[QE-users] users Digest, Vol 187, Issue 14(unsubscribe)
ogunkunle at physics.unaab.edu.ng
ogunkunle at physics.unaab.edu.ng
Sun Mar 19 15:43:45 CET 2023
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> Today's Topics:
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> 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
>
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> ------------------------------
>
> 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?
>
>
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
> ------------------------------------
>
>
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> ------------------------------
>
> 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
>
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> ------------------------------
>
> 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
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> ------------------------------
>
> 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
>>
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> ------------------------------
>
> 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)
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>
> _______________________________________________
> 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 <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
>
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>
> _______________________________________________
>
> 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
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