The order is different and there is Hubbard_U(1) set in both inputs. In one case refering to to Ti d orbitals in the other case it is refering to Se; for which the program should actually stop, because it is not no l is defined and the program sets l the index to -1.
The program is possibly writing something out of bounds and causing the check on dft to fail.
Il 26 feb 2018 6:24 PM, Lorenzo Paulatto <[email protected]> ha scritto:
It looks like you are using two pseudopotentials with different functionals, this is not allowed and will cause an error independently of the ibrav value. I don't think changing the order of the elements can make a difference, this is probably a PEBKAC. Take a consistent choice of pseudopotentials and you will not have this problem anymore.--
Lorenzo Paulatto
Written on a virtual keyboard with real fingersOn Feb 26, 2018 17:45, "Zhou Jianqiang" <[email protected]> wrote:Dear Paolo,
I really did not find anything else different... Here I attach the result from a vimdiff.
Many thanks!
Sky
------------------------------------------------------------ ------------------------------ -------- Jianqiang (Sky) ZHOUEuropean Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIStel : +33 (0)1 69 33 44 85
发件人: [email protected] <[email protected]> 代表 Paolo Giannozzi <[email protected]>
发送时间: 2018年2月26日 12:45
收件人: PWSCF Forum
主题: Re: [Pw_forum] PW input ibrav = 0The error you get cannot come from ibrav, a, c, cell_parameter. Please do a "diff" of the two inputs and you will find something else.
On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang <[email protected]> wrote:
Dear Developers,
I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are:
celldm(1)=6.6893,
celldm(3)=1.697,
ibrav = 0,
A = 3.53600 ,
CELL_PARAMETERS {alat}The first test can run, but the second run reports error message:
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.697963800904977
Error in routine set_dft_from_name (1):
conflicting values for icorr
Can someone tell me the reason? I am using " Program PWSCF v.6.2".
Many thanks!
Sky
------------------------------------------------------------ ------------------------------ -------- Jianqiang (Sky) ZHOUEuropean Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIStel : +33 (0)1 69 33 44 85
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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