Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)

2023-03-19 Thread Lorenzo Paulatto 



On March 19, 2023 3:43:46 p.m. GMT+01:00, ogunku...@physics.unaab.edu.ng wrote:
>
>Please Remove my email from your list.
>
>
>> Send users mailing list submissions to
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>> 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 
>> To: "Iurii TIMROV" ,  "Quantum ESPRESSO users
>>  Forum" 
>> 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  on behalf of
>> Mpayami via users 
>> 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
>>
>> -- next part --
>> An HTML attachment was scrubbed...
>> URL:
>> 
>>
>> --
>>
>> Message: 2
>> Date: Wed, 15 Feb 2023 14:23:19 +
>> From: "Mr. Sheharyar Pervez RA FES" 
>> To: Quantum ESPRESSO users Forum 
>> Subject: [QE-users] invalid lattice parameters error
>> Message-ID:
>>  
>> 
>>
>> 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

Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)

2023-03-19 Thread ogunkunle 


Please Remove my email from your list.










> Send users mailing list submissions to
>   users@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-requ...@lists.quantum-espresso.org
>
> You can reach the person managing the list at
>   users-ow...@lists.quantum-espresso.org
>
> 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 
> To: "Iurii TIMROV" ,  "Quantum ESPRESSO users
>   Forum" 
> 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  on behalf of
> Mpayami via users 
> 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
>
> -- next part --
> An HTML attachment was scrubbed...
> URL:
> 
>
> --
>
> Message: 2
> Date: Wed, 15 Feb 2023 14:23:19 +
> From: "Mr. Sheharyar Pervez RA FES" 
> To: Quantum ESPRESSO users Forum 
> Subject: [QE-users] invalid lattice parameters error
> Message-ID:
>   
> 
>
> 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:
>

Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)

2023-03-19 Thread ogunkunle 


Please Remove my email from your list.










> Send users mailing list submissions to
>   users@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-requ...@lists.quantum-espresso.org
>
> You can reach the person managing the list at
>   users-ow...@lists.quantum-espresso.org
>
> 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 
> To: "Iurii TIMROV" ,  "Quantum ESPRESSO users
>   Forum" 
> 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  on behalf of
> Mpayami via users 
> 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
>
> -- next part --
> An HTML attachment was scrubbed...
> URL:
> 
>
> --
>
> Message: 2
> Date: Wed, 15 Feb 2023 14:23:19 +
> From: "Mr. Sheharyar Pervez RA FES" 
> To: Quantum ESPRESSO users Forum 
> Subject: [QE-users] invalid lattice parameters error
> Message-ID:
>   
> 
>
> 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:
>