Re: [QE-users] cholesky Error

wrong with your structure or your input parameters, then you can try to add 'nd 1' to your script when you submit it like: pw.x -nd 1 -inp name.rx.in > name.rx.out This worked for me. Laurens Siemons Van: users namens Amin Mirzai Verzonden: maandag

Re: [QE-users] cholesky Error

Lorenzo Paulatto Sent: Monday, April 9, 2018 10:00:13 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] cholesky Error On 09/04/18 09:57, Amin Mirzai wrote: > %% > Error in routine cdiaghg (251): >problems computing

[QE-users] cholesky Error

have attached the input file to this e-mail. With kind regards, Amin Mirzai, PhD candidate Dept. of Maskinteknologi, Lund University, P.O. Box 118, SE-221 00 Lund, Sweden inputfile Description: inputfile ___ users mailing list users

Re: [QE-users] band_structure_calculation

, March 5, 2018 5:42:57 PM To: Quantum Espresso users Forum Subject: Re: [QE-users] band_structure_calculation If it is a very old version, you may have to use &input instead of &bands -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Mon, Mar 5, 2018, 16:57 Ami

Re: [QE-users] band_structure_calculation

file that has not been pasted in the e-mail? Giovanni On 5 Mar 2018, at 16:25, Amin Mirzai mailto:amin.mir...@mek.lth.se>> wrote: i tried it.. I even tried it on different machines with different names, with both serial and parallel commands but still the same error appears !!! Thanks

Re: [QE-users] band_structure_calculation

rial. All other calculations (scf and nscf) perform correctly. However, when it comes to bands.x calculation, it fails. here is the input file for the bands.x: &BANDS prefix = "eu", outdir = './out', lsym = .true., filband = 'eu.dat' / With kin

[QE-users] band_structure_calculation

. However, when it comes to bands.x calculation, it fails. here is the input file for the bands.x: &BANDS prefix = "eu", outdir = './out', lsym = .true., filband = 'eu.dat' / With kind regards, Amin Mirzai, PhD candidate Dept. of Maskinteknologi, Lund

Re: [Pw_forum] Excitation of inorganic materials

ed in TDDFPT, but they are likely very expensive. Moreover, I do not know if speedup tricks such as ecutfock and ACE have been implemented yet. HTH Giuseppe Quoting Amin Mirzai : > Dear QE users and developers, > > > I was wondering if you could elaborate on possibility of modeling >

[Pw_forum] Excitation of inorganic materials

such as Y2SiO5 with TDDFPT module or in the larger context TDDFT itself? Thanks in advance, With kind regards, Amin Mirzai PhD candidate Division of Mechanics Lund University ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman