[QE-users] memory problem with phonon calculations

Dear QE users, I recently performed some phonon calculations with QE6.1 for water adsorption on metal surface. I select only water molecules to be used in the linear response calculation with the keyword nat_todo. For a 6*6 supercell (220 atoms) the phonon calculation can run but for the 8*8 su

Re: [Pw_forum] scf error with HSE

Dear Paolo, OK. Thanks so much. Best wishes, Hongsheng Liu 2017-06-21 22:07 GMT+02:00 Paolo Giannozzi : > It is a bug in the code > > On Mon, Jun 19, 2017 at 10:01 AM, Hongsheng Liu > wrote: > > Dear Paolo, > > Thank you so much for your answer. But I don't

Re: [Pw_forum] scf error with HSE

. Best regards, Hongsheng Liu 2017-06-15 22:09 GMT+02:00 Paolo Giannozzi : > There is an out-of-bound error. I think I know why, but it is not > something easy to fix > > Paolo > > On Thu, Jun 15, 2017 at 5:19 PM, Hongsheng Liu > wrote: > > Dear Paolo, > &g

Re: [Pw_forum] scf error with HSE

Dear Paolo, Oh, got it. Thank you. Best regards, Hongsheng Liu 2017-06-15 17:10 GMT+02:00 Paolo Giannozzi : > On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu > wrote: > > > I don't think any significant information hidden in the .. > > the following section is ca

Re: [Pw_forum] scf error with HSE

H 18.203692821 1.844793503 5.0 H4.576309198 1.844794987 5.0 K_POINTS automatic 1 96 1 0 0 0 CELL_PARAMETERS angstrom 25 0 0 0 2.459333174 0 0 0 15 Best regards, Hongsheng Liu 2017-06-12 16:03 GMT+02:00 Paolo Giannozzi : > On Fri, Jun 9, 2017 at 5:12 PM, Hon

[Pw_forum] scf error with HSE

5.0 ... K_POINTS automatic 1 96 1 0 0 0 CELL_PARAMETERS angstrom 25 0 0 0 2.459333174 0 0 0 15 I appreciate any help! Best regards, Hongsheng Liu Department of Material Science University of Milano-Bicocca ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

5.0 ... K_POINTS automatic 1 96 1 0 0 0 CELL_PARAMETERS angstrom 25 0 0 0 2.459333174 0 0 0 15 I appreciate any help! Best regards, Hongsheng Liu Department of Material Science University of Milano-Bicocca ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] problem with DFT+U

1.0_dp,0.0_dp), & > dproj(1,nb_s), nwfcU) > END IF > ! end band parallelization - only dproj(1,nb_s:nb_e) are calculated > > Paolo > > On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu > wrote: > > Dear Matteo, > > Thank you for your reply. I

Re: [Pw_forum] problem with DFT+U

sing your problem. I would > try anyway to move to the latest version of the code. Maybe the problem got > solved in between the two. > > Best regards, > > Matteo > > > > On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu > wrote: > >> Dear Matteo, >&

Re: [Pw_forum] problem with DFT+U

he > calculation does the error appear? is it in the calculation of forces, > stresses or before? > > Matteo > > > On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu > wrote: > >> Dear all, >> I'm trying to do a geometry optimization for bulk magnetite wit

Re: [Pw_forum] problem with DFT+U

; maybe. > For a vc-relax of the conventional larger cell, do you really need so many > kpt? > > [image: Université Paris-Sud] > *Federico IORI* > Marie Curie Fellow > Laboratoire de Physique des Solides > Bâtiment 510 - Rue André Rivière > 91400 Orsay > > >

Re: [Pw_forum] problem with DFT+U

gt; > ------ > *De: *"Hongsheng Liu" > *Para: *"PWSCF Forum" > *Enviados: *Miércoles, 8 de Febrero 2017 17:49:26 > *Asunto: *[Pw_forum] problem with DFT+U > > > Dear all, > I'm trying to do a geometry optimization fo

[Pw_forum] problem with DFT+U

Dear all, I'm trying to do a geometry optimization for bulk magnetite with PBE+U. The job succeeded with primitive cell (including 14 atoms), but failed with conventional cell (including 56 atoms). The error message is shown below, 'Fatal error in PMPI_Bcast: Other MPI error, error stack: PMP

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

em to get familiarized. > > hth > > On 3 February 2017 at 09:37, Hongsheng Liu > wrote: > >> Dear Paolo, >> Thank you very much. I learn a lot from your reply. So is there any way >> I can solve this problem? Or I can only change to another computer with >&

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

rs. > > Paolo > > On Fri, Feb 3, 2017 at 8:30 AM, Hongsheng Liu > wrote: > > Dear Paolo, > > Thank you very much for your reply. I check for the memory. You are > right. > > During the calculation, only few memory is need. But at the end of the > > calcula

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

regards, Hongsheng 2017-02-02 17:48 GMT+01:00 Paolo Giannozzi : > Very likely reason: too much memory required > > Paolo > > Il 02/feb/2017 05:35 PM, "Hongsheng Liu" ha > scritto: > >> Dear all, >> I'm trying to do a HSE scf calculation for bu

[Pw_forum] HSE calculation failed with pwscf v.5.4.0

0.3 / .... K_POINTS automatic 8 8 8 0 0 0 I appreciate any help! Regards, Hongsheng Liu Department of Material Science University of Milano-Bicocca ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum