[Pw_forum] relax or vc-relax

Hi all, I am running vc-relax calculation for a system but it doesn't converge. On the other hand, relax calculation converges. If I use the relax calculation, will the output be any different from what would have been the vc-relax output ? Thank you. Best Regards, Vishal Gupta B.Tech. 3rd year

[Pw_forum] VC_relax doesn't converge

' , 'sd' and 'damp-w', but the same problem persists. Can anybody Please help me identifying the mistake ? Thank You. Best Regards, Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in RMML, IIT Ropar

Re: [Pw_forum] VC_relax

cupation=smearing (there are several method...try smearing=mv) and play > with degauss in order to broad the integration for metals > > Hope this helps > > Vincenzo > > Inviato da iPhone > > Il giorno 31 mar 2016, alle ore 19:36, Vishal Gupta < > vishal.gu...@iitrpr.ac

Re: [Pw_forum] VC_relax

Dear Ari Paavo, Thank you for your informative reply. Can you please tell me how to broaden the occupation numbers ? Sorry, I am a little new at this. Thank you. Best Regards, Vishal On Thu, Mar 31, 2016 at 9:17 PM, Ari P Seitsonen <ari.p.seitso...@iki.fi> wrote: > > Dear

[Pw_forum] VC_relax

', but the same problem persists. Can anybody Please help me identifying the mistake ? Thank You. Best Regards, Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in RMML, IIT Ropar <https://sites.google.

[Pw_forum] vc_relax calc. stopped converging

parameters are :- [/] / cell_dynamics= 'damp-w' , cell_dofree='xy' , / P.S. Ive tried doing it with 'damp-pr' also but the same problem persists. Please tell me where am I making the mistake. Thank You. Best Regards, Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar

[Pw_forum] Error in routine scale_h (1)

. Regards, Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in RMML, IIT Ropar <https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/peo

[Pw_forum] cell_factor for vc_relax calculation

(if it does). Thank You. Regards, Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in RMML, IIT Ropar <https://sites.google.com/a/iitrpr.ac.in/ropar-mechanics-of-materials-laboratory/peo

Re: [Pw_forum] How to perform density of states calculation

e info about your system, hardly anyone can help. > Major problem due to wrong input file parameters are responsible or out > directory may be read write problem...anything. > On 08-Oct-2015 12:55 AM, "Vishal Gupta" <vishal.gu...@iitrpr.ac.in> wrote: > >>

[Pw_forum] How to perform density of states calculation

you. Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Segmentaion fault and cell parameters

Dear Piyush Sir, I tried increasing parameter along z to 10.0 A but it didn't work. It still works on 7 or less no of processors. Regards Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. On Wed, Aug 26, 2015 at 7:14 PM, Piyush Kumar

[Pw_forum] Segmentaion fault and cell parameters

. So along Z direction, its one atom thick layer. Every dimension is in Angsrtom. What should be the cell parameters for the model ? Thank You for hearing my problem Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India

[Pw_forum] segmentation fault

ation fault" or memory leak, no matter how high the no of processors was. So does this confirm there is something wrong with the 76 atom input file ? If yes what could it possibly be or how can I rectify it ? Thank You for hearing my problem. Vishal Gupta B.Tech. 3rd year Mechanical Indian

Re: [Pw_forum] segmentation fault

doubts but I am little new at this. Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in On Fri, Aug 14, 2015 at 10:32 PM, Axel Kohlmeyer <akohl...@gmail.com> wrote: > On Fri, Aug 14, 2015 at 12:58 P

[Pw_forum] segmentation fault

that it doesn't lead to the error ? mpirun noticed that process rank 0 with PID 6353 on node c7c exited on signal 11 (Segmentation fault). or excessive memory leakage. Thank You Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email

[Pw_forum] segmentation fault

? Thank you Vishal Gupta B.Tech. 2nd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] pw.x Error in routine cdiaghg S matrix not positive definite

, / mixing_beta = 0.7 , diagonalization = 'cg' , / ATOMIC_SPECIES Ni 58.69340 Ni.pz-hgh.UPF ATOMIC_POSITIONS alat Ni 14.9340952194.978031740 10.0 ... K_POINTS automatic 6 6 6 0 0 0 Thank You Vishal Gupta B.Tech. 2nd year Mechanical Indian Institute of Technology

[Pw_forum] pw.x error reading namelist ions

ding namelist ions THANK YOU Vishal Gupta B.Tech. 2nd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. Email :- vishal.gu...@iitrpr.ac.in ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/list

[Pw_forum] pw.x error in opening input file

utwfc = 20 ,* * /* * * * mixing_beta = 0.7 ,* * diagonalization = 'cg' ,* * /* *ATOMIC_SPECIES* * Ni 58.69340 Ni.pz-hgh.UPF * *ATOMIC_POSITIONS alat * * Ni 14.9340952194.978031740 10.0* *K_POINTS automatic * * 6 6 6 0 0 0 * Thank You. Vishal Gupta B.Tech. 2nd year Mech