[Pw_forum] Relax - Killed

Dear users, I've tried to relax a system of about 350 atoms on a computer with 96G of RAM, the calculation does not run I get the error below. I've tried to lower the number of k-points, but still I get the same error. Please assist with this problem. total cpu time spent up to now is 1297.

Re: [Pw_forum] 'outdir'

gt; On Thu, Mar 23, 2017 at 3:37 PM, Nkosinathi Malaza > wrote: > >> Hi All, >> >> The files from 'outdir' are they important after relaxation? >> >> Best, >> N.M >> >> ___ >> P

[Pw_forum] 'outdir'

Hi All, The files from 'outdir' are they important after relaxation? Best, N.M ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] ESM error in espresso 5.4.0

Dear All, I am trying to run calculations using the ESM mode, the error message that I get in the output file is: Error in routine esm_cft_1z_init (1): no scalar fft driver specified How can I resolve this? Thank you ___ Pw_forum mailing list Pw_forum

[Pw_forum] Relax charged system

Deal All, I want to relax a system of water molecules with sodium ion, I have tried to run it before and it did not converge. Please tell me what i need to improve on my input file, this is what I have done for my input file: &control calculation = 'relax', restart_mode ='from_scratch',

Re: [Pw_forum] vc-relax not converge

Thank you again for the assistance. Regards On Wed, Aug 10, 2016 at 9:20 PM, Mostafa Youssef wrote: > I'm not very familiar with ESM model. But certainly modeling Na+ in water > (or any insulator) requires tot_charge=+1. For MD , or relaxation nothing > else is needed. > > > > Regards, > Mos

Re: [Pw_forum] vc-relax not converge

Hi Mostafa, Thank you for the assistance. If I set tot_charge=+1, wouldn't this require o switch-on the ESM mode? On Wed, Aug 10, 2016 at 8:59 PM, Mostafa Youssef wrote: > Also note that you have one sodium atom and you did not set tot_charge to > +1. So you are actually modeling Na+ and an

[Pw_forum] vc-relax not converge

Hi All, I want to relax a system of 90 water molecules and 1 sodium atom, the calculation does not converge. My input file looks like this: &control calculation = 'vc-relax', restart_mode ='from_scratch', pseudo_dir = '/nfs/share/potentials/psl/pbe', outdir = './2work/', tprnfor

[Pw_forum] ESM

Dear All, Is it possible to relax a charged system with ESM bc3? Kind regards N.M ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] ESM Charge and Potential Output

Dear All, I have a question, the output file using ESM does not print out the ESM Charge and Potential in the output file. I have used it before and it used to print them out, has anything changed? Thanks ___ Pw_forum mailing list Pw_forum@pwscf.org ht

[Pw_forum] Local Potential

Hi All, On the out put file below what is the Local Potential Energy (Avg_local)? ESM Charge and Potential z (A) Tot chg (e/A) Avg v_hartreeAvg v_local Avg v_hart+v_loc (eV)(eV) (eV) ==

[Pw_forum] relax supercell

Dear All, I am relaxing a supercell, it does not finish relaxing. It gives me the following error. --- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted.

Re: [Pw_forum] ESM and ESM_w

Industrial > Science and Technology (AIST) > e-mail：minoru.ot...@aist.go.jp > Phone : +81-29-861-5202 > ----- > > On Jul 30, 2015, at 10:06 PM, Nkosinathi Malaza > wrote: > > > Hi Bahadir, > > > >

Re: [Pw_forum] ESM and ESM_w

Hi Bahadir, It does the same, the changes did not work as I have the same output file. Best On Thu, Jul 30, 2015 at 11:40 AM, Nkosinathi Malaza wrote: > Thank you so much, I will implement the changes and get back to you. Thank > you again for the assistance. > > > Best >

Re: [Pw_forum] ESM and ESM_w

ES > Al 26.9815Al.pbe-rrkj.UPF > O 15.9994O.pbe-rrkjus.UPF > H 1.00794H.pbe-rrkjus.UPF > > CELL_PARAMETERS angstrom > 8.589862 0.000.00 > 4.294931 7.4390390.00 > 0.00 0.0023.675729 > > *** > Dear

Re: [Pw_forum] ESM and ESM_w

to 0.3 or lower. also change mixing_mode to > local_TF and add a few extra bands. > > *bests* > Bahadir > > 2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza : > >> Dear family, >> >> I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O atoms. >>

[Pw_forum] ESM and ESM_w

Dear family, I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O atoms. When I do introduce the ESM on the system it does not finish running. I have attached the output file. Kind regards N. Malaza Al_H2O_bc3.scf.out Description: Binary data _

Re: [Pw_forum] Problem with relaxing large system

the " solution ". If you > can " improve " the starting structure it would facilitate the converge. > > Hope this help a bit, > Best regards > Pascal > > Le 17 juil. 2015 à 09:17, Nkosinathi Malaza a > écrit : > > Dear All, > > I need assistan

[Pw_forum] Problem with relaxing large system

Dear All, I need assistance with relaxing the system of Al and H2O, the system has 123 atoms with ESM=bc3. The input file runs until it crashes, what can be the problem? I have attached the output file. Kind regards N. Malaza Wits University Johannesburg South Africa Al_H2O_relax.scf.out Desc

Re: [Pw_forum] selection of number of unit cells

Hi, How do I write on the forum, please assist me. Warm regards N.Malaza On Thu, Jul 16, 2015 at 5:23 PM, chaitanya varma wrote: > I am presently working on Ni-Zn ferrite doped with divalent and trivalent > ions > i did work by synthesizing samples using sol-gel methods and did other > experim

Re: [Pw_forum] Convergence problem in NEB

Hi, I also have a problem to relax a system of Al and H20, the system does not finish it crashes. I have attached the output file. Please advise me further Kind regards N. Malaza On Thu, Jul 16, 2015 at 3:32 PM, Junning Li wrote: > Dear All, > I met a problem of convergence in NEB calcula