<div dir="ltr">Dear Prof. Baroni,<br><div><br></div><div>I want to calculate the spin constant
coupling for an isolated atom (Wss, Wsp, Wsd, Wps, Wpp, Wpd, Wds, Wdp,
Wdd), using equation 2.7 from <span style="font-size:14.94px;font-family:serif">Phys</span><span style="font-size:14.94px;font-family:serif">.</span><span style="font-size:14.94px;font-family:serif">Chem</span><span style="font-size:14.94px;font-family:serif">.</span><span style="font-size:14.94px;font-family:serif">Chem</span><span style="font-size:14.94px;font-family:serif">.</span><span style="font-size:14.94px;font-family:serif">Phys</span><span style="font-size:14.94px;font-family:serif">., 2001,</span><span style="font-size:14.94px;font-family:serif">3</span><span style="font-size:14.94px;font-family:serif">, 5109</span><span style="font-size:14.94px;font-family:serif">.</span><br></div><div><span style="font-size:14.94px;font-family:serif">Wll'=1/2(Elup/nl'up - Eldown/nl'down)</span></div><div><span style="font-size:14.94px;font-family:serif">Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic occupation number</span></div><div><span style="font-size:14.94px;font-family:serif"><br></span></div><div><span style="font-size:14.94px;font-family:serif">Thank you</span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mar. 16 févr. 2021 à 12:01, <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: Fwd: error with qe 6.5 (Giuseppe Mattioli)<br>
2. Re: Fwd: error with qe 6.5 (Jos? Carlos Conesa Cegarra)<br>
3. Error in routine cdiaghg (1): problems computing cholesky<br>
(Bhumika Longakshi)<br>
4. Re: Error in routine cdiaghg (1): problems computing cholesky<br>
(Robert Stanton)<br>
5. Re: Error in routine cdiaghg (1): problems computing cholesky<br>
(Arka Prava Sarkar)<br>
6. Re: Error in routine cdiaghg (1): problems computing cholesky<br>
(Bhumika Longakshi)<br>
7. qe-6.4.1-qmcpack vs qe-6.7 Performace? (Stephen Zhang)<br>
8. Re: Error in routine cdiaghg (1): problems computing cholesky<br>
(Paolo Giannozzi)<br>
9. Re: qe-6.4.1-qmcpack vs qe-6.7 Performace? (Paolo Giannozzi)<br>
10. Re: Error in routine cdiaghg (1): problems computing cholesky<br>
(Lorenzo Paulatto)<br>
11. KS eigenvalues (taoufik espresso)<br>
12. Re: KS eigenvalues (Stefano Baroni)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 15 Feb 2021 12:46:33 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Fwd: error with qe 6.5<br>
Message-ID:<br>
<<a href="mailto:20210215124633.Horde.6bbwrCm8Mya3JBvfs659fuO@webmail.sic.rm.cnr.it" target="_blank">20210215124633.Horde.6bbwrCm8Mya3JBvfs659fuO@webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes<br>
<br>
<br>
Dear Jos?<br>
<br>
Maybe you are mistaking ecutwfc (in namelist &system) with conv_thr <br>
(in namelist &electrons). The former is the wavefunction cutoff (in <br>
Ry). Its generally meaningful values, depending on pseudopotential <br>
type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly <br>
small. The latter is the convergence threshold for wavefunctions in <br>
the iterative scf steps. Its default value is 1.0D-6 and may be <br>
lowered down to 1.0D-10 for different kinds of general-purpose <br>
calculation.<br>
<br>
Without seeing sssp convergence tests, I would expect for your <br>
pseudopotentials values around<br>
<br>
ecutwfc=40~60 Ry<br>
ecutrho=320~600 Ry<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Jos? Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>>:<br>
<br>
> I mean,<br>
><br>
> ecutwfc=1.0D-8<br>
><br>
> JC Conesa<br>
><br>
> El 14/02/2021 a las 20:38, Paolo Giannozzi escribi?:<br>
>> "decreasing" ?<br>
>><br>
>> On Sun, Feb 14, 2021 at 8:16 PM Jos? Carlos Conesa Cegarra <br>
>> <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a> <mailto:<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>>> wrote:<br>
>><br>
>> Dear all,<br>
>><br>
>> Even decreasing ecutwfc by two orders of magnitude the error<br>
>> remains the same. The PBE pseudopotentials are those included in<br>
>><br>
>> <a href="https://www.materialscloud.org/discover/sssp/table/" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/table/</a><br>
>> <<a href="https://www.materialscloud.org/discover/sssp/table/" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/table/</a>><br>
>><br>
>> Please help.<br>
>><br>
>> -------- Mensaje reenviado --------<br>
>> Asunto: [QE-users] error with qe 6.5<br>
>> Fecha: Fri, 12 Feb 2021 13:49:24 +0100<br>
>> De: Jos? Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>><br>
>> <mailto:<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>><br>
>> Responder a: Quantum ESPRESSO users Forum<br>
>> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>> Para: Quantum ESPRESSO users Forum<br>
>> <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>><br>
>><br>
>><br>
>> Dear all,<br>
>><br>
>> I have found (several times) this error with qe-6.5:<br>
>><br>
>> <br>
>> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>> ???? Error in routine allocate_fft (1):<br>
>> ???? wrong ngm<br>
>> <br>
>> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> ???? stopping ...<br>
>><br>
>> The input file is attached. Please help<br>
>><br>
>> -- Jos? C. Conesa<br>
>> Research Professor<br>
>> Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
>> Marie Curie, 2; Campus de Cantoblanco<br>
>> 28028 Madrid (Spain)<br>
>> Phone +34 915854766<br>
>><br>
>><br>
>><br>
>> -- El software de antivirus Avast ha analizado este correo <br>
>> electr?nico en busca de virus.<br>
>> <a href="https://www.avast.com/antivirus" rel="noreferrer" target="_blank">https://www.avast.com/antivirus</a> <<a href="https://www.avast.com/antivirus" rel="noreferrer" target="_blank">https://www.avast.com/antivirus</a>><br>
>><br>
>><br>
>> <br>
>> <<a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient" rel="noreferrer" target="_blank">https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient</a>><br>
>> Libre de virus. <a href="http://www.avast.com" rel="noreferrer" target="_blank">www.avast.com</a><br>
>> <br>
>> <<a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient" rel="noreferrer" target="_blank">https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient</a>><br>
>><br>
>><br>
>> <#m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><br>
>> <<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a>><br>
>><br>
>><br>
>><br>
>> -- <br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
>> Phone +39-0432-558216, fax +39-0432-558222<br>
>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
> -- <br>
> Jos? C. Conesa<br>
> Research Professor<br>
> Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
> Marie Curie, 2; Campus de Cantoblanco<br>
> 28028 Madrid (Spain)<br>
> Phone +34 915854766<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Mon, 15 Feb 2021 13:33:17 +0100<br>
From: Jos? Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Fwd: error with qe 6.5<br>
Message-ID: <<a href="mailto:3ed6b90a-9f47-7384-3c9d-af2f6ab681ca@icp.csic.es" target="_blank">3ed6b90a-9f47-7384-3c9d-af2f6ab681ca@icp.csic.es</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Dear all,<br>
<br>
Indeed I mistakedly confounded the conv_thr and ecutwfc values. Looking <br>
at the instructions I see now that ecutwfc is a value in Rydbergs. One <br>
reason for my mistake is that the ecutwfc values suggested for Co and Sn <br>
in the pseudos I used are 0.00 Ry; I did not go further, if I had looked <br>
for the pseudos of Ge and N I would have seen that the suggested values <br>
are around 40 Ry.<br>
<br>
I will change the ecutwfc values to an average of those given by <br>
Giuseppe, and might test a few others.<br>
<br>
Thanks to all,<br>
<br>
Jos? C. Conesa<br>
<br>
El 15/02/2021 a las 12:46, Giuseppe Mattioli escribi?:<br>
><br>
> Dear Jos?<br>
><br>
> Maybe you are mistaking ecutwfc (in namelist &system) with conv_thr <br>
> (in namelist &electrons). The former is the wavefunction cutoff (in <br>
> Ry). Its generally meaningful values, depending on pseudopotential <br>
> type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly <br>
> small. The latter is the convergence threshold for wavefunctions in <br>
> the iterative scf steps. Its default value is 1.0D-6 and may be <br>
> lowered down to 1.0D-10 for different kinds of general-purpose <br>
> calculation.<br>
><br>
> Without seeing sssp convergence tests, I would expect for your <br>
> pseudopotentials values around<br>
><br>
> ecutwfc=40~60 Ry<br>
> ecutrho=320~600 Ry<br>
><br>
> HTH<br>
> Giuseppe<br>
><br>
> Quoting Jos? Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>>:<br>
><br>
>> I mean,<br>
>><br>
>> ecutwfc=1.0D-8<br>
>><br>
>> JC Conesa<br>
>><br>
>> El 14/02/2021 a las 20:38, Paolo Giannozzi escribi?:<br>
>>> "decreasing" ?<br>
>>><br>
>>> On Sun, Feb 14, 2021 at 8:16 PM Jos? Carlos Conesa Cegarra <br>
>>> <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a> <mailto:<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>>> wrote:<br>
>>><br>
>>> ?? Dear all,<br>
>>><br>
>>> ?? Even decreasing ecutwfc by two orders of magnitude the error<br>
>>> ?? remains the same. The PBE pseudopotentials are those included in<br>
>>><br>
>>> ?? <a href="https://www.materialscloud.org/discover/sssp/table/" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/table/</a><br>
>>> ?? <<a href="https://www.materialscloud.org/discover/sssp/table/" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/table/</a>><br>
>>><br>
>>> ?? Please help.<br>
>>><br>
>>> ?? -------- Mensaje reenviado --------<br>
>>> ?? Asunto:???? [QE-users] error with qe 6.5<br>
>>> ?? Fecha:???? Fri, 12 Feb 2021 13:49:24 +0100<br>
>>> ?? De:???? Jos? Carlos Conesa Cegarra <<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>><br>
>>> ?? <mailto:<a href="mailto:jcconesa@icp.csic.es" target="_blank">jcconesa@icp.csic.es</a>><br>
>>> ?? Responder a:???? Quantum ESPRESSO users Forum<br>
>>> ?? <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>>> ?? <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>>> ?? Para:???? Quantum ESPRESSO users Forum<br>
>>> ?? <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>>> ?? <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>>><br>
>>><br>
>>><br>
>>> ?? Dear all,<br>
>>><br>
>>> ?? I have found (several times) this error with qe-6.5:<br>
>>><br>
>>> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>> ?? ???? Error in routine allocate_fft (1):<br>
>>> ?? ???? wrong ngm<br>
>>> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>><br>
>>> ?? ???? stopping ...<br>
>>><br>
>>> ?? The input file is attached. Please help<br>
>>><br>
>>> ?? --???? Jos? C. Conesa<br>
>>> ?? Research Professor<br>
>>> ?? Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
>>> ?? Marie Curie, 2; Campus de Cantoblanco<br>
>>> ?? 28028 Madrid (Spain)<br>
>>> ?? Phone +34 915854766<br>
>>><br>
>>><br>
>>><br>
>>> ?? --???? El software de antivirus Avast ha analizado este correo <br>
>>> electr?nico en busca de virus.<br>
>>> ?? <a href="https://www.avast.com/antivirus" rel="noreferrer" target="_blank">https://www.avast.com/antivirus</a> <<a href="https://www.avast.com/antivirus" rel="noreferrer" target="_blank">https://www.avast.com/antivirus</a>><br>
>>><br>
>>><br>
>>> <<a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient" rel="noreferrer" target="_blank">https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient</a>><br>
>>> ?????? Libre de virus. <a href="http://www.avast.com" rel="noreferrer" target="_blank">www.avast.com</a><br>
>>> <<a href="https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient" rel="noreferrer" target="_blank">https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient</a>><br>
>>><br>
>>><br>
>>> <#m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2><br>
>>> ?? _______________________________________________<br>
>>> ?? Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><br>
>>> ?? <<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">http://www.max-centre.eu</a>>)<br>
>>> ?? users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>>> ?? <mailto:<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
>>> ?? <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>>> <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a>><br>
>>><br>
>>><br>
>>><br>
>>> -- <br>
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
>>> Phone +39-0432-558216, fax +39-0432-558222<br>
>>><br>
>>><br>
>>> _______________________________________________<br>
>>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>><br>
>> -- <br>
>> Jos? C. Conesa<br>
>> Research Professor<br>
>> Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
>> Marie Curie, 2; Campus de Cantoblanco<br>
>> 28028 Madrid (Spain)<br>
>> Phone +34 915854766<br>
><br>
><br>
><br>
> GIUSEPPE MATTIOLI<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> Via Salaria Km 29,300 - C.P. 10<br>
> I-00015 - Monterotondo Scalo (RM)<br>
> Mob (*preferred*) +39 373 7305625<br>
> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
> E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
-- <br>
Jos? C. Conesa<br>
Research Professor<br>
Instituto de Cat?lisis y Petroleoqu?mica, CSIC<br>
Marie Curie, 2; Campus de Cantoblanco<br>
28028 Madrid (Spain)<br>
Phone +34 915854766<br>
<br>
<br>
-- <br>
El software de antivirus Avast ha analizado este correo electr?nico en busca de virus.<br>
<a href="https://www.avast.com/antivirus" rel="noreferrer" target="_blank">https://www.avast.com/antivirus</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Mon, 15 Feb 2021 22:37:54 +0530<br>
From: Bhumika Longakshi <<a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Error in routine cdiaghg (1): problems computing<br>
cholesky<br>
Message-ID:<br>
<CAMCUXC=_<a href="mailto:GkfQ_EmDOVvaS4uEXUZb65nCAwbLGKXBDB5tPJU-vA@mail.gmail.com" target="_blank">GkfQ_EmDOVvaS4uEXUZb65nCAwbLGKXBDB5tPJU-vA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All,<br>
<br>
I have been trying to do BOMD simulation but it is giving me an error<br>
message: Error in routine cdiaghg (1): problems computing cholesky<br>
<br>
Below is the input script and the output message. Can you please help me<br>
with this?<br>
<br>
&control<br>
calculation = 'relax'<br>
prefix = 'ni'<br>
outdir='./outdir'<br>
pseudo_dir = '/home/grp/1/pseudo/'<br>
etot_conv_thr = 1e-6<br>
forc_conv_thr = 1e-5<br>
/<br>
&system<br>
ibrav=2,<br>
a=7.01159, b=7.01159, c=10.51739,<br>
nat=48, ntyp=1,<br>
ecutwfc=75, ecutrho = 476<br>
occupations='smearing', smearing='gaussian', degauss=0.01<br>
nspin=2<br>
starting_magnetization(1)=0.1<br>
/<br>
&electrons<br>
conv_thr=1e-8<br>
/<br>
&ions<br>
ion_dynamics='bfgs'<br>
/<br>
&cell<br>
cell_dofree='ibrav'<br>
/<br>
ATOMIC_SPECIES<br>
Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS (alat)<br>
Ni 0.000000000 0.000000000 0.000000000<br>
Ni 0.000000000 0.000000000 3.505798126<br>
Ni 0.000000000 0.000000000 7.011596253<br>
Ni 0.000000000 3.505798101 0.000000000<br>
Ni 0.000000000 3.505798101 3.505798126<br>
Ni 0.000000000 3.505798101 7.011596253<br>
Ni 3.505798101 0.000000000 0.000000000<br>
Ni 3.505798101 0.000000000 3.505798126<br>
Ni 3.505798101 0.000000000 7.011596253<br>
Ni 3.505798101 3.505798101 0.000000000<br>
Ni 3.505798101 3.505798101 3.505798126<br>
Ni 3.505798101 3.505798101 7.011596253<br>
Ni 0.000000000 1.752899051 1.752899063<br>
Ni 0.000000000 1.752899051 5.258697033<br>
Ni 0.000000000 1.752899051 8.764494846<br>
Ni 0.000000000 5.258697152 1.752899063<br>
Ni 0.000000000 5.258697152 5.258697033<br>
Ni 0.000000000 5.258697152 8.764494846<br>
Ni 3.505798101 1.752899051 1.752899063<br>
Ni 3.505798101 1.752899051 5.258697033<br>
Ni 3.505798101 1.752899051 8.764494846<br>
Ni 3.505798101 5.258697152 1.752899063<br>
Ni 3.505798101 5.258697152 5.258697033<br>
Ni 3.505798101 5.258697152 8.764494846<br>
Ni 1.752899051 0.000000000 1.752899063<br>
Ni 1.752899051 0.000000000 5.258697033<br>
Ni 1.752899051 0.000000000 8.764494846<br>
Ni 1.752899051 3.505798101 1.752899063<br>
Ni 1.752899051 3.505798101 5.258697033<br>
Ni 1.752899051 3.505798101 8.764494846<br>
Ni 5.258697152 0.000000000 1.752899063<br>
Ni 5.258697152 0.000000000 5.258697033<br>
Ni 5.258697152 0.000000000 8.764494846<br>
Ni 5.258697152 3.505798101 1.752899063<br>
Ni 5.258697152 3.505798101 5.258697033<br>
Ni 5.258697152 3.505798101 8.764494846<br>
Ni 1.752899051 1.752899051 0.000000000<br>
Ni 1.752899051 1.752899051 3.505798126<br>
Ni 1.752899051 1.752899051 7.011596253<br>
Ni 1.752899051 5.258697152 0.000000000<br>
Ni 1.752899051 5.258697152 3.505798126<br>
Ni 1.752899051 5.258697152 7.011596253<br>
Ni 5.258697152 1.752899051 0.000000000<br>
Ni 5.258697152 1.752899051 3.505798126<br>
Ni 5.258697152 1.752899051 7.011596253<br>
Ni 5.258697152 5.258697152 0.000000000<br>
Ni 5.258697152 5.258697152 3.505798126<br>
Ni 5.258697152 5.258697152 7.011596253<br>
<br>
K_POINTS (automatic)<br>
1 1 1 0 0 0<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine cdiaghg (1):<br>
problems computing cholesky<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
Thank You.<br>
<br>
Regards,<br>
Bhumika Longakshi<br>
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<br>
Message: 4<br>
Date: Mon, 15 Feb 2021 13:08:54 -0500<br>
From: Robert Stanton <<a href="mailto:stantor@clarkson.edu" target="_blank">stantor@clarkson.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error in routine cdiaghg (1): problems<br>
computing cholesky<br>
Message-ID:<br>
<CABYtNnFCPTGrth4Xk9+z52NmZchdgpxCQm7Qa-smBRkcdG=<a href="mailto:gaA@mail.gmail.com" target="_blank">gaA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello Bhumika,<br>
<br>
This cholesky issue can happen when the input geometry is problematic.<br>
I believe in your case you have some atoms overlapping in the periodic<br>
images. You can double check this with a GUI/visualizer if needed, or use<br>
the materialscloud resource to generate input directly from your geometry<br>
file. Hope this helps.<br>
<br>
Regards,<br>
Robert Stanton<br>
Graduate Student<br>
Clarkson University<br>
<br>
On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <<br>
<a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>> wrote:<br>
<br>
> Dear All,<br>
><br>
> I have been trying to do BOMD simulation but it is giving me an error<br>
> message: Error in routine cdiaghg (1): problems computing cholesky<br>
><br>
> Below is the input script and the output message. Can you please help me<br>
> with this?<br>
><br>
> &control<br>
> calculation = 'relax'<br>
> prefix = 'ni'<br>
> outdir='./outdir'<br>
> pseudo_dir = '/home/grp/1/pseudo/'<br>
> etot_conv_thr = 1e-6<br>
> forc_conv_thr = 1e-5<br>
> /<br>
> &system<br>
> ibrav=2,<br>
> a=7.01159, b=7.01159, c=10.51739,<br>
> nat=48, ntyp=1,<br>
> ecutwfc=75, ecutrho = 476<br>
> occupations='smearing', smearing='gaussian', degauss=0.01<br>
> nspin=2<br>
> starting_magnetization(1)=0.1<br>
> /<br>
> &electrons<br>
> conv_thr=1e-8<br>
> /<br>
> &ions<br>
> ion_dynamics='bfgs'<br>
> /<br>
> &cell<br>
> cell_dofree='ibrav'<br>
> /<br>
> ATOMIC_SPECIES<br>
> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS (alat)<br>
> Ni 0.000000000 0.000000000 0.000000000<br>
> Ni 0.000000000 0.000000000 3.505798126<br>
> Ni 0.000000000 0.000000000 7.011596253<br>
> Ni 0.000000000 3.505798101 0.000000000<br>
> Ni 0.000000000 3.505798101 3.505798126<br>
> Ni 0.000000000 3.505798101 7.011596253<br>
> Ni 3.505798101 0.000000000 0.000000000<br>
> Ni 3.505798101 0.000000000 3.505798126<br>
> Ni 3.505798101 0.000000000 7.011596253<br>
> Ni 3.505798101 3.505798101 0.000000000<br>
> Ni 3.505798101 3.505798101 3.505798126<br>
> Ni 3.505798101 3.505798101 7.011596253<br>
> Ni 0.000000000 1.752899051 1.752899063<br>
> Ni 0.000000000 1.752899051 5.258697033<br>
> Ni 0.000000000 1.752899051 8.764494846<br>
> Ni 0.000000000 5.258697152 1.752899063<br>
> Ni 0.000000000 5.258697152 5.258697033<br>
> Ni 0.000000000 5.258697152 8.764494846<br>
> Ni 3.505798101 1.752899051 1.752899063<br>
> Ni 3.505798101 1.752899051 5.258697033<br>
> Ni 3.505798101 1.752899051 8.764494846<br>
> Ni 3.505798101 5.258697152 1.752899063<br>
> Ni 3.505798101 5.258697152 5.258697033<br>
> Ni 3.505798101 5.258697152 8.764494846<br>
> Ni 1.752899051 0.000000000 1.752899063<br>
> Ni 1.752899051 0.000000000 5.258697033<br>
> Ni 1.752899051 0.000000000 8.764494846<br>
> Ni 1.752899051 3.505798101 1.752899063<br>
> Ni 1.752899051 3.505798101 5.258697033<br>
> Ni 1.752899051 3.505798101 8.764494846<br>
> Ni 5.258697152 0.000000000 1.752899063<br>
> Ni 5.258697152 0.000000000 5.258697033<br>
> Ni 5.258697152 0.000000000 8.764494846<br>
> Ni 5.258697152 3.505798101 1.752899063<br>
> Ni 5.258697152 3.505798101 5.258697033<br>
> Ni 5.258697152 3.505798101 8.764494846<br>
> Ni 1.752899051 1.752899051 0.000000000<br>
> Ni 1.752899051 1.752899051 3.505798126<br>
> Ni 1.752899051 1.752899051 7.011596253<br>
> Ni 1.752899051 5.258697152 0.000000000<br>
> Ni 1.752899051 5.258697152 3.505798126<br>
> Ni 1.752899051 5.258697152 7.011596253<br>
> Ni 5.258697152 1.752899051 0.000000000<br>
> Ni 5.258697152 1.752899051 3.505798126<br>
> Ni 5.258697152 1.752899051 7.011596253<br>
> Ni 5.258697152 5.258697152 0.000000000<br>
> Ni 5.258697152 5.258697152 3.505798126<br>
> Ni 5.258697152 5.258697152 7.011596253<br>
><br>
> K_POINTS (automatic)<br>
> 1 1 1 0 0 0<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine cdiaghg (1):<br>
> problems computing cholesky<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> Thank You.<br>
><br>
> Regards,<br>
> Bhumika Longakshi<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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<br>
Message: 5<br>
Date: Mon, 15 Feb 2021 23:44:01 +0530<br>
From: Arka Prava Sarkar <<a href="mailto:sarkar.arkaprava200@gmail.com" target="_blank">sarkar.arkaprava200@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error in routine cdiaghg (1): problems<br>
computing cholesky<br>
Message-ID:<br>
<CAMedUioGJKPVnLptj0LG22=<a href="mailto:o3wh7D_dOyiWiiRrTU2Yqht8rBw@mail.gmail.com" target="_blank">o3wh7D_dOyiWiiRrTU2Yqht8rBw@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi,<br>
Please check the geometry of the system for overlapping images, as well as<br>
your 'ibrav'. ibrav = 2 indicates that your system is fcc, but the<br>
parameters you have entered is not correctly representing a cubic lattice.<br>
<br>
Arka Prava Sarkar<br>
Junior Research Fellow<br>
Centre for Computational and Data Science (CCDS)<br>
Indian Institute of Technology, Kharagpur<br>
West Bengal -721302<br>
India<br>
<br>
On Mon, 15 Feb, 2021, 11:39 pm Robert Stanton, <<a href="mailto:stantor@clarkson.edu" target="_blank">stantor@clarkson.edu</a>> wrote:<br>
<br>
> Hello Bhumika,<br>
><br>
> This cholesky issue can happen when the input geometry is<br>
> problematic. I believe in your case you have some atoms overlapping in the<br>
> periodic images. You can double check this with a GUI/visualizer if needed,<br>
> or use the materialscloud resource to generate input directly from your<br>
> geometry file. Hope this helps.<br>
><br>
> Regards,<br>
> Robert Stanton<br>
> Graduate Student<br>
> Clarkson University<br>
><br>
> On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <<br>
> <a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>> wrote:<br>
><br>
>> Dear All,<br>
>><br>
>> I have been trying to do BOMD simulation but it is giving me an error<br>
>> message: Error in routine cdiaghg (1): problems computing cholesky<br>
>><br>
>> Below is the input script and the output message. Can you please help me<br>
>> with this?<br>
>><br>
>> &control<br>
>> calculation = 'relax'<br>
>> prefix = 'ni'<br>
>> outdir='./outdir'<br>
>> pseudo_dir = '/home/grp/1/pseudo/'<br>
>> etot_conv_thr = 1e-6<br>
>> forc_conv_thr = 1e-5<br>
>> /<br>
>> &system<br>
>> ibrav=2,<br>
>> a=7.01159, b=7.01159, c=10.51739,<br>
>> nat=48, ntyp=1,<br>
>> ecutwfc=75, ecutrho = 476<br>
>> occupations='smearing', smearing='gaussian', degauss=0.01<br>
>> nspin=2<br>
>> starting_magnetization(1)=0.1<br>
>> /<br>
>> &electrons<br>
>> conv_thr=1e-8<br>
>> /<br>
>> &ions<br>
>> ion_dynamics='bfgs'<br>
>> /<br>
>> &cell<br>
>> cell_dofree='ibrav'<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
>> ATOMIC_POSITIONS (alat)<br>
>> Ni 0.000000000 0.000000000 0.000000000<br>
>> Ni 0.000000000 0.000000000 3.505798126<br>
>> Ni 0.000000000 0.000000000 7.011596253<br>
>> Ni 0.000000000 3.505798101 0.000000000<br>
>> Ni 0.000000000 3.505798101 3.505798126<br>
>> Ni 0.000000000 3.505798101 7.011596253<br>
>> Ni 3.505798101 0.000000000 0.000000000<br>
>> Ni 3.505798101 0.000000000 3.505798126<br>
>> Ni 3.505798101 0.000000000 7.011596253<br>
>> Ni 3.505798101 3.505798101 0.000000000<br>
>> Ni 3.505798101 3.505798101 3.505798126<br>
>> Ni 3.505798101 3.505798101 7.011596253<br>
>> Ni 0.000000000 1.752899051 1.752899063<br>
>> Ni 0.000000000 1.752899051 5.258697033<br>
>> Ni 0.000000000 1.752899051 8.764494846<br>
>> Ni 0.000000000 5.258697152 1.752899063<br>
>> Ni 0.000000000 5.258697152 5.258697033<br>
>> Ni 0.000000000 5.258697152 8.764494846<br>
>> Ni 3.505798101 1.752899051 1.752899063<br>
>> Ni 3.505798101 1.752899051 5.258697033<br>
>> Ni 3.505798101 1.752899051 8.764494846<br>
>> Ni 3.505798101 5.258697152 1.752899063<br>
>> Ni 3.505798101 5.258697152 5.258697033<br>
>> Ni 3.505798101 5.258697152 8.764494846<br>
>> Ni 1.752899051 0.000000000 1.752899063<br>
>> Ni 1.752899051 0.000000000 5.258697033<br>
>> Ni 1.752899051 0.000000000 8.764494846<br>
>> Ni 1.752899051 3.505798101 1.752899063<br>
>> Ni 1.752899051 3.505798101 5.258697033<br>
>> Ni 1.752899051 3.505798101 8.764494846<br>
>> Ni 5.258697152 0.000000000 1.752899063<br>
>> Ni 5.258697152 0.000000000 5.258697033<br>
>> Ni 5.258697152 0.000000000 8.764494846<br>
>> Ni 5.258697152 3.505798101 1.752899063<br>
>> Ni 5.258697152 3.505798101 5.258697033<br>
>> Ni 5.258697152 3.505798101 8.764494846<br>
>> Ni 1.752899051 1.752899051 0.000000000<br>
>> Ni 1.752899051 1.752899051 3.505798126<br>
>> Ni 1.752899051 1.752899051 7.011596253<br>
>> Ni 1.752899051 5.258697152 0.000000000<br>
>> Ni 1.752899051 5.258697152 3.505798126<br>
>> Ni 1.752899051 5.258697152 7.011596253<br>
>> Ni 5.258697152 1.752899051 0.000000000<br>
>> Ni 5.258697152 1.752899051 3.505798126<br>
>> Ni 5.258697152 1.752899051 7.011596253<br>
>> Ni 5.258697152 5.258697152 0.000000000<br>
>> Ni 5.258697152 5.258697152 3.505798126<br>
>> Ni 5.258697152 5.258697152 7.011596253<br>
>><br>
>> K_POINTS (automatic)<br>
>> 1 1 1 0 0 0<br>
>><br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>> Error in routine cdiaghg (1):<br>
>> problems computing cholesky<br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> Thank You.<br>
>><br>
>> Regards,<br>
>> Bhumika Longakshi<br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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<br>
Message: 6<br>
Date: Tue, 16 Feb 2021 00:19:32 +0530<br>
From: Bhumika Longakshi <<a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error in routine cdiaghg (1): problems<br>
computing cholesky<br>
Message-ID:<br>
<<a href="mailto:CAMCUXCmNZwVg4NahtCnA_qxchnoZzc%2BGScnGYqtspwa79vm4fQ@mail.gmail.com" target="_blank">CAMCUXCmNZwVg4NahtCnA_qxchnoZzc+GScnGYqtspwa79vm4fQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thank You Robert and Arka. I will check the geometry of the system again.<br>
<br>
Regards,<br>
Bhumika Longakshi<br>
<br>
On Mon, Feb 15, 2021 at 11:44 PM Arka Prava Sarkar <<br>
<a href="mailto:sarkar.arkaprava200@gmail.com" target="_blank">sarkar.arkaprava200@gmail.com</a>> wrote:<br>
<br>
> Hi,<br>
> Please check the geometry of the system for overlapping images, as well as<br>
> your 'ibrav'. ibrav = 2 indicates that your system is fcc, but the<br>
> parameters you have entered is not correctly representing a cubic lattice.<br>
><br>
> Arka Prava Sarkar<br>
> Junior Research Fellow<br>
> Centre for Computational and Data Science (CCDS)<br>
> Indian Institute of Technology, Kharagpur<br>
> West Bengal -721302<br>
> India<br>
><br>
> On Mon, 15 Feb, 2021, 11:39 pm Robert Stanton, <<a href="mailto:stantor@clarkson.edu" target="_blank">stantor@clarkson.edu</a>><br>
> wrote:<br>
><br>
>> Hello Bhumika,<br>
>><br>
>> This cholesky issue can happen when the input geometry is<br>
>> problematic. I believe in your case you have some atoms overlapping in the<br>
>> periodic images. You can double check this with a GUI/visualizer if needed,<br>
>> or use the materialscloud resource to generate input directly from your<br>
>> geometry file. Hope this helps.<br>
>><br>
>> Regards,<br>
>> Robert Stanton<br>
>> Graduate Student<br>
>> Clarkson University<br>
>><br>
>> On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <<br>
>> <a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>> wrote:<br>
>><br>
>>> Dear All,<br>
>>><br>
>>> I have been trying to do BOMD simulation but it is giving me an error<br>
>>> message: Error in routine cdiaghg (1): problems computing cholesky<br>
>>><br>
>>> Below is the input script and the output message. Can you please help me<br>
>>> with this?<br>
>>><br>
>>> &control<br>
>>> calculation = 'relax'<br>
>>> prefix = 'ni'<br>
>>> outdir='./outdir'<br>
>>> pseudo_dir = '/home/grp/1/pseudo/'<br>
>>> etot_conv_thr = 1e-6<br>
>>> forc_conv_thr = 1e-5<br>
>>> /<br>
>>> &system<br>
>>> ibrav=2,<br>
>>> a=7.01159, b=7.01159, c=10.51739,<br>
>>> nat=48, ntyp=1,<br>
>>> ecutwfc=75, ecutrho = 476<br>
>>> occupations='smearing', smearing='gaussian', degauss=0.01<br>
>>> nspin=2<br>
>>> starting_magnetization(1)=0.1<br>
>>> /<br>
>>> &electrons<br>
>>> conv_thr=1e-8<br>
>>> /<br>
>>> &ions<br>
>>> ion_dynamics='bfgs'<br>
>>> /<br>
>>> &cell<br>
>>> cell_dofree='ibrav'<br>
>>> /<br>
>>> ATOMIC_SPECIES<br>
>>> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
>>> ATOMIC_POSITIONS (alat)<br>
>>> Ni 0.000000000 0.000000000 0.000000000<br>
>>> Ni 0.000000000 0.000000000 3.505798126<br>
>>> Ni 0.000000000 0.000000000 7.011596253<br>
>>> Ni 0.000000000 3.505798101 0.000000000<br>
>>> Ni 0.000000000 3.505798101 3.505798126<br>
>>> Ni 0.000000000 3.505798101 7.011596253<br>
>>> Ni 3.505798101 0.000000000 0.000000000<br>
>>> Ni 3.505798101 0.000000000 3.505798126<br>
>>> Ni 3.505798101 0.000000000 7.011596253<br>
>>> Ni 3.505798101 3.505798101 0.000000000<br>
>>> Ni 3.505798101 3.505798101 3.505798126<br>
>>> Ni 3.505798101 3.505798101 7.011596253<br>
>>> Ni 0.000000000 1.752899051 1.752899063<br>
>>> Ni 0.000000000 1.752899051 5.258697033<br>
>>> Ni 0.000000000 1.752899051 8.764494846<br>
>>> Ni 0.000000000 5.258697152 1.752899063<br>
>>> Ni 0.000000000 5.258697152 5.258697033<br>
>>> Ni 0.000000000 5.258697152 8.764494846<br>
>>> Ni 3.505798101 1.752899051 1.752899063<br>
>>> Ni 3.505798101 1.752899051 5.258697033<br>
>>> Ni 3.505798101 1.752899051 8.764494846<br>
>>> Ni 3.505798101 5.258697152 1.752899063<br>
>>> Ni 3.505798101 5.258697152 5.258697033<br>
>>> Ni 3.505798101 5.258697152 8.764494846<br>
>>> Ni 1.752899051 0.000000000 1.752899063<br>
>>> Ni 1.752899051 0.000000000 5.258697033<br>
>>> Ni 1.752899051 0.000000000 8.764494846<br>
>>> Ni 1.752899051 3.505798101 1.752899063<br>
>>> Ni 1.752899051 3.505798101 5.258697033<br>
>>> Ni 1.752899051 3.505798101 8.764494846<br>
>>> Ni 5.258697152 0.000000000 1.752899063<br>
>>> Ni 5.258697152 0.000000000 5.258697033<br>
>>> Ni 5.258697152 0.000000000 8.764494846<br>
>>> Ni 5.258697152 3.505798101 1.752899063<br>
>>> Ni 5.258697152 3.505798101 5.258697033<br>
>>> Ni 5.258697152 3.505798101 8.764494846<br>
>>> Ni 1.752899051 1.752899051 0.000000000<br>
>>> Ni 1.752899051 1.752899051 3.505798126<br>
>>> Ni 1.752899051 1.752899051 7.011596253<br>
>>> Ni 1.752899051 5.258697152 0.000000000<br>
>>> Ni 1.752899051 5.258697152 3.505798126<br>
>>> Ni 1.752899051 5.258697152 7.011596253<br>
>>> Ni 5.258697152 1.752899051 0.000000000<br>
>>> Ni 5.258697152 1.752899051 3.505798126<br>
>>> Ni 5.258697152 1.752899051 7.011596253<br>
>>> Ni 5.258697152 5.258697152 0.000000000<br>
>>> Ni 5.258697152 5.258697152 3.505798126<br>
>>> Ni 5.258697152 5.258697152 7.011596253<br>
>>><br>
>>> K_POINTS (automatic)<br>
>>> 1 1 1 0 0 0<br>
>>><br>
>>><br>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>> Error in routine cdiaghg (1):<br>
>>> problems computing cholesky<br>
>>><br>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>>><br>
>>> Thank You.<br>
>>><br>
>>> Regards,<br>
>>> Bhumika Longakshi<br>
>>> _______________________________________________<br>
>>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><br>
>>> <<a href="https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu" rel="noreferrer" target="_blank">https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu</a>><br>
>>> )<br>
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>>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>>> <<a href="https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users</a>><br>
>><br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><br>
>> <<a href="https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu" rel="noreferrer" target="_blank">https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu</a>><br>
>> )<br>
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>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
>> <<a href="https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users</a>><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a><br>
> <<a href="https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu" rel="noreferrer" target="_blank">https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu</a>><br>
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<br>
Message: 7<br>
Date: Mon, 15 Feb 2021 16:21:51 -0800<br>
From: Stephen Zhang <<a href="mailto:lolzen@berkeley.edu" target="_blank">lolzen@berkeley.edu</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?<br>
Message-ID:<br>
<<a href="mailto:CAM3V%2B-_xQnub9RErGAVbCfuD00xn%2BezxGc%2BrkxNr7GXpbstkmg@mail.gmail.com" target="_blank">CAM3V+-_xQnub9RErGAVbCfuD00xn+ezxGc+rkxNr7GXpbstkmg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi Everyone,<br>
<br>
I'm currently using both the latest qe-6.7 and qe-6.4.1 qmcpack in my<br>
school computing HPC cluster and i've noticed that qe-6.4.1-qmcpack's<br>
version of pw.x is several times faster than qe-6.7 when performing scf and<br>
nscf runs. Both were configured for parallel runs using openmpi. Another<br>
difference is that while qe-6.4.1-qmcpack's pw.x is much faster during the<br>
run, it is also much slower when writing the data into prefix.save compared<br>
to qe-6.7, however this may be due to the fact that the 6.4.1-qmcpack's<br>
pw.x is configured to write the wavefunctions in the hdf5 format. The final<br>
difference I noticed was that qe-6.4.1-qmcpack's pw.x's filesize is much<br>
larger at 20mb compared to 4mb for qe-6.7's pw.x.<br>
<br>
Thanks,<br>
Stephen<br>
<br>
<br>
-- <br>
*University of California, Berkeley*<br>
*Department of Letter and Sciences*<br>
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<br>
Message: 8<br>
Date: Tue, 16 Feb 2021 09:12:34 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error in routine cdiaghg (1): problems<br>
computing cholesky<br>
Message-ID:<br>
<CAPMgbCsSnP6Txsx+cfUnxUNtpUacb+Tz49sTtvnSR5Cp=<a href="mailto:2FYog@mail.gmail.com" target="_blank">2FYog@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Mon, Feb 15, 2021 at 7:09 PM Robert Stanton <<a href="mailto:stantor@clarkson.edu" target="_blank">stantor@clarkson.edu</a>> wrote:<br>
<br>
This cholesky issue can happen when the input geometry is problematic<br>
><br>
<br>
unfortunately it may happen even when the input geometry is not problematic<br>
(but pseudopotentials are).<br>
<br>
Anyway: in this case the input does not seem to be problematic in the sense<br>
that there are too close atoms, but the structure is clearly unphysical.<br>
<br>
Paolo<br>
<br>
On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <<br>
> <a href="mailto:longakshi_bhumika@iitgn.ac.in" target="_blank">longakshi_bhumika@iitgn.ac.in</a>> wrote:<br>
><br>
>> Dear All,<br>
>><br>
>> I have been trying to do BOMD simulation but it is giving me an error<br>
>> message: Error in routine cdiaghg (1): problems computing cholesky<br>
>><br>
>> Below is the input script and the output message. Can you please help me<br>
>> with this?<br>
>><br>
>> &control<br>
>> calculation = 'relax'<br>
>> prefix = 'ni'<br>
>> outdir='./outdir'<br>
>> pseudo_dir = '/home/grp/1/pseudo/'<br>
>> etot_conv_thr = 1e-6<br>
>> forc_conv_thr = 1e-5<br>
>> /<br>
>> &system<br>
>> ibrav=2,<br>
>> a=7.01159, b=7.01159, c=10.51739,<br>
>> nat=48, ntyp=1,<br>
>> ecutwfc=75, ecutrho = 476<br>
>> occupations='smearing', smearing='gaussian', degauss=0.01<br>
>> nspin=2<br>
>> starting_magnetization(1)=0.1<br>
>> /<br>
>> &electrons<br>
>> conv_thr=1e-8<br>
>> /<br>
>> &ions<br>
>> ion_dynamics='bfgs'<br>
>> /<br>
>> &cell<br>
>> cell_dofree='ibrav'<br>
>> /<br>
>> ATOMIC_SPECIES<br>
>> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
>> ATOMIC_POSITIONS (alat)<br>
>> Ni 0.000000000 0.000000000 0.000000000<br>
>> Ni 0.000000000 0.000000000 3.505798126<br>
>> Ni 0.000000000 0.000000000 7.011596253<br>
>> Ni 0.000000000 3.505798101 0.000000000<br>
>> Ni 0.000000000 3.505798101 3.505798126<br>
>> Ni 0.000000000 3.505798101 7.011596253<br>
>> Ni 3.505798101 0.000000000 0.000000000<br>
>> Ni 3.505798101 0.000000000 3.505798126<br>
>> Ni 3.505798101 0.000000000 7.011596253<br>
>> Ni 3.505798101 3.505798101 0.000000000<br>
>> Ni 3.505798101 3.505798101 3.505798126<br>
>> Ni 3.505798101 3.505798101 7.011596253<br>
>> Ni 0.000000000 1.752899051 1.752899063<br>
>> Ni 0.000000000 1.752899051 5.258697033<br>
>> Ni 0.000000000 1.752899051 8.764494846<br>
>> Ni 0.000000000 5.258697152 1.752899063<br>
>> Ni 0.000000000 5.258697152 5.258697033<br>
>> Ni 0.000000000 5.258697152 8.764494846<br>
>> Ni 3.505798101 1.752899051 1.752899063<br>
>> Ni 3.505798101 1.752899051 5.258697033<br>
>> Ni 3.505798101 1.752899051 8.764494846<br>
>> Ni 3.505798101 5.258697152 1.752899063<br>
>> Ni 3.505798101 5.258697152 5.258697033<br>
>> Ni 3.505798101 5.258697152 8.764494846<br>
>> Ni 1.752899051 0.000000000 1.752899063<br>
>> Ni 1.752899051 0.000000000 5.258697033<br>
>> Ni 1.752899051 0.000000000 8.764494846<br>
>> Ni 1.752899051 3.505798101 1.752899063<br>
>> Ni 1.752899051 3.505798101 5.258697033<br>
>> Ni 1.752899051 3.505798101 8.764494846<br>
>> Ni 5.258697152 0.000000000 1.752899063<br>
>> Ni 5.258697152 0.000000000 5.258697033<br>
>> Ni 5.258697152 0.000000000 8.764494846<br>
>> Ni 5.258697152 3.505798101 1.752899063<br>
>> Ni 5.258697152 3.505798101 5.258697033<br>
>> Ni 5.258697152 3.505798101 8.764494846<br>
>> Ni 1.752899051 1.752899051 0.000000000<br>
>> Ni 1.752899051 1.752899051 3.505798126<br>
>> Ni 1.752899051 1.752899051 7.011596253<br>
>> Ni 1.752899051 5.258697152 0.000000000<br>
>> Ni 1.752899051 5.258697152 3.505798126<br>
>> Ni 1.752899051 5.258697152 7.011596253<br>
>> Ni 5.258697152 1.752899051 0.000000000<br>
>> Ni 5.258697152 1.752899051 3.505798126<br>
>> Ni 5.258697152 1.752899051 7.011596253<br>
>> Ni 5.258697152 5.258697152 0.000000000<br>
>> Ni 5.258697152 5.258697152 3.505798126<br>
>> Ni 5.258697152 5.258697152 7.011596253<br>
>><br>
>> K_POINTS (automatic)<br>
>> 1 1 1 0 0 0<br>
>><br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>> Error in routine cdiaghg (1):<br>
>> problems computing cholesky<br>
>><br>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>><br>
>> Thank You.<br>
>><br>
>> Regards,<br>
>> Bhumika Longakshi<br>
>> _______________________________________________<br>
>> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
>> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
>> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
Message: 9<br>
Date: Tue, 16 Feb 2021 09:35:03 +0100<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: <a href="mailto:lolzen@berkeley.edu" target="_blank">lolzen@berkeley.edu</a>, Quantum ESPRESSO users Forum<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?<br>
Message-ID:<br>
<<a href="mailto:CAPMgbCsRctc8VdNBia3cwMhEEK8FnDU5%2BmdC9iQQEVbjG4Uhxg@mail.gmail.com" target="_blank">CAPMgbCsRctc8VdNBia3cwMhEEK8FnDU5+mdC9iQQEVbjG4Uhxg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
A change in the distribution of plane waves for parallel FFT, aimed towards<br>
increasing the scalability, may cause an increase of the execution time<br>
under usual conditions (the default behavior has been reverted to the<br>
previous one in the development version, though). Some other changes in the<br>
default behavior may also affect the execution time. In particular, the<br>
default for Davidson diagonalization is now to use a set of correction<br>
vectors of minimal dimension (twice the number of bands) instead of the<br>
previous one (four times). This spares some memory but may sometimes<br>
increase the execution time. The default number of processors for parallel<br>
linear algebra has also changed. Under some conditions, parallel linear<br>
algebra may however be slower than the serial one. None of the above<br>
justifies more than say a 25% difference or so. For a recent (this morning)<br>
comparison: <a href="https://gitlab.com/QEF/q-e/-/issues/294" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/issues/294</a><br>
<br>
Paolo<br>
<br>
On Tue, Feb 16, 2021 at 1:22 AM Stephen Zhang <<a href="mailto:lolzen@berkeley.edu" target="_blank">lolzen@berkeley.edu</a>> wrote:<br>
<br>
> Hi Everyone,<br>
><br>
> I'm currently using both the latest qe-6.7 and qe-6.4.1 qmcpack in my<br>
> school computing HPC cluster and i've noticed that qe-6.4.1-qmcpack's<br>
> version of pw.x is several times faster than qe-6.7 when performing scf and<br>
> nscf runs. Both were configured for parallel runs using openmpi. Another<br>
> difference is that while qe-6.4.1-qmcpack's pw.x is much faster during the<br>
> run, it is also much slower when writing the data into prefix.save compared<br>
> to qe-6.7, however this may be due to the fact that the 6.4.1-qmcpack's<br>
> pw.x is configured to write the wavefunctions in the hdf5 format. The final<br>
> difference I noticed was that qe-6.4.1-qmcpack's pw.x's filesize is much<br>
> larger at 20mb compared to 4mb for qe-6.7's pw.x.<br>
><br>
> Thanks,<br>
> Stephen<br>
><br>
><br>
> --<br>
> *University of California, Berkeley*<br>
> *Department of Letter and Sciences*<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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Message: 10<br>
Date: Tue, 16 Feb 2021 09:37:13 +0100<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] Error in routine cdiaghg (1): problems<br>
computing cholesky<br>
Message-ID: <<a href="mailto:C2CC7B21-2888-44CE-AF7F-C250C1F89040@getmailspring.com" target="_blank">C2CC7B21-2888-44CE-AF7F-C250C1F89040@getmailspring.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
<br>
> Anyway: in this case the input does not seem to be problematic in the sense that there are too close atoms, but the structure is clearly unphysical.<br>
In this case, a relax calculation starting from an unphysical structure can lead to a problematic structure after a couple of iterations.<br>
--<br>
Lorenzo Paulatto - Paris<br>
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Message: 11<br>
Date: Tue, 16 Feb 2021 10:12:48 +0100<br>
From: taoufik espresso <<a href="mailto:tawf.espresso@gmail.com" target="_blank">tawf.espresso@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] KS eigenvalues<br>
Message-ID:<br>
<CAE=uh3RqFA0Ohhpt3ShBCT=<a href="mailto:Aq6vz6vdYzdQ01-mOUvySSjUX1w@mail.gmail.com" target="_blank">Aq6vz6vdYzdQ01-mOUvySSjUX1w@mail.gmail.com</a>><br>
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<br>
Dear all,<br>
<br>
I would like to kindly ask if it is possible to calculate the orbital<br>
resolved Koh-Sham eigenvalues and corresponding occupation number? If so,<br>
how to do it?<br>
<br>
<br>
Best regards,<br>
Toufik<br>
Technical university - cz<br>
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Message: 12<br>
Date: Tue, 16 Feb 2021 10:35:25 +0100<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it" target="_blank">baroni@sissa.it</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] KS eigenvalues<br>
Message-ID: <<a href="mailto:A58B53CB-53D3-45A1-B36A-271EA0D985B5@sissa.it" target="_blank">A58B53CB-53D3-45A1-B36A-271EA0D985B5@sissa.it</a>><br>
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<br>
Can you give a definition of what you wish? (In mathematical symbols, not words) ? SB<br>
<br>
?<br>
Stefano Baroni - SISSA, Trieste - <a href="http://stefano.baroni.me" rel="noreferrer" target="_blank">http://stefano.baroni.me</a>, stefanobaroni (skype)<br>
<br>
There are two ways of doing a theoretical calculation: you should have either a clear physical model in mind, or a rigorous mathematical basis. You have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter]<br>
<br>
> On 16 Feb 2021, at 10:12, taoufik espresso <<a href="mailto:tawf.espresso@gmail.com" target="_blank">tawf.espresso@gmail.com</a>> wrote:<br>
> <br>
> Dear all,<br>
> I would like to kindly ask if it is possible to calculate the orbital resolved Koh-Sham eigenvalues and corresponding occupation number? If so, how to do it?<br>
> <br>
> <br>
> <br>
> Best regards,<br>
> Toufik<br>
> Technical university - cz<br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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