[QE-users] users Digest, Vol 187, Issue 14(unsubscribe)
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Sun Mar 19 16:11:32 CET 2023
On March 19, 2023 3:43:46 p.m. GMT+01:00, ogunkunle at physics.unaab.edu.ng wrote:
>
>Please Remove my email from your list.
>
>
>> Send users mailing list submissions to
>> users at lists.quantum-espresso.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> or, via email, send a message with subject or body 'help' to
>> users-request at lists.quantum-espresso.org
>>
>> You can reach the person managing the list at
>> users-owner at lists.quantum-espresso.org
>>
Sorry, you'll have to unsubscribe yourself
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of users digest..."
>>
>>
>> Today's Topics:
>>
>> 1. Re: on-site attraction in DFT+U (Mpayami)
>> 2. invalid lattice parameters error (Mr. Sheharyar Pervez RA FES)
>> 3. Re: invalid lattice parameters error (Lorenzo Paulatto)
>> 4. Re: invalid lattice parameters error (Mr. Sheharyar Pervez RA FES)
>> 5. cell_dofree (Mpayami)
>> 6. Re: cell_dofree (Mpayami)
>> 7. Re: cell_dofree (Mr. Sheharyar Pervez RA FES)
>> 8. Re: cell_dofree (Lorenzo Paulatto)
>> 9. Re: cell_dofree (Mpayami)
>> 10. Re: cell_dofree (Mpayami)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Wed, 15 Feb 2023 14:44:18 +0330
>> From: Mpayami <mpayami at aeoi.org.ir>
>> To: "Iurii TIMROV" <iurii.timrov at epfl.ch>, "Quantum ESPRESSO users
>> Forum" <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] on-site attraction in DFT+U
>> Message-ID: <0f94cbf0b9c1e44daf5bb71ff3712703 at aeoi.org.ir>
>> Content-Type: text/plain; charset="utf-8"
>>
>>
>> Dear Iurii,
>>
>> Hi and thanks.
>>
>> Bests,
>>
>> Mahmoud
>>
>>
>> ----- Original Message -----
>> From: Iurii TIMROV via users (users at lists.quantum-espresso.org)
>> Date: 26/11/1401 13:43
>> To: Mpayami (mpayami at aeoi.org.ir), Quantum ESPRESSO users Forum
>> (users at lists.quantum-espresso.org)
>> Subject: Re: [QE-users] on-site attraction in DFT+U
>>
>>
>>> Is there a philosophy behind this change?
>>
>>
>> No, it was just overlooked, here is the fix:
>> https://gitlab.com/QEF/q-e/-/merge_requests/2035/diffs
>>
>>
>> Iurii
>>
>> --
>> Dr. Iurii TIMROV
>> Senior Research Scientist
>> Theory and Simulation of Materials (THEOS)
>> Swiss Federal Institute of Technology Lausanne (EPFL)
>> CH-1015 Lausanne, Switzerland
>> +41 21 69 34 881
>> http://people.epfl.ch/265334
>>
>> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Mpayami via users <users at lists.quantum-espresso.org>
>> Sent: Monday, February 13, 2023 8:20:15 PM
>> To: Quantum ESPRESSO users Forum
>> Subject:[QE-users] on-site attraction in DFT+U
>> ?
>>
>> Dear QE Developers,
>>
>> Hi.
>> I noticed that in QE-6.4.1, it is possible to apply an on-site
>> "attraction" (U<0) for Hubbard correction in DFT+U, but in QE-7.1, the
>> code accepts only on-site "repulsion" (U>0). Is there a philosophy behind
>> this change?
>> Thanks in advance.
>>
>> Best regards,
>>
>>
>> Mahmoud Payami
>> NSTRI, AEOI
>> Tehran, Iran
>> Email: mpayami at aeoi.org.ir
>> Phone: +98(0)2182066504
>> ------------------------------------
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230215/b44446f1/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Wed, 15 Feb 2023 14:23:19 +0000
>> From: "Mr. Sheharyar Pervez RA FES" <sheharyar at giki.edu.pk>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: [QE-users] invalid lattice parameters error
>> Message-ID:
>> <AS2PR07MB9100582EF1340138FD93E519F6A39 at AS2PR07MB9100.eurprd07.prod.outlook.com>
>>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> I am trying to do a vc-relax calculation but I keep getting the error:
>> Error in routine iosys (1):
>> invalid lattice parameters ( celldm or a )
>>
>> The complete input file is attached but the celldm portion of my file is
>> as follows:
>>
>> ibrav=12,
>> celldm(2)=1.150954372306601,
>> celldm(3)=1.7205901956662084,
>> celldm(4)=-2.165080936914835e-06,
>>
>> I computed these values using the description in pw.x where for ibrav = 12
>>
>> 12 Monoclinic P, unique axis c celldm(2)=b/a
>> celldm(3)=c/a,
>> celldm(4)=cos(ab)
>>
>>
>> The values for a, b, and gamma are in the cif file:
>>
>> _cell_length_a 6.62096695
>> _cell_length_b 7.62043086
>> _cell_length_c 11.39197082
>> _cell_angle_alpha 89.99974724
>> _cell_angle_beta 97.26688153
>> _cell_angle_gamma 90.00012405
>>
>> Was there anything else I was supposed to do?
>>
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230215/3c47d0be/attachment-0001.html>
>> -------------- next part --------------
>> A non-text attachment was scrubbed...
>> Name: qmof-814bcff_vc-relax.in
>> Type: application/octet-stream
>> Size: 4020 bytes
>> Desc: qmof-814bcff_vc-relax.in
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230215/3c47d0be/attachment-0001.obj>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Wed, 15 Feb 2023 15:28:28 +0100
>> From: Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
>> To: <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] invalid lattice parameters error
>> Message-ID: <405dd031-fc32-2b58-7c56-4ae582b732ed at cnrs.fr>
>> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>>
>> Hello,
>>
>> you can either use celldm ? and in this case, do not forget to specify
>> celldm(1) ? or you can use
>>
>> ?? CELL_PARAMETERS angstrom
>>
>> but not both.
>>
>>
>> hth
>>
>>
>> On 2/15/23 15:23, Mr. Sheharyar Pervez RA FES wrote:
>>> I am trying to do a vc-relax calculation but I keep getting the error:
>>>
>>> ? ?? Error in routine ?iosys (1):
>>> ? ? ? invalid lattice parameters ( celldm or a )
>>>
>>>
>>> The complete input file is attached but the celldm portion of my file
>>> is as follows:
>>>
>>> ibrav=12,
>>> celldm(2)=1.150954372306601,
>>> celldm(3)=1.7205901956662084,
>>> celldm(4)=-2.165080936914835e-06,
>>>
>>> I computed these values using the description in pw.x where for ibrav =
>>> 12
>>> ?12 ? ? ? ? ?Monoclinic P, unique axis c ? ? celldm(2)=b/a
>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?celldm(3)=c/a,
>>> ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?celldm(4)=cos(ab)
>>>
>>>
>>> The values for a, b, and gamma are in the cif file:
>>>
>>>
>>> _cell_length_a ? 6.62096695
>>> _cell_length_b ? 7.62043086
>>> _cell_length_c ? 11.39197082
>>> _cell_angle_alpha ? 89.99974724
>>> _cell_angle_beta ? 97.26688153
>>> _cell_angle_gamma ? 90.00012405
>>>
>>>
>>> Was there anything else I was supposed to do?
>>>
>>>
>>>
>>> _______________________________________________
>>> The Quantum ESPRESSO community stands by the Ukrainian
>>> people and expresses its concerns about the devastating
>>> effects that the Russian military offensive has on their
>>> country and on the free and peaceful scientific, cultural,
>>> and economic cooperation amongst peoples
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing listusers at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit?
>> phone: +33 (0)1 442 79822 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
>> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230215/fbc87cae/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Wed, 15 Feb 2023 14:34:51 +0000
>> From: "Mr. Sheharyar Pervez RA FES" <sheharyar at giki.edu.pk>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] invalid lattice parameters error
>> Message-ID:
>> <AS2PR07MB91002153CD76FC060D5A8A9DF6A39 at AS2PR07MB9100.eurprd07.prod.outlook.com>
>>
>> Content-Type: text/plain; charset="windows-1252"
>>
>> Thank you for putting me out of my misery.
>>
>> The documentation is slightly misleading. I saw it and assumed that the
>> Cell Parameters section would be ignored.
>> ________________________________
>> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
>> Sent: Wednesday, February 15, 2023 7:28 PM
>> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] invalid lattice parameters error
>>
>>
>> Hello,
>>
>> you can either use celldm ? and in this case, do not forget to specify
>> celldm(1) ? or you can use
>>
>> CELL_PARAMETERS angstrom
>>
>> but not both.
>>
>>
>> hth
>>
>>
>> On 2/15/23 15:23, Mr. Sheharyar Pervez RA FES wrote:
>> I am trying to do a vc-relax calculation but I keep getting the error:
>> Error in routine iosys (1):
>> invalid lattice parameters ( celldm or a )
>>
>> The complete input file is attached but the celldm portion of my file is
>> as follows:
>>
>> ibrav=12,
>> celldm(2)=1.150954372306601,
>> celldm(3)=1.7205901956662084,
>> celldm(4)=-2.165080936914835e-06,
>>
>> I computed these values using the description in pw.x where for ibrav = 12
>>
>> 12 Monoclinic P, unique axis c celldm(2)=b/a
>> celldm(3)=c/a,
>> celldm(4)=cos(ab)
>>
>>
>> The values for a, b, and gamma are in the cif file:
>>
>> _cell_length_a 6.62096695
>> _cell_length_b 7.62043086
>> _cell_length_c 11.39197082
>> _cell_angle_alpha 89.99974724
>> _cell_angle_beta 97.26688153
>> _cell_angle_gamma 90.00012405
>>
>> Was there anything else I was supposed to do?
>>
>>
>>
>>
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu<http://www.max-centre.eu>)
>> users mailing list
>> users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit?
>> phone: +33 (0)1 442 79822 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
>> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230215/2f7cb510/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 5
>> Date: Thu, 16 Feb 2023 08:17:41 +0330
>> From: Mpayami <mpayami at aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
>> Subject: [QE-users] cell_dofree
>> Message-ID: <fe68be91bbda085ef72b64d50ebed814 at aeoi.org.ir>
>> Content-Type: text/plain; charset="utf-8"
>>
>>
>> Dear QE Users and Developers
>>
>> Hi.
>> I would like to do a constrained vc-relax such that only celldm(1) moves
>> but all other celldm(2), ..., celldm(6) keep fixed.
>> I did not find the case in "cell_dofree" or maybe I am confused with the
>> explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90
>> and still confused.
>> Could anybody please help to identify the proper option?
>> Thanks in advance.
>>
>> Best regards,
>>
>>
>> Mahmoud Payami
>> NSTRI, AEOI
>> Tehran, Iran
>> Email: mpayami at aeoi.org.ir
>> Phone: +98(0)2182066504
>> ------------------------------------
>>
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230216/4fc4f755/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 6
>> Date: Thu, 16 Feb 2023 10:18:54 +0330
>> From: Mpayami <mpayami at aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <79e36c42206ac8c916795707b62e0e24 at aeoi.org.ir>
>> Content-Type: text/plain; charset="utf-8"
>>
>> In other words, I would like to do a general (not cubic ibrav=1) vc-relax,
>> with the constraint of keeping the space group. Just scale the axes
>> uniformly.
>>
>> Mahmoud
>>
>>
>>
>>
>> ----- Original Message -----
>> From: Mpayami via users (users at lists.quantum-espresso.org)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
>> Subject: [QE-users] cell_dofree
>>
>>
>> Dear QE Users and Developers
>>
>> Hi.
>> I would like to do a constrained vc-relax such that only celldm(1) moves
>> but all other celldm(2), ..., celldm(6) keep fixed.
>> I did not find the case in "cell_dofree" or maybe I am confused with the
>> explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90
>> and still confused.
>> Could anybody please help to identify the proper option?
>> Thanks in advance.
>>
>> Best regards,
>>
>>
>> Mahmoud Payami
>> NSTRI, AEOI
>> Tehran, Iran
>> Email: mpayami at aeoi.org.ir
>> Phone: +98(0)2182066504
>> ------------------------------------
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230216/1c496b6c/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 7
>> Date: Thu, 16 Feb 2023 07:46:16 +0000
>> From: "Mr. Sheharyar Pervez RA FES" <sheharyar at giki.edu.pk>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
>> Mpayami <mpayami at aeoi.org.ir>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID:
>> <AS2PR07MB91008C411819CB179B072FAFF6A09 at AS2PR07MB9100.eurprd07.prod.outlook.com>
>>
>> Content-Type: text/plain; charset="us-ascii"
>>
>> pwtk is what you want.
>> http://pwtk.ijs.si/tutorial.html
>>
>> A tutorial is available here, roughly three hours into the video:
>> https://youtu.be/qdY4kCWn_5M?list=PLYc-eBoIpXTKzdsiw02gmAt8cnOe011Ue&t=11119
>> ________________________________
>> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Mpayami via users <users at lists.quantum-espresso.org>
>> Sent: Thursday, February 16, 2023 11:48 AM
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>>
>> In other words, I would like to do a general (not cubic ibrav=1) vc-relax,
>> with the constraint of keeping the space group. Just scale the axes
>> uniformly.
>>
>> Mahmoud
>>
>>
>>
>>
>> ----- Original Message -----
>> ________________________________
>> From: Mpayami via users
>> (users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum
>> (users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>)
>> Subject: [QE-users] cell_dofree
>>
>> Dear QE Users and Developers
>>
>> Hi.
>> I would like to do a constrained vc-relax such that only celldm(1) moves
>> but all other celldm(2), ..., celldm(6) keep fixed.
>> I did not find the case in "cell_dofree" or maybe I am confused with the
>> explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90
>> and still confused.
>> Could anybody please help to identify the proper option?
>> Thanks in advance.
>>
>> Best regards,
>>
>> Mahmoud Payami
>> NSTRI, AEOI
>> Tehran, Iran
>> Email: mpayami at aeoi.org.ir<mailto:mpayami at aeoi.org.ir>
>> Phone: +98(0)2182066504
>> ------------------------------------
>> ________________________________
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu<http://www.max-centre.eu>)
>> users mailing list
>> users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230216/83d7b6cd/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 8
>> Date: Thu, 16 Feb 2023 08:48:13 +0100
>> From: Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
>> To: Mpayami <mpayami at aeoi.org.ir>, Quantum ESPRESSO users Forum
>> <users at lists.quantum-espresso.org>, Mpayami via users
>> <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <6F3F3FDF-AD09-4372-B806-759746F96527 at cnrs.fr>
>> Content-Type: text/plain; charset="utf-8"
>>
>> "volume"
>> It's written quite explicitly in input_pw.txt
>>
>> On February 16, 2023 7:48:54 a.m. GMT+01:00, Mpayami via users
>> <users at lists.quantum-espresso.org> wrote:
>>>In other words, I would like to do a general (not cubic ibrav=1)
>>> vc-relax, with the constraint of keeping the space group. Just scale the
>>> axes uniformly.
>>>
>>>Mahmoud
>>>
>>>
>>>
>>>
>>>----- Original Message -----
>>>From: Mpayami via users (users at lists.quantum-espresso.org)
>>>Date: 27/11/1401 08:18
>>>To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
>>>Subject: [QE-users] cell_dofree
>>>
>>>
>>>Dear QE Users and Developers
>>>
>>>Hi.
>>>I would like to do a constrained vc-relax such that only celldm(1) moves
>>> but all other celldm(2), ..., celldm(6) keep fixed.
>>>I did not find the case in "cell_dofree" or maybe I am confused with the
>>> explanations in DOC. Also I looked at init_dofree in
>>> Modules/cell_base.f90
>>>and still confused.
>>>Could anybody please help to identify the proper option?
>>>Thanks in advance.
>>>
>>>Best regards,
>>>
>>>
>>>Mahmoud Payami
>>>NSTRI, AEOI
>>>Tehran, Iran
>>>Email: mpayami at aeoi.org.ir
>>>Phone: +98(0)2182066504
>>>------------------------------------
>>>
>>>_______________________________________________
>>>The Quantum ESPRESSO community stands by the Ukrainian
>>>people and expresses its concerns about the devastating
>>>effects that the Russian military offensive has on their
>>>country and on the free and peaceful scientific, cultural,
>>>and economic cooperation amongst peoples
>>>_______________________________________________
>>>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>>users mailing list users at lists.quantum-espresso.org
>>>https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230216/0ae51467/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 9
>> Date: Thu, 16 Feb 2023 11:56:07 +0330
>> From: Mpayami <mpayami at aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <4417a4b1c4c39734b393d85911c82e57 at aeoi.org.ir>
>> Content-Type: text/plain; charset="utf-8"
>>
>>
>> Dear Sheharyar,
>>
>> Thank you for your comment.
>> I am somewhat familiar with pwtk which uses scripts to do some jobs
>> automatically.
>> But I think the proper option should be available.
>>
>> Bests,
>> Mahmoud
>>
>>
>>
>> ----- Original Message -----
>> From: Mr. Sheharyar Pervez RA FES (sheharyar at giki.edu.pk)
>> Date: 27/11/1401 11:17
>> To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org),
>> Mpayami (mpayami at aeoi.org.ir)
>> Subject: Re: [QE-users] cell_dofree
>>
>> pwtk is what you want.
>> http://pwtk.ijs.si/tutorial.html
>> A tutorial is available here, roughly three hours into the video:
>> https://youtu.be/qdY4kCWn_5M?list=PLYc-eBoIpXTKzdsiw02gmAt8cnOe011Ue&t=11119
>>
>> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Mpayami via users <users at lists.quantum-espresso.org>
>> Sent: Thursday, February 16, 2023 11:48 AM
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject:Re: [QE-users] cell_dofree
>> ?
>> In other words, I would like to do a general (not cubic ibrav=1) vc-relax,
>> with the constraint of keeping the space group. Just scale the axes
>> uniformly.
>>
>> Mahmoud
>>
>>
>>
>> ----- Original Message -----
>> From: Mpayami via users (users at lists.quantum-espresso.org)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
>> Subject: [QE-users] cell_dofree
>>
>>
>> Dear QE Users and Developers
>>
>> Hi.
>> I would like to do a constrained vc-relax such that only celldm(1) moves
>> but all other celldm(2), ..., celldm(6) keep fixed.
>> I did not find the case in "cell_dofree" or maybe I am confused with the
>> explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90
>> and still confused.
>> Could anybody please help to identify the proper option?
>> Thanks in advance.
>>
>> Best regards,
>>
>>
>> Mahmoud Payami
>> NSTRI, AEOI
>> Tehran, Iran
>> Email: mpayami at aeoi.org.ir
>> Phone: +98(0)2182066504
>> ------------------------------------
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230216/becf1277/attachment-0001.html>
>>
>> ------------------------------
>>
>> Message: 10
>> Date: Thu, 16 Feb 2023 11:57:01 +0330
>> From: Mpayami <mpayami at aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <3865023a0a0add20b689537f10b8124e at aeoi.org.ir>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear Lorenzo,
>>
>> Thank you for your comment.
>> I have already checked "volume' and it works only for ibrav=1 as mentioned
>> in DOC.
>> I can do a few scf runs around equilibrium parameters in a simple shell
>> script that relates a, b, c for a given ibrav
>> and then fit a parabola. But it seems to be possible to be implemented as
>> an option in cell_dofree.
>> If I am wrong please correct me.
>>
>> Bests,
>> Mahmoud
>>
>> ----- Original Message -----
>> From: Lorenzo Paulatto (lorenzo.paulatto at cnrs.fr)
>> Date: 27/11/1401 11:19
>> To: Mpayami (mpayami at aeoi.org.ir), Quantum ESPRESSO users Forum
>> (users at lists.quantum-espresso.org)
>> Subject: Re: [QE-users] cell_dofree
>>
>> "volume"
>> It's written quite explicitly in input_pw.txt
>>
>> On February 16, 2023 7:48:54 a.m. GMT+01:00, Mpayami via users
>> <users at lists.quantum-espresso.org> wrote:In other words, I would like to
>> do a general (not cubic ibrav=1) vc-relax, with the constraint of keeping
>> the space group. Just scale the axes uniformly.
>>
>> Mahmoud
>>
>>
>>
>> ----- Original Message -----
>> From: Mpayami via users (users at lists.quantum-espresso.org)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
>> Subject: [QE-users] cell_dofree
>>
>>
>> Dear QE Users and Developers
>>
>> Hi.
>> I would like to do a constrained vc-relax such that only celldm(1) moves
>> but all other celldm(2), ..., celldm(6) keep fixed.
>> I did not find the case in "cell_dofree" or maybe I am confused with the
>> explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90
>> and still confused.
>> Could anybody please help to identify the proper option?
>> Thanks in advance.
>>
>> Best regards,
>>
>>
>> Mahmoud Payami
>> NSTRI, AEOI
>> Tehran, Iran
>> Email: mpayami at aeoi.org.ir
>> Phone: +98(0)2182066504
>> ------------------------------------
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> <http://lists.quantum-espresso.org/pipermail/users/attachments/20230216/74ee2020/attachment-0001.html>
>>
>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
>>
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples.
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> ------------------------------
>>
>> End of users Digest, Vol 187, Issue 14
>> **************************************
>>
>
>
>_______________________________________________
>The Quantum ESPRESSO community stands by the Ukrainian
>people and expresses its concerns about the devastating
>effects that the Russian military offensive has on their
>country and on the free and peaceful scientific, cultural,
>and economic cooperation amongst peoples
>_______________________________________________
>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>users mailing list users at lists.quantum-espresso.org
>https://lists.quantum-espresso.org/mailman/listinfo/users
More information about the users
mailing list