:23 -0700 (PDT)
>> From: Mahdi Faqieh nasiri <mahdi_fn109 at yahoo.com>
>> Subject: [Pw_forum] problem in K_Point selection.
>> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
>> Message-ID:
>> <1312445903.55358.YahooMailNeo at web43131.mail.sp1.yahoo.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> I have an error in output file for scf calculation,?
>>
>>
>> ? ? ? ? ?k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.0000000), wk = ?
>> 0.0816327
>> ? ? ? ? ?k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.0000000), wk = ?
>> 0.0816327
>>
>> ? ? ? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20,
>> 20,160)
>> ? ? ? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15,
>> 15,135)
>> ? ? ? ? ?rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of
>> all ranks
>> ? ? ? ? ?exit status of rank 3: killed by signal 11?
>>
>>
>> how can i fix this error?
>> I think it appear from wrong ?k_point? and ?ecutwfc?.
>> The following is a k_point and ecutwfc:
>>
>> ? ? ? ? ? ecutwfc =50 ,
>> ? ? ? ? ? ecutrho = 300 ,
>>
>> ? ? ? ? ? K_POINTS {automatic}
>> ? ? ? ? ? 7 ?6 ?1 ? ? 0 ?0 ?0
>>
>> Can anyone help me?
>>
>> Thanks in advance.
>> ?
>> Mahdi Faghih nasiri
>> MSC,
>> Guilan University,
>> Rasht, Iran.
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
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>>
>> ------------------------------
>>
>> Message: 4
>> Date: Thu, 4 Aug 2011 17:30:12 +0800
>> From: Robin H <robinshy at gmail.com>
>> Subject: [Pw_forum] anyone meets the problem like this?
>> To: Pw_forum at pwscf.org
>> Message-ID:
>>
>> <CALd2EASxekmbfzfZn-znapWWoQKDW+ey2k2W=f4XeFH=Sv78gA at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear all,anyone who used revPBE to creat PP has meet the warning like this
>> :
>> !!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!
>> Message from routine ld1_readin:
>> US requires at least two energies per channel 4P
>> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
>>
>> I am anxious to know how to resolve it. Welcome any suggestion.
>> my input is :
>> &input
>> title='Zn'
>> zed=30.
>> rel=1,
>> config='[Ar] 3d10.00 4s1.00 4p1.00',
>> iswitch=3,
>> dft='revPBE'
>> /
>> &inputp
>> lloc=1,
>> pseudotype=3,
>> tm=.true.,
>> file_pseudopw='Zn.revPBE.UPF',
>> /
>> 5
>> 3D 3 2 10.00 0.00 1.80 2.00
>> 3D 3 2 0.00 0.05 1.80 2.00
>> 4S 1 0 1.00 0.00 1.80 2.00
>> 4S 1 0 0.00 0.05 1.80 2.00
>> 4P 2 1 1.00 0.00 1.80 2.10
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 5
>> Date: Thu, 4 Aug 2011 02:39:03 -0700 (PDT)
>> From: zafar rasheed <zafartariq2003 at yahoo.com>
>> Subject: [Pw_forum] About abbrevations of thermo.f
>> To: forum forum <pw_forum at pwscf.org>
>> Message-ID:
>> <1312450743.95871.YahooMailNeo at web65416.mail.ac4.yahoo.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> 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)
>> **vol.d ==> P vs. V at various temperatures
>> **alpha.d ==> Thermal Exancivity Vs T
>> **bt.d ==> Bulk modulus vs T at various pressures
>> ** Cp.d ==> Cp vs T at various Pressures
>> ** Cv.d ==> Cv vs T at various pressures
>> ** ga.d ==> Thermal gruension Parameter
>> ** stp.d ==> Entrop vs T at various pressures
>> **AM I RIGHT **
>> Also tell me what is 4th term in weight (input and input_QHA present in
>> QHA directry of thermo program)
>> ****input*******
>> #v,#q,#freq,#unit
>> 10,72,6,1
>> P= -4.2000 V= 128.0000 E= -34.511049940
>> 0.000000000 0.000000000 0.000000000
>> 0.000000000
>> 0.000000000
>> 0.000000000
>> 389.703600000
>> 389.703600000
>> 689.271300000
>> -0.083333000 0.083333000 -0.083333000
>> 65.161900000
>> 65.161900000
>> 111.638700000
>> 388.319400000
>> 388.319400000
>> 685.533400000
>> -0.166667000 0.166667000 -0.166667000
>> 125.786900000
>> 125.786900000
>> 218.804400000
>> 384.646500000
>> 384.646500000
>> 674.502500000
>> .
>> .
>> .
>> .
>> .
>> weight
>> 0.0000000 0.0000000 0.0000000 0.0011574 <=== how we can calculate it?
>> -0.0833333 0.0833333 -0.0833333 0.0092593
>> -0.1666667 0.1666667 -0.1666667 0.0092593
>> -0.2500000 0.2500000 -0.2500000 0.0092593
>> -0.3333333 0.3333333 -0.3333333 0.0092593
>> -0.4166667 0.4166667 -0.4166667 0.0092593
>> .......
>> ......
>> .....
>> ?
>>
>> Muhammad Zafar
>> PhD Scholar
>> Department of Physics
>> The Islamia University of Bahawalpur,PakistanBest Regards
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>> ------------------------------
>>
>> Message: 6
>> Date: Thu, 4 Aug 2011 05:50:52 -0400
>> From: Omololu Akin-Ojo <prayerz.omo at gmail.com>
>> Subject: [Pw_forum] pw.x seg. faults with EXX
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>>
>> <CAEXTJ7RXsBvBZh-i-J=Drh_HsbKOv=i8a5Exp9qYhdZiEG6_Ag at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> Ciao Tutti,
>>
>> I am trying to do a calculation with the PBE0 functional. I compiled
>> pw.x using -DEXX. However, I got the following message when I tried to
>> run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have
>> this error but this is obviously not what I want.
>> Thanks in advance for any help.
>>
>> XC functional enforced from input :
>> Exchange-correlation = PBE0 (6484)
>> EXX-fraction = 0.25
>> !!! Any further DFT definition will be discarded
>> !!! Please, verify this is what you really want !
>>
>> file O.pbe-mt.UPF: wavefunction(s) 0S 0P 0D renormalized
>>
>> Subspace diagonalization in iterative solution of the eigenvalue
>> problem:
>> a serial algorithm will be used
>>
>> [compute-1-7:09041] *** Process received signal ***
>> [compute-1-7:09041] Signal: Segmentation fault (11)
>> [compute-1-7:09041] Signal code: Address not mapped (1)
>> [compute-1-7:09041] Failing at address: 0x5
>>
>>
>> o.
>>
>> Postdoctoral Fellow,
>> ICTP, Trieste, ITALY
>>
>> --
>> ***************** Seek GOD! *************
>>
>>
>> ------------------------------
>>
>> Message: 7
>> Date: Thu, 4 Aug 2011 07:04:15 -0400
>> From: Omololu Akin-Ojo <prayerz.omo at gmail.com>
>> Subject: Re: [Pw_forum] pw.x seg. faults with EXX
>> To: PWSCF Forum <pw_forum at pwscf.org>
>> Message-ID:
>>
>> <CAEXTJ7TOx+M5rB39jH3HhcV+-Mgu6EdkY4+QGE01zJCk_4yr3w at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> Ciao ancora Tutti,
>>
>> It seems I diagnosed the problem: with the pbe0 hybrid, it seems you
>> cannot set ecutrho to more than 4 times ecutwfc. I don't know why. The
>> default seems to be ecutrho = 4 X ecutwfc so I just removed my
>> specification for ecutrho and it runs without segfault. So far it is
>> still running.
>>
>> Grazie.
>>
>> o.
>>
>> On Thu, Aug 4, 2011 at 5:50 AM, Omololu Akin-Ojo <prayerz.omo at gmail.com>
>> wrote:
>> > Ciao Tutti,
>> >
>> > I am trying to do a calculation with the PBE0 functional. I compiled
>> > pw.x using -DEXX. However, I got the following message when I tried to
>> > run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have
>> > this error but this is obviously not what I want.
>> > Thanks in advance for any help.
>> >
>> > ? ? XC functional enforced from input :
>> > ? ? Exchange-correlation ? ? ?= PBE0 (6484)
>> > ? ? EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.25
>> > ? ? !!! Any further DFT definition will be discarded
>> > ? ? !!! Please, verify this is what you really want !
>> >
>> > ? ? file O.pbe-mt.UPF: wavefunction(s) ?0S 0P 0D renormalized
>> >
>> > ? ? Subspace diagonalization in iterative solution of the eigenvalue
>> > problem:
>> > ? ? a serial algorithm will be used
>> >
>> > [compute-1-7:09041] *** Process received signal ***
>> > [compute-1-7:09041] Signal: Segmentation fault (11)
>> > [compute-1-7:09041] Signal code: Address not mapped (1)
>> > [compute-1-7:09041] Failing at address: 0x5
>> >
>> >
>> > o.
>> >
>> > Postdoctoral Fellow,
>> > ICTP, Trieste, ITALY
>> >
>> > --
>> > ***************** Seek GOD! *************
>> >
>>
>>
>>
>> --
>> ***************** Seek GOD! *************
>>
>>
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>>
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