On March 19, 2023 3:43:46 p.m. GMT+01:00, ogunku...@physics.unaab.edu.ng wrote:
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>> 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 <mpay...@aeoi.org.ir>
>> To: "Iurii TIMROV" <iurii.tim...@epfl.ch>, "Quantum ESPRESSO users
>> Forum" <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] on-site attraction in DFT+U
>> Message-ID: <0f94cbf0b9c1e44daf5bb71ff3712...@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@lists.quantum-espresso.org)
>> Date: 26/11/1401 13:43
>> To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum
>> (users@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-boun...@lists.quantum-espresso.org> on behalf of
>> Mpayami via users <users@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: mpay...@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@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
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>> ------------------------------
>>
>> Message: 2
>> Date: Wed, 15 Feb 2023 14:23:19 +0000
>> From: "Mr. Sheharyar Pervez RA FES" <shehar...@giki.edu.pk>
>> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
>> Subject: [QE-users] invalid lattice parameters error
>> Message-ID:
>>
>> <as2pr07mb9100582ef1340138fd93e519f6...@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?
>>
>>
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>> ------------------------------
>>
>> Message: 3
>> Date: Wed, 15 Feb 2023 15:28:28 +0100
>> From: Lorenzo Paulatto <lorenzo.paula...@cnrs.fr>
>> To: <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] invalid lattice parameters error
>> Message-ID: <405dd031-fc32-2b58-7c56-4ae582b73...@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 listus...@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
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>>
>> ------------------------------
>>
>> Message: 4
>> Date: Wed, 15 Feb 2023 14:34:51 +0000
>> From: "Mr. Sheharyar Pervez RA FES" <shehar...@giki.edu.pk>
>> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] invalid lattice parameters error
>> Message-ID:
>>
>> <as2pr07mb91002153cd76fc060d5a8a9df6...@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-boun...@lists.quantum-espresso.org> on behalf of
>> Lorenzo Paulatto <lorenzo.paula...@cnrs.fr>
>> Sent: Wednesday, February 15, 2023 7:28 PM
>> To: users@lists.quantum-espresso.org <users@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@lists.quantum-espresso.org<mailto:users@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 --------------
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>>
>> ------------------------------
>>
>> Message: 5
>> Date: Thu, 16 Feb 2023 08:17:41 +0330
>> From: Mpayami <mpay...@aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>
>> Subject: [QE-users] cell_dofree
>> Message-ID: <fe68be91bbda085ef72b64d50ebed...@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: mpay...@aeoi.org.ir
>> Phone: +98(0)2182066504
>> ------------------------------------
>>
>>
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
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>>
>> ------------------------------
>>
>> Message: 6
>> Date: Thu, 16 Feb 2023 10:18:54 +0330
>> From: Mpayami <mpay...@aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <79e36c42206ac8c916795707b62e0...@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@lists.quantum-espresso.org)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum (users@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: mpay...@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@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 7
>> Date: Thu, 16 Feb 2023 07:46:16 +0000
>> From: "Mr. Sheharyar Pervez RA FES" <shehar...@giki.edu.pk>
>> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>,
>> Mpayami <mpay...@aeoi.org.ir>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID:
>>
>> <as2pr07mb91008c411819cb179b072faff6...@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-boun...@lists.quantum-espresso.org> on behalf of
>> Mpayami via users <users@lists.quantum-espresso.org>
>> Sent: Thursday, February 16, 2023 11:48 AM
>> To: Quantum ESPRESSO users Forum <users@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@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum
>> (users@lists.quantum-espresso.org<mailto:users@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: mpay...@aeoi.org.ir<mailto:mpay...@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@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 8
>> Date: Thu, 16 Feb 2023 08:48:13 +0100
>> From: Lorenzo Paulatto <lorenzo.paula...@cnrs.fr>
>> To: Mpayami <mpay...@aeoi.org.ir>, Quantum ESPRESSO users Forum
>> <users@lists.quantum-espresso.org>, Mpayami via users
>> <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <6f3f3fdf-ad09-4372-b806-759746f96...@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@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@lists.quantum-espresso.org)
>>>Date: 27/11/1401 08:18
>>>To: Quantum ESPRESSO users Forum (users@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: mpay...@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@lists.quantum-espresso.org
>>>https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
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>> ------------------------------
>>
>> Message: 9
>> Date: Thu, 16 Feb 2023 11:56:07 +0330
>> From: Mpayami <mpay...@aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <4417a4b1c4c39734b393d85911c82...@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 (shehar...@giki.edu.pk)
>> Date: 27/11/1401 11:17
>> To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org),
>> Mpayami (mpay...@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-boun...@lists.quantum-espresso.org> on behalf of
>> Mpayami via users <users@lists.quantum-espresso.org>
>> Sent: Thursday, February 16, 2023 11:48 AM
>> To: Quantum ESPRESSO users Forum <users@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@lists.quantum-espresso.org)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum (users@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: mpay...@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@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)
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>> ------------------------------
>>
>> Message: 10
>> Date: Thu, 16 Feb 2023 11:57:01 +0330
>> From: Mpayami <mpay...@aeoi.org.ir>
>> To: "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org>
>> Subject: Re: [QE-users] cell_dofree
>> Message-ID: <3865023a0a0add20b689537f10b81...@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.paula...@cnrs.fr)
>> Date: 27/11/1401 11:19
>> To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum
>> (users@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@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@lists.quantum-espresso.org)
>> Date: 27/11/1401 08:18
>> To: Quantum ESPRESSO users Forum (users@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: mpay...@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@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@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
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>> ------------------------------
>>
>> 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@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@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@lists.quantum-espresso.org
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