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 <users-boun...@lists.quantum-espresso.org> on behalf of Shenli Zhang <shlzh...@uchicago.edu> Sent: Tuesday, November 12, 2019 5:57:47 PM To: users@lists.quantum-espresso.org 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
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