It doesn't segfaults for me but it produces NaN's. Note that: - SCF convergence with fixed occupancies is very bad. I started from the charge density and wavefunctions obtained with smearing. - outdir='rhomb_U3', between ' ' Paolo
On Tue, Nov 12, 2019 at 10:52 PM Shenli Zhang <[email protected]> wrote: > Dear Iurii, > > > > Thank you so much for your reply. The output error “forrtl: severe (174): > SIGSEGV, segmentation fault occurred” is not in the output file of ph.x, > but is in the output file generated by the slurm system, which is a job > scheduler for the cluster I use. In the ph.x output, there is no error > message, but the program just stopped in the line “Calculating the > dnsorth_cart matrix…” > > I double checked the memory setting, it doesn’t seem to be the problem > here. As I’ve increased the number of CPUs used to the point where I could > actually run DFPT+U on an orthorhombic supercell of the same system. > > > > And thanks for the advice on the parameter settings. I reduced the > ecutrho/ecutwfc here in order to do a quick test. I tried the ultrasoft > pseudopotentials, and the error still persists. And yes my system is a > nonmagnetic insulator and the scf calculation converged successfully. > > > > The reason I think this error is probably due to the unit cell shape is > because I also created an orthorhombic supercell of the same system with > the same parameter settings, and I could run the DFPT+U without any problem. > > > > Regards, > > Shenli > > > > -- > > Shenli Zhang > > Postdoc > > Pritzker School of Molecular Engineering > > The University of Chicago > > 5640 South Ellis Avenue, Chicago, IL 60637 > > > > *From: *users <[email protected]> on behalf of > Timrov Iurii <[email protected]> > *Reply-To: *Quantum ESPRESSO users Forum <[email protected] > > > *Date: *Tuesday, November 12, 2019 at 11:31 AM > *To: *"[email protected]" <[email protected] > > > *Subject: *Re: [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1) > > > > Dear Shenli Zhang, > > > > > with an output error “forrtl: severe (174): SIGSEGV, segmentation fault > occurred” > > > > Was is printed in the output file of the PHonon calculation after the > crash? > > > > Check if you have enough RAM to run DFPT+U, because it is heavy. > > > > Your input for a PW SCF calculation has some problem: > > - ecutrho/ecutwfc = 4 - this is true for norm-conserving pseudopotentials. > But you are using PAW, for which the ratio should be 8 or more. Try to use > DFPT+U with ultrasoft pseudopotentials (the ratio should be also 8 or more). > > - nbnd=50 - this is not needed: just remove it from the input file > > - occupations='fixed' : is your system a nonmagnetic insulator? Did your > PW SCF calculation converged successfully? > > - conv_thr=1.0d-12 : I suggest to try conv_thr=1.0d-14 if you plan to > compute phonons afterwards. > > > > HTH > > > > Regards, > > Iurii > > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > > STI - IMX - THEOS and NCCR - MARVEL > > Swiss Federal Institute of Technology Lausanne (EPFL) > > CH-1015 Lausanne, Switzerland > +41 21 69 34 881 > > http://people.epfl.ch/265334 > ------------------------------ > > *From:* users <[email protected]> on behalf of > Shenli Zhang <[email protected]> > *Sent:* Tuesday, November 12, 2019 5:57:47 PM > *To:* [email protected] > *Subject:* [QE-users] Problem using ph.x with DFPT+U in QE 6.4.(1) > > > > Dear all, > > > > I’m testing phonon calculations using ph.x with DFPT+U in QE 6.4 and QE > 6.4.1, however the calculation always stops at the line “Calculating the > dnsorth_cart matrix…” with an output error “forrtl: severe (174): SIGSEGV, > segmentation fault occurred” > > I ran my system without U successfully. And I also ran the LiCoO2 +U > example successfully. The only difference I can think of between my input > file and the example file is the unit cell shape, where my LaCoO3 system > has a rhombohedral unit cell and the example LiCoO2 has an orthorhombic > one. Could this be a problem or did I make some mistakes? > > > > Attached are the input files for my system LCO. Thank you! > > > > SCF calculation input: > > &control > > calculation='scf' > > prefix='LaCoO3p_relax' > > outdir=rhomb_U3 > > pseudo_dir = '/home/shlzhang/QE_simulation/LaCoO3/pseudo', > > / > > &system > > nbnd=50 > > ibrav=-5, celldm(1)=10.1352, celldm(4) =0.47876847, nat=10, ntyp= 3, > > ecutwfc =90, ecutrho =360, !for PAW ecutrho=4*ecutwfc, but need test > > occupations='fixed' !energy units in Ry > > lda_plus_u=.true. Hubbard_U(2)=3 > > / > > &electrons > > conv_thr=1.0d-12 > > / > > &ions > > / > > &cell > > !cell_dofree='shape' > > / > > ATOMIC_SPECIES > > La 138.9055 La.pbe-spfn-kjpaw_psl.1.0.0.UPF > > Co 58.9332 Co.pbe-spn-kjpaw_psl.0.3.1.UPF > > O 16 O.pbe-n-kjpaw_psl.1.0.0.UPF > > ATOMIC_POSITIONS (crystal) > > O 0.312627155 0.750000000 0.187372845 > > O 0.750000000 0.187372845 0.312627155 > > O 0.187372845 0.312627155 0.750000000 > > O 0.687372845 0.250000000 0.812627155 > > O 0.812627155 0.687372845 0.250000000 > > O 0.250000000 0.812627155 0.687372845 > > Co -0.000000000 0.000000000 -0.000000000 > > Co 0.500000000 0.500000000 0.500000000 > > La 0.250000000 0.250000000 0.250000000 > > La 0.750000000 0.750000000 0.750000000 > > K_POINTS automatic > > 4 4 4 0 0 0 > > > > Phonon calculation input: > > > > phonons of bulk LaCoO3 at Gamma > > &inputph > > prefix='LaCoO3p_relax' > > outdir=rhomb_U3 > > fildyn='LaCoO3.dyn' > > max_seconds=82800 > > tr2_ph=1.0d-14 > > verbosity='debug' > > amass(1)=138.9055 > > amass(2)=58.9332 > > amass(3)=16 > > epsil=.true. > > trans=.true. > > / > > 0.00000000000 0.000000000000 0.000000000000000 > > > > > > -- > > Shenli Zhang > > Postdoc > > Pritzker School of Molecular Engineering > > The University of Chicago > > 5640 South Ellis Avenue, Chicago, IL 60637 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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