Hi Mohamed, >>ATOMIC_SPECIES >>Cu 63.54600 Cu.pbe-n-van_ak.UPF >>O 15.99940 O.pbe-rrkjus.UPF >>Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
I think the pseudopotentials (PPs) used here are USPP. Try to use NC (norm-conserving) PPs since the USPP is not implemented in epsilon.x. Kind Regards, Vivek C __________________________________ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Alice Perry Engineering Building National University of Ireland Galway, Ireland E-mail: [email protected] Phone: +353 899811181, +91 9600752742 On Mon, Apr 18, 2022 at 11:00 AM <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: epsilon calculation (Mohamed Saadi) > 2. epsilon calculation (Mohamed Saadi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 18 Apr 2022 06:27:26 +0200 > From: Mohamed Saadi <[email protected]> > To: [email protected] > Subject: Re: [QE-users] epsilon calculation > Message-ID: > < > canuzbu_smv1c89rknuvlxqeyuurek+snc-eytzswwkbtxja...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > i have already do my account, so i hope having a response to my problem. > > Le lun. 18 avr. 2022 ? 00:08, Mohamed Saadi <[email protected]> a > ?crit : > > > in this one you will found my compilation > > my question is why i had a crash in epsilon calculation > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Mon, 18 Apr 2022 10:52:43 +0200 > From: Mohamed Saadi <[email protected]> > To: [email protected] > Subject: [QE-users] epsilon calculation > Message-ID: > < > canuzbu-zsr_a7sxm1fbzt3hiufokcjyjpyuufxrwg5n84vk...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > I tried to calculate epsilon but I got a crash message. Can you help me to > fix the problem. thank you all. > this the scf.in > &CONTROL > calculation = "scf" > etot_conv_thr = 2.00000e-01 > forc_conv_thr = 1.00000e-01 > max_seconds = 8.64000e+04 > outdir = './out/' > prefix = 'aiida' > pseudo_dir = './pseudo/' > restart_mode = "from_scratch" > tprnfor = .TRUE. > tstress = .TRUE. > verbosity = "high" > / > > &SYSTEM > a = 5.41413e+00 > b = 7.66103e+00 > c = 5.43413e+00 > constrained_magnetization = "none" > degauss = 1.00000e-02 > ecutrho = 3.69050e+02 > ecutwfc = 4.10056e+01 > ibrav = 8 > lda_plus_u = .FALSE. > nat = 20 > nbnd = 160 > nosym = .TRUE. > nspin = 2 > ntyp = 3 > occupations = "smearing" > smearing = "gaussian" > starting_magnetization(1) = 1.00000e-01 > starting_magnetization(2) = 1.00000e-01 > starting_magnetization(3) = 5.38462e-01 > / > > &ELECTRONS > conv_thr = 4.00000e-09 > electron_maxstep = 80 > mixing_beta = 4.00000e-01 > startingpot = "atomic" > startingwfc = "atomic+random" > / > > K_POINTS {automatic} > 2 2 2 0 0 0 > > ATOMIC_SPECIES > Cu 63.54600 Cu.pbe-n-van_ak.UPF > O 15.99940 O.pbe-rrkjus.UPF > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS {angstrom} > Cu 2.707064 0.000000 0.000000 > Cu 2.707064 3.830516 0.000000 > Cu 0.000000 0.000000 2.717067 > Cu 0.000000 3.830516 2.717067 > O 2.691012 5.745774 0.354333 > O 1.193602 0.271020 1.213727 > O 1.193602 3.559496 1.213727 > O 3.900665 0.271020 1.503340 > O 3.900665 3.559496 1.503340 > O 5.398075 5.745774 2.362733 > O 0.016052 1.915258 3.071400 > O 1.513462 4.101536 3.930793 > O 1.513462 7.390012 3.930793 > O 4.220525 4.101536 4.220406 > O 4.220525 7.390012 4.220406 > O 2.723115 1.915258 5.079800 > Pr 5.228475 1.915258 0.034440 > Pr 2.521412 1.915258 2.682627 > Pr 2.892715 5.745774 2.751506 > Pr 0.185652 5.745774 5.399693 > > the nscf.in > &CONTROL > calculation = "nscf" > etot_conv_thr = 2.00000e-01 > forc_conv_thr = 1.00000e-01 > max_seconds = 8.64000e+04 > outdir = './out/' > prefix = 'aiida' > pseudo_dir = './pseudo/' > tprnfor = .TRUE. > tstress = .TRUE. > verbosity = "high" > / > > &SYSTEM > a = 5.41413e+00 > b = 7.66103e+00 > c = 5.43413e+00 > constrained_magnetization = "none" > degauss = 1.00000e-02 > ecutrho = 3.69050e+02 > ecutwfc = 4.10056e+01 > ibrav = 8 > lda_plus_u = .FALSE. > nat = 20 > nbnd = 160 > nosym = .TRUE. > nspin = 2 > ntyp = 3 > occupations = "smearing" > smearing = "gaussian" > starting_magnetization(1) = 1.00000e-01 > starting_magnetization(2) = 1.00000e-01 > starting_magnetization(3) = 5.38462e-01 > / > > &ELECTRONS > conv_thr = 4.00000e-09 > electron_maxstep = 80 > mixing_beta = 4.00000e-01 > startingpot = "atomic" > startingwfc = "atomic+random" > / > > &DOS > degauss = 1.00000e-02 > deltae = 1.00000e-02 > emax = 5.00000e+01 > emin = -5.00000e+01 > ngauss = 0 > / > > &PROJWFC > degauss = 1.00000e-02 > deltae = 1.00000e-02 > emax = 5.00000e+01 > emin = -5.00000e+01 > ngauss = 0 > / > > K_POINTS {crystal} > 240 > 0.000000 0.000000 0.000000 1.000000 > 0.022727 0.000000 0.000000 1.000000 > 0.045455 0.000000 0.000000 1.000000 > 0.068182 0.000000 0.000000 1.000000 > 0.090909 0.000000 0.000000 1.000000 > 0.113636 0.000000 0.000000 1.000000 > 0.136364 0.000000 0.000000 1.000000 > 0.159091 0.000000 0.000000 1.000000 > 0.181818 0.000000 0.000000 1.000000 > 0.204545 0.000000 0.000000 1.000000 > 0.227273 0.000000 0.000000 1.000000 > 0.250000 0.000000 0.000000 1.000000 > 0.272727 0.000000 0.000000 1.000000 > 0.295455 0.000000 0.000000 1.000000 > 0.318182 0.000000 0.000000 1.000000 > 0.340909 0.000000 0.000000 1.000000 > 0.363636 0.000000 0.000000 1.000000 > 0.386364 0.000000 0.000000 1.000000 > 0.409091 0.000000 0.000000 1.000000 > 0.431818 0.000000 0.000000 1.000000 > 0.454545 0.000000 0.000000 1.000000 > 0.477273 0.000000 0.000000 1.000000 > 0.500000 0.000000 0.000000 1.000000 > 0.500000 0.033333 0.000000 1.000000 > 0.500000 0.066667 0.000000 1.000000 > 0.500000 0.100000 0.000000 1.000000 > 0.500000 0.133333 0.000000 1.000000 > 0.500000 0.166667 0.000000 1.000000 > 0.500000 0.200000 0.000000 1.000000 > 0.500000 0.233333 0.000000 1.000000 > 0.500000 0.266667 0.000000 1.000000 > 0.500000 0.300000 0.000000 1.000000 > 0.500000 0.333333 0.000000 1.000000 > 0.500000 0.366667 0.000000 1.000000 > 0.500000 0.400000 0.000000 1.000000 > 0.500000 0.433333 0.000000 1.000000 > 0.500000 0.466667 0.000000 1.000000 > 0.500000 0.500000 0.000000 1.000000 > 0.477273 0.500000 0.000000 1.000000 > 0.454545 0.500000 0.000000 1.000000 > 0.431818 0.500000 0.000000 1.000000 > 0.409091 0.500000 0.000000 1.000000 > 0.386364 0.500000 0.000000 1.000000 > 0.363636 0.500000 0.000000 1.000000 > 0.340909 0.500000 0.000000 1.000000 > 0.318182 0.500000 0.000000 1.000000 > 0.295455 0.500000 0.000000 1.000000 > 0.272727 0.500000 0.000000 1.000000 > 0.250000 0.500000 0.000000 1.000000 > 0.227273 0.500000 0.000000 1.000000 > 0.204545 0.500000 0.000000 1.000000 > 0.181818 0.500000 0.000000 1.000000 > 0.159091 0.500000 0.000000 1.000000 > 0.136364 0.500000 0.000000 1.000000 > 0.113636 0.500000 0.000000 1.000000 > 0.090909 0.500000 0.000000 1.000000 > 0.068182 0.500000 0.000000 1.000000 > 0.045455 0.500000 0.000000 1.000000 > 0.022727 0.500000 0.000000 1.000000 > 0.000000 0.500000 0.000000 1.000000 > 0.000000 0.466667 0.000000 1.000000 > 0.000000 0.433333 0.000000 1.000000 > 0.000000 0.400000 0.000000 1.000000 > 0.000000 0.366667 0.000000 1.000000 > 0.000000 0.333333 0.000000 1.000000 > 0.000000 0.300000 0.000000 1.000000 > 0.000000 0.266667 0.000000 1.000000 > 0.000000 0.233333 0.000000 1.000000 > 0.000000 0.200000 0.000000 1.000000 > 0.000000 0.166667 0.000000 1.000000 > 0.000000 0.133333 0.000000 1.000000 > 0.000000 0.100000 0.000000 1.000000 > 0.000000 0.066667 0.000000 1.000000 > 0.000000 0.033333 0.000000 1.000000 > 0.000000 0.000000 0.000000 1.000000 > 0.000000 0.000000 0.022727 1.000000 > 0.000000 0.000000 0.045455 1.000000 > 0.000000 0.000000 0.068182 1.000000 > 0.000000 0.000000 0.090909 1.000000 > 0.000000 0.000000 0.113636 1.000000 > 0.000000 0.000000 0.136364 1.000000 > 0.000000 0.000000 0.159091 1.000000 > 0.000000 0.000000 0.181818 1.000000 > 0.000000 0.000000 0.204545 1.000000 > 0.000000 0.000000 0.227273 1.000000 > 0.000000 0.000000 0.250000 1.000000 > 0.000000 0.000000 0.272727 1.000000 > 0.000000 0.000000 0.295455 1.000000 > 0.000000 0.000000 0.318182 1.000000 > 0.000000 0.000000 0.340909 1.000000 > 0.000000 0.000000 0.363636 1.000000 > 0.000000 0.000000 0.386364 1.000000 > 0.000000 0.000000 0.409091 1.000000 > 0.000000 0.000000 0.431818 1.000000 > 0.000000 0.000000 0.454545 1.000000 > 0.000000 0.000000 0.477273 1.000000 > 0.000000 0.000000 0.500000 1.000000 > 0.022727 0.000000 0.500000 1.000000 > 0.045455 0.000000 0.500000 1.000000 > 0.068182 0.000000 0.500000 1.000000 > 0.090909 0.000000 0.500000 1.000000 > 0.113636 0.000000 0.500000 1.000000 > 0.136364 0.000000 0.500000 1.000000 > 0.159091 0.000000 0.500000 1.000000 > 0.181818 0.000000 0.500000 1.000000 > 0.204545 0.000000 0.500000 1.000000 > 0.227273 0.000000 0.500000 1.000000 > 0.250000 0.000000 0.500000 1.000000 > 0.272727 0.000000 0.500000 1.000000 > 0.295455 0.000000 0.500000 1.000000 > 0.318182 0.000000 0.500000 1.000000 > 0.340909 0.000000 0.500000 1.000000 > 0.363636 0.000000 0.500000 1.000000 > 0.386364 0.000000 0.500000 1.000000 > 0.409091 0.000000 0.500000 1.000000 > 0.431818 0.000000 0.500000 1.000000 > 0.454545 0.000000 0.500000 1.000000 > 0.477273 0.000000 0.500000 1.000000 > 0.500000 0.000000 0.500000 1.000000 > 0.500000 0.033333 0.500000 1.000000 > 0.500000 0.066667 0.500000 1.000000 > 0.500000 0.100000 0.500000 1.000000 > 0.500000 0.133333 0.500000 1.000000 > 0.500000 0.166667 0.500000 1.000000 > 0.500000 0.200000 0.500000 1.000000 > 0.500000 0.233333 0.500000 1.000000 > 0.500000 0.266667 0.500000 1.000000 > 0.500000 0.300000 0.500000 1.000000 > 0.500000 0.333333 0.500000 1.000000 > 0.500000 0.366667 0.500000 1.000000 > 0.500000 0.400000 0.500000 1.000000 > 0.500000 0.433333 0.500000 1.000000 > 0.500000 0.466667 0.500000 1.000000 > 0.500000 0.500000 0.500000 1.000000 > 0.477273 0.500000 0.500000 1.000000 > 0.454545 0.500000 0.500000 1.000000 > 0.431818 0.500000 0.500000 1.000000 > 0.409091 0.500000 0.500000 1.000000 > 0.386364 0.500000 0.500000 1.000000 > 0.363636 0.500000 0.500000 1.000000 > 0.340909 0.500000 0.500000 1.000000 > 0.318182 0.500000 0.500000 1.000000 > 0.295455 0.500000 0.500000 1.000000 > 0.272727 0.500000 0.500000 1.000000 > 0.250000 0.500000 0.500000 1.000000 > 0.227273 0.500000 0.500000 1.000000 > 0.204545 0.500000 0.500000 1.000000 > 0.181818 0.500000 0.500000 1.000000 > 0.159091 0.500000 0.500000 1.000000 > 0.136364 0.500000 0.500000 1.000000 > 0.113636 0.500000 0.500000 1.000000 > 0.090909 0.500000 0.500000 1.000000 > 0.068182 0.500000 0.500000 1.000000 > 0.045455 0.500000 0.500000 1.000000 > 0.022727 0.500000 0.500000 1.000000 > 0.000000 0.500000 0.500000 1.000000 > 0.000000 0.466667 0.500000 1.000000 > 0.000000 0.433333 0.500000 1.000000 > 0.000000 0.400000 0.500000 1.000000 > 0.000000 0.366667 0.500000 1.000000 > 0.000000 0.333333 0.500000 1.000000 > 0.000000 0.300000 0.500000 1.000000 > 0.000000 0.266667 0.500000 1.000000 > 0.000000 0.233333 0.500000 1.000000 > 0.000000 0.200000 0.500000 1.000000 > 0.000000 0.166667 0.500000 1.000000 > 0.000000 0.133333 0.500000 1.000000 > 0.000000 0.100000 0.500000 1.000000 > 0.000000 0.066667 0.500000 1.000000 > 0.000000 0.033333 0.500000 1.000000 > 0.000000 0.000000 0.500000 1.000000 > 0.500000 0.000000 0.000000 1.000000 > 0.500000 0.000000 0.022727 1.000000 > 0.500000 0.000000 0.045455 1.000000 > 0.500000 0.000000 0.068182 1.000000 > 0.500000 0.000000 0.090909 1.000000 > 0.500000 0.000000 0.113636 1.000000 > 0.500000 0.000000 0.136364 1.000000 > 0.500000 0.000000 0.159091 1.000000 > 0.500000 0.000000 0.181818 1.000000 > 0.500000 0.000000 0.204545 1.000000 > 0.500000 0.000000 0.227273 1.000000 > 0.500000 0.000000 0.250000 1.000000 > 0.500000 0.000000 0.272727 1.000000 > 0.500000 0.000000 0.295455 1.000000 > 0.500000 0.000000 0.318182 1.000000 > 0.500000 0.000000 0.340909 1.000000 > 0.500000 0.000000 0.363636 1.000000 > 0.500000 0.000000 0.386364 1.000000 > 0.500000 0.000000 0.409091 1.000000 > 0.500000 0.000000 0.431818 1.000000 > 0.500000 0.000000 0.454545 1.000000 > 0.500000 0.000000 0.477273 1.000000 > 0.500000 0.000000 0.500000 1.000000 > 0.000000 0.500000 0.000000 1.000000 > 0.000000 0.500000 0.022727 1.000000 > 0.000000 0.500000 0.045455 1.000000 > 0.000000 0.500000 0.068182 1.000000 > 0.000000 0.500000 0.090909 1.000000 > 0.000000 0.500000 0.113636 1.000000 > 0.000000 0.500000 0.136364 1.000000 > 0.000000 0.500000 0.159091 1.000000 > 0.000000 0.500000 0.181818 1.000000 > 0.000000 0.500000 0.204545 1.000000 > 0.000000 0.500000 0.227273 1.000000 > 0.000000 0.500000 0.250000 1.000000 > 0.000000 0.500000 0.272727 1.000000 > 0.000000 0.500000 0.295455 1.000000 > 0.000000 0.500000 0.318182 1.000000 > 0.000000 0.500000 0.340909 1.000000 > 0.000000 0.500000 0.363636 1.000000 > 0.000000 0.500000 0.386364 1.000000 > 0.000000 0.500000 0.409091 1.000000 > 0.000000 0.500000 0.431818 1.000000 > 0.000000 0.500000 0.454545 1.000000 > 0.000000 0.500000 0.477273 1.000000 > 0.000000 0.500000 0.500000 1.000000 > 0.500000 0.500000 0.000000 1.000000 > 0.500000 0.500000 0.022727 1.000000 > 0.500000 0.500000 0.045455 1.000000 > 0.500000 0.500000 0.068182 1.000000 > 0.500000 0.500000 0.090909 1.000000 > 0.500000 0.500000 0.113636 1.000000 > 0.500000 0.500000 0.136364 1.000000 > 0.500000 0.500000 0.159091 1.000000 > 0.500000 0.500000 0.181818 1.000000 > 0.500000 0.500000 0.204545 1.000000 > 0.500000 0.500000 0.227273 1.000000 > 0.500000 0.500000 0.250000 1.000000 > 0.500000 0.500000 0.272727 1.000000 > 0.500000 0.500000 0.295455 1.000000 > 0.500000 0.500000 0.318182 1.000000 > 0.500000 0.500000 0.340909 1.000000 > 0.500000 0.500000 0.363636 1.000000 > 0.500000 0.500000 0.386364 1.000000 > 0.500000 0.500000 0.409091 1.000000 > 0.500000 0.500000 0.431818 1.000000 > 0.500000 0.500000 0.454545 1.000000 > 0.500000 0.500000 0.477273 1.000000 > 0.500000 0.500000 0.500000 1.000000 > > ATOMIC_SPECIES > Cu 63.54600 Cu.pbe-n-van_ak.UPF > O 15.99940 O.pbe-rrkjus.UPF > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS {angstrom} > Cu 2.707064 0.000000 0.000000 > Cu 2.707064 3.830516 0.000000 > Cu 0.000000 0.000000 2.717067 > Cu 0.000000 3.830516 2.717067 > O 2.691012 5.745774 0.354333 > O 1.193602 0.271020 1.213727 > O 1.193602 3.559496 1.213727 > O 3.900665 0.271020 1.503340 > O 3.900665 3.559496 1.503340 > O 5.398075 5.745774 2.362733 > O 0.016052 1.915258 3.071400 > O 1.513462 4.101536 3.930793 > O 1.513462 7.390012 3.930793 > O 4.220525 4.101536 4.220406 > O 4.220525 7.390012 4.220406 > O 2.723115 1.915258 5.079800 > Pr 5.228475 1.915258 0.034440 > Pr 2.521412 1.915258 2.682627 > Pr 2.892715 5.745774 2.751506 > Pr 0.185652 5.745774 5.399693 > > the eps.in > &inputpp > calculation = 'jdos' > outdir = './out/' > prefix = 'aiida' > / > &energy_grid > smeartype ='gauss' > intersmear = 0.136d0 > intrasmear = 0.01d0 > wmax = 30.0d0 > wmin = 0.0d0 > nw = 600 > shift= 0.0d0 > / > eps.out > > Program epsilon v.6.4.1 starts on 18Apr2022 at 0: 4:40 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI & OpenMP), running on 4 processor cores > Number of MPI processes: 1 > Threads/MPI process: 4 > > MPI processes distributed on 1 nodes > > > Reading input file... > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine epsilon (1): > reading namelist ENERGY_GRID > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > job aborted: > [ranks] message > > [0] application aborted > aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/c2749ec8/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 177, Issue 17 > ************************************** >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
