<div dir="ltr"><br> Program epsilon v.6.4.1 starts on 24Apr2022 at 13: 1:54 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI & OpenMP), running on 4 processor cores<br> Number of MPI processes: 1<br> Threads/MPI process: 4<br><br> MPI processes distributed on 1 nodes<br><br><br> Reading input file...<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine epsilon (1):<br> reading namelist ENERGY_GRID<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br>job aborted:<br>[ranks] message<br><br>[0] application aborted<br>aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le sam. 23 avr. 2022 à 06:42, Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn">mohamed.saadi@fst.utm.tn</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">hi Vivek<br>Thank you for your response, even with
(norm-conserving) PPs, i had the same problem
Error in routine epsilon (1):<br>> reading namelist ENERGY_GRID.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Le mar. 19 avr. 2022 à 12:00, <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
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1. Re: users Digest, Vol 177, Issue 17 (Vivek Christhunathan)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Tue, 19 Apr 2022 10:01:41 +0100<br>
From: Vivek Christhunathan <<a href="mailto:vivekppn@gmail.com" target="_blank">vivekppn@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] users Digest, Vol 177, Issue 17<br>
Message-ID:<br>
<<a href="mailto:CAN1Afcf%2Bu51H-Eza_o0CxUZznZxWH8vRKL6F2RzzsR3fy9HRHA@mail.gmail.com" target="_blank">CAN1Afcf+u51H-Eza_o0CxUZznZxWH8vRKL6F2RzzsR3fy9HRHA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi Mohamed,<br>
<br>
>>ATOMIC_SPECIES<br>
>>Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>
>>O 15.99940 O.pbe-rrkjus.UPF<br>
>>Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
<br>
I think the pseudopotentials (PPs) used here are USPP. Try to use NC<br>
(norm-conserving) PPs since the USPP is not implemented in epsilon.x.<br>
<br>
Kind Regards,<br>
<br>
Vivek C<br>
<br>
<br>
__________________________________<br>
<br>
Vivek Christhunathan<br>
<br>
PhD researcher<br>
<br>
Mechanical Engineering<br>
<br>
College of Engineering and Informatics<br>
<br>
Alice Perry Engineering Building<br>
<br>
National University of Ireland Galway, Ireland<br>
E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a><br>
Phone: +353 899811181, +91 9600752742<br>
<br>
<br>
<br>
On Mon, Apr 18, 2022 at 11:00 AM <<a href="mailto:users-request@lists.quantum-espresso.org" target="_blank">users-request@lists.quantum-espresso.org</a>><br>
wrote:<br>
<br>
> Send users mailing list submissions to<br>
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><br>
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> or, via email, send a message with subject or body 'help' to<br>
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> When replying, please edit your Subject line so it is more specific<br>
> than "Re: Contents of users digest..."<br>
><br>
><br>
> Today's Topics:<br>
><br>
> 1. Re: epsilon calculation (Mohamed Saadi)<br>
> 2. epsilon calculation (Mohamed Saadi)<br>
><br>
><br>
> ----------------------------------------------------------------------<br>
><br>
> Message: 1<br>
> Date: Mon, 18 Apr 2022 06:27:26 +0200<br>
> From: Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: Re: [QE-users] epsilon calculation<br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CANuzBu_smV1c89rKnuvLXQEyuUreK%2BSnc-eYtZsWWKBtXJAcJA@mail.gmail.com" target="_blank">CANuzBu_smV1c89rKnuvLXQEyuUreK+Snc-eYtZsWWKBtXJAcJA@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> i have already do my account, so i hope having a response to my problem.<br>
><br>
> Le lun. 18 avr. 2022 ? 00:08, Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>> a<br>
> ?crit :<br>
><br>
> > in this one you will found my compilation<br>
> > my question is why i had a crash in epsilon calculation<br>
> ><br>
> -------------- next part --------------<br>
> An HTML attachment was scrubbed...<br>
> URL: <<br>
> <a href="http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html" rel="noreferrer" target="_blank">http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html</a><br>
> ><br>
><br>
> ------------------------------<br>
><br>
> Message: 2<br>
> Date: Mon, 18 Apr 2022 10:52:43 +0200<br>
> From: Mohamed Saadi <<a href="mailto:mohamed.saadi@fst.utm.tn" target="_blank">mohamed.saadi@fst.utm.tn</a>><br>
> To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> Subject: [QE-users] epsilon calculation<br>
> Message-ID:<br>
> <<br>
> <a href="mailto:CANuzBu-ZSR_a7Sxm1fBzt3HiUfokCjYJPYuufXRwG5N84vK2KA@mail.gmail.com" target="_blank">CANuzBu-ZSR_a7Sxm1fBzt3HiUfokCjYJPYuufXRwG5N84vK2KA@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="utf-8"<br>
><br>
> I tried to calculate epsilon but I got a crash message. Can you help me to<br>
> fix the problem. thank you all.<br>
> this the <a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
> &CONTROL<br>
> calculation = "scf"<br>
> etot_conv_thr = 2.00000e-01<br>
> forc_conv_thr = 1.00000e-01<br>
> max_seconds = 8.64000e+04<br>
> outdir = './out/'<br>
> prefix = 'aiida'<br>
> pseudo_dir = './pseudo/'<br>
> restart_mode = "from_scratch"<br>
> tprnfor = .TRUE.<br>
> tstress = .TRUE.<br>
> verbosity = "high"<br>
> /<br>
><br>
> &SYSTEM<br>
> a = 5.41413e+00<br>
> b = 7.66103e+00<br>
> c = 5.43413e+00<br>
> constrained_magnetization = "none"<br>
> degauss = 1.00000e-02<br>
> ecutrho = 3.69050e+02<br>
> ecutwfc = 4.10056e+01<br>
> ibrav = 8<br>
> lda_plus_u = .FALSE.<br>
> nat = 20<br>
> nbnd = 160<br>
> nosym = .TRUE.<br>
> nspin = 2<br>
> ntyp = 3<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> starting_magnetization(1) = 1.00000e-01<br>
> starting_magnetization(2) = 1.00000e-01<br>
> starting_magnetization(3) = 5.38462e-01<br>
> /<br>
><br>
> &ELECTRONS<br>
> conv_thr = 4.00000e-09<br>
> electron_maxstep = 80<br>
> mixing_beta = 4.00000e-01<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
> /<br>
><br>
> K_POINTS {automatic}<br>
> 2 2 2 0 0 0<br>
><br>
> ATOMIC_SPECIES<br>
> Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>
> O 15.99940 O.pbe-rrkjus.UPF<br>
> Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
><br>
> ATOMIC_POSITIONS {angstrom}<br>
> Cu 2.707064 0.000000 0.000000<br>
> Cu 2.707064 3.830516 0.000000<br>
> Cu 0.000000 0.000000 2.717067<br>
> Cu 0.000000 3.830516 2.717067<br>
> O 2.691012 5.745774 0.354333<br>
> O 1.193602 0.271020 1.213727<br>
> O 1.193602 3.559496 1.213727<br>
> O 3.900665 0.271020 1.503340<br>
> O 3.900665 3.559496 1.503340<br>
> O 5.398075 5.745774 2.362733<br>
> O 0.016052 1.915258 3.071400<br>
> O 1.513462 4.101536 3.930793<br>
> O 1.513462 7.390012 3.930793<br>
> O 4.220525 4.101536 4.220406<br>
> O 4.220525 7.390012 4.220406<br>
> O 2.723115 1.915258 5.079800<br>
> Pr 5.228475 1.915258 0.034440<br>
> Pr 2.521412 1.915258 2.682627<br>
> Pr 2.892715 5.745774 2.751506<br>
> Pr 0.185652 5.745774 5.399693<br>
><br>
> the <a href="http://nscf.in" rel="noreferrer" target="_blank">nscf.in</a><br>
> &CONTROL<br>
> calculation = "nscf"<br>
> etot_conv_thr = 2.00000e-01<br>
> forc_conv_thr = 1.00000e-01<br>
> max_seconds = 8.64000e+04<br>
> outdir = './out/'<br>
> prefix = 'aiida'<br>
> pseudo_dir = './pseudo/'<br>
> tprnfor = .TRUE.<br>
> tstress = .TRUE.<br>
> verbosity = "high"<br>
> /<br>
><br>
> &SYSTEM<br>
> a = 5.41413e+00<br>
> b = 7.66103e+00<br>
> c = 5.43413e+00<br>
> constrained_magnetization = "none"<br>
> degauss = 1.00000e-02<br>
> ecutrho = 3.69050e+02<br>
> ecutwfc = 4.10056e+01<br>
> ibrav = 8<br>
> lda_plus_u = .FALSE.<br>
> nat = 20<br>
> nbnd = 160<br>
> nosym = .TRUE.<br>
> nspin = 2<br>
> ntyp = 3<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> starting_magnetization(1) = 1.00000e-01<br>
> starting_magnetization(2) = 1.00000e-01<br>
> starting_magnetization(3) = 5.38462e-01<br>
> /<br>
><br>
> &ELECTRONS<br>
> conv_thr = 4.00000e-09<br>
> electron_maxstep = 80<br>
> mixing_beta = 4.00000e-01<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
> /<br>
><br>
> &DOS<br>
> degauss = 1.00000e-02<br>
> deltae = 1.00000e-02<br>
> emax = 5.00000e+01<br>
> emin = -5.00000e+01<br>
> ngauss = 0<br>
> /<br>
><br>
> &PROJWFC<br>
> degauss = 1.00000e-02<br>
> deltae = 1.00000e-02<br>
> emax = 5.00000e+01<br>
> emin = -5.00000e+01<br>
> ngauss = 0<br>
> /<br>
><br>
> K_POINTS {crystal}<br>
> 240<br>
> 0.000000 0.000000 0.000000 1.000000<br>
> 0.022727 0.000000 0.000000 1.000000<br>
> 0.045455 0.000000 0.000000 1.000000<br>
> 0.068182 0.000000 0.000000 1.000000<br>
> 0.090909 0.000000 0.000000 1.000000<br>
> 0.113636 0.000000 0.000000 1.000000<br>
> 0.136364 0.000000 0.000000 1.000000<br>
> 0.159091 0.000000 0.000000 1.000000<br>
> 0.181818 0.000000 0.000000 1.000000<br>
> 0.204545 0.000000 0.000000 1.000000<br>
> 0.227273 0.000000 0.000000 1.000000<br>
> 0.250000 0.000000 0.000000 1.000000<br>
> 0.272727 0.000000 0.000000 1.000000<br>
> 0.295455 0.000000 0.000000 1.000000<br>
> 0.318182 0.000000 0.000000 1.000000<br>
> 0.340909 0.000000 0.000000 1.000000<br>
> 0.363636 0.000000 0.000000 1.000000<br>
> 0.386364 0.000000 0.000000 1.000000<br>
> 0.409091 0.000000 0.000000 1.000000<br>
> 0.431818 0.000000 0.000000 1.000000<br>
> 0.454545 0.000000 0.000000 1.000000<br>
> 0.477273 0.000000 0.000000 1.000000<br>
> 0.500000 0.000000 0.000000 1.000000<br>
> 0.500000 0.033333 0.000000 1.000000<br>
> 0.500000 0.066667 0.000000 1.000000<br>
> 0.500000 0.100000 0.000000 1.000000<br>
> 0.500000 0.133333 0.000000 1.000000<br>
> 0.500000 0.166667 0.000000 1.000000<br>
> 0.500000 0.200000 0.000000 1.000000<br>
> 0.500000 0.233333 0.000000 1.000000<br>
> 0.500000 0.266667 0.000000 1.000000<br>
> 0.500000 0.300000 0.000000 1.000000<br>
> 0.500000 0.333333 0.000000 1.000000<br>
> 0.500000 0.366667 0.000000 1.000000<br>
> 0.500000 0.400000 0.000000 1.000000<br>
> 0.500000 0.433333 0.000000 1.000000<br>
> 0.500000 0.466667 0.000000 1.000000<br>
> 0.500000 0.500000 0.000000 1.000000<br>
> 0.477273 0.500000 0.000000 1.000000<br>
> 0.454545 0.500000 0.000000 1.000000<br>
> 0.431818 0.500000 0.000000 1.000000<br>
> 0.409091 0.500000 0.000000 1.000000<br>
> 0.386364 0.500000 0.000000 1.000000<br>
> 0.363636 0.500000 0.000000 1.000000<br>
> 0.340909 0.500000 0.000000 1.000000<br>
> 0.318182 0.500000 0.000000 1.000000<br>
> 0.295455 0.500000 0.000000 1.000000<br>
> 0.272727 0.500000 0.000000 1.000000<br>
> 0.250000 0.500000 0.000000 1.000000<br>
> 0.227273 0.500000 0.000000 1.000000<br>
> 0.204545 0.500000 0.000000 1.000000<br>
> 0.181818 0.500000 0.000000 1.000000<br>
> 0.159091 0.500000 0.000000 1.000000<br>
> 0.136364 0.500000 0.000000 1.000000<br>
> 0.113636 0.500000 0.000000 1.000000<br>
> 0.090909 0.500000 0.000000 1.000000<br>
> 0.068182 0.500000 0.000000 1.000000<br>
> 0.045455 0.500000 0.000000 1.000000<br>
> 0.022727 0.500000 0.000000 1.000000<br>
> 0.000000 0.500000 0.000000 1.000000<br>
> 0.000000 0.466667 0.000000 1.000000<br>
> 0.000000 0.433333 0.000000 1.000000<br>
> 0.000000 0.400000 0.000000 1.000000<br>
> 0.000000 0.366667 0.000000 1.000000<br>
> 0.000000 0.333333 0.000000 1.000000<br>
> 0.000000 0.300000 0.000000 1.000000<br>
> 0.000000 0.266667 0.000000 1.000000<br>
> 0.000000 0.233333 0.000000 1.000000<br>
> 0.000000 0.200000 0.000000 1.000000<br>
> 0.000000 0.166667 0.000000 1.000000<br>
> 0.000000 0.133333 0.000000 1.000000<br>
> 0.000000 0.100000 0.000000 1.000000<br>
> 0.000000 0.066667 0.000000 1.000000<br>
> 0.000000 0.033333 0.000000 1.000000<br>
> 0.000000 0.000000 0.000000 1.000000<br>
> 0.000000 0.000000 0.022727 1.000000<br>
> 0.000000 0.000000 0.045455 1.000000<br>
> 0.000000 0.000000 0.068182 1.000000<br>
> 0.000000 0.000000 0.090909 1.000000<br>
> 0.000000 0.000000 0.113636 1.000000<br>
> 0.000000 0.000000 0.136364 1.000000<br>
> 0.000000 0.000000 0.159091 1.000000<br>
> 0.000000 0.000000 0.181818 1.000000<br>
> 0.000000 0.000000 0.204545 1.000000<br>
> 0.000000 0.000000 0.227273 1.000000<br>
> 0.000000 0.000000 0.250000 1.000000<br>
> 0.000000 0.000000 0.272727 1.000000<br>
> 0.000000 0.000000 0.295455 1.000000<br>
> 0.000000 0.000000 0.318182 1.000000<br>
> 0.000000 0.000000 0.340909 1.000000<br>
> 0.000000 0.000000 0.363636 1.000000<br>
> 0.000000 0.000000 0.386364 1.000000<br>
> 0.000000 0.000000 0.409091 1.000000<br>
> 0.000000 0.000000 0.431818 1.000000<br>
> 0.000000 0.000000 0.454545 1.000000<br>
> 0.000000 0.000000 0.477273 1.000000<br>
> 0.000000 0.000000 0.500000 1.000000<br>
> 0.022727 0.000000 0.500000 1.000000<br>
> 0.045455 0.000000 0.500000 1.000000<br>
> 0.068182 0.000000 0.500000 1.000000<br>
> 0.090909 0.000000 0.500000 1.000000<br>
> 0.113636 0.000000 0.500000 1.000000<br>
> 0.136364 0.000000 0.500000 1.000000<br>
> 0.159091 0.000000 0.500000 1.000000<br>
> 0.181818 0.000000 0.500000 1.000000<br>
> 0.204545 0.000000 0.500000 1.000000<br>
> 0.227273 0.000000 0.500000 1.000000<br>
> 0.250000 0.000000 0.500000 1.000000<br>
> 0.272727 0.000000 0.500000 1.000000<br>
> 0.295455 0.000000 0.500000 1.000000<br>
> 0.318182 0.000000 0.500000 1.000000<br>
> 0.340909 0.000000 0.500000 1.000000<br>
> 0.363636 0.000000 0.500000 1.000000<br>
> 0.386364 0.000000 0.500000 1.000000<br>
> 0.409091 0.000000 0.500000 1.000000<br>
> 0.431818 0.000000 0.500000 1.000000<br>
> 0.454545 0.000000 0.500000 1.000000<br>
> 0.477273 0.000000 0.500000 1.000000<br>
> 0.500000 0.000000 0.500000 1.000000<br>
> 0.500000 0.033333 0.500000 1.000000<br>
> 0.500000 0.066667 0.500000 1.000000<br>
> 0.500000 0.100000 0.500000 1.000000<br>
> 0.500000 0.133333 0.500000 1.000000<br>
> 0.500000 0.166667 0.500000 1.000000<br>
> 0.500000 0.200000 0.500000 1.000000<br>
> 0.500000 0.233333 0.500000 1.000000<br>
> 0.500000 0.266667 0.500000 1.000000<br>
> 0.500000 0.300000 0.500000 1.000000<br>
> 0.500000 0.333333 0.500000 1.000000<br>
> 0.500000 0.366667 0.500000 1.000000<br>
> 0.500000 0.400000 0.500000 1.000000<br>
> 0.500000 0.433333 0.500000 1.000000<br>
> 0.500000 0.466667 0.500000 1.000000<br>
> 0.500000 0.500000 0.500000 1.000000<br>
> 0.477273 0.500000 0.500000 1.000000<br>
> 0.454545 0.500000 0.500000 1.000000<br>
> 0.431818 0.500000 0.500000 1.000000<br>
> 0.409091 0.500000 0.500000 1.000000<br>
> 0.386364 0.500000 0.500000 1.000000<br>
> 0.363636 0.500000 0.500000 1.000000<br>
> 0.340909 0.500000 0.500000 1.000000<br>
> 0.318182 0.500000 0.500000 1.000000<br>
> 0.295455 0.500000 0.500000 1.000000<br>
> 0.272727 0.500000 0.500000 1.000000<br>
> 0.250000 0.500000 0.500000 1.000000<br>
> 0.227273 0.500000 0.500000 1.000000<br>
> 0.204545 0.500000 0.500000 1.000000<br>
> 0.181818 0.500000 0.500000 1.000000<br>
> 0.159091 0.500000 0.500000 1.000000<br>
> 0.136364 0.500000 0.500000 1.000000<br>
> 0.113636 0.500000 0.500000 1.000000<br>
> 0.090909 0.500000 0.500000 1.000000<br>
> 0.068182 0.500000 0.500000 1.000000<br>
> 0.045455 0.500000 0.500000 1.000000<br>
> 0.022727 0.500000 0.500000 1.000000<br>
> 0.000000 0.500000 0.500000 1.000000<br>
> 0.000000 0.466667 0.500000 1.000000<br>
> 0.000000 0.433333 0.500000 1.000000<br>
> 0.000000 0.400000 0.500000 1.000000<br>
> 0.000000 0.366667 0.500000 1.000000<br>
> 0.000000 0.333333 0.500000 1.000000<br>
> 0.000000 0.300000 0.500000 1.000000<br>
> 0.000000 0.266667 0.500000 1.000000<br>
> 0.000000 0.233333 0.500000 1.000000<br>
> 0.000000 0.200000 0.500000 1.000000<br>
> 0.000000 0.166667 0.500000 1.000000<br>
> 0.000000 0.133333 0.500000 1.000000<br>
> 0.000000 0.100000 0.500000 1.000000<br>
> 0.000000 0.066667 0.500000 1.000000<br>
> 0.000000 0.033333 0.500000 1.000000<br>
> 0.000000 0.000000 0.500000 1.000000<br>
> 0.500000 0.000000 0.000000 1.000000<br>
> 0.500000 0.000000 0.022727 1.000000<br>
> 0.500000 0.000000 0.045455 1.000000<br>
> 0.500000 0.000000 0.068182 1.000000<br>
> 0.500000 0.000000 0.090909 1.000000<br>
> 0.500000 0.000000 0.113636 1.000000<br>
> 0.500000 0.000000 0.136364 1.000000<br>
> 0.500000 0.000000 0.159091 1.000000<br>
> 0.500000 0.000000 0.181818 1.000000<br>
> 0.500000 0.000000 0.204545 1.000000<br>
> 0.500000 0.000000 0.227273 1.000000<br>
> 0.500000 0.000000 0.250000 1.000000<br>
> 0.500000 0.000000 0.272727 1.000000<br>
> 0.500000 0.000000 0.295455 1.000000<br>
> 0.500000 0.000000 0.318182 1.000000<br>
> 0.500000 0.000000 0.340909 1.000000<br>
> 0.500000 0.000000 0.363636 1.000000<br>
> 0.500000 0.000000 0.386364 1.000000<br>
> 0.500000 0.000000 0.409091 1.000000<br>
> 0.500000 0.000000 0.431818 1.000000<br>
> 0.500000 0.000000 0.454545 1.000000<br>
> 0.500000 0.000000 0.477273 1.000000<br>
> 0.500000 0.000000 0.500000 1.000000<br>
> 0.000000 0.500000 0.000000 1.000000<br>
> 0.000000 0.500000 0.022727 1.000000<br>
> 0.000000 0.500000 0.045455 1.000000<br>
> 0.000000 0.500000 0.068182 1.000000<br>
> 0.000000 0.500000 0.090909 1.000000<br>
> 0.000000 0.500000 0.113636 1.000000<br>
> 0.000000 0.500000 0.136364 1.000000<br>
> 0.000000 0.500000 0.159091 1.000000<br>
> 0.000000 0.500000 0.181818 1.000000<br>
> 0.000000 0.500000 0.204545 1.000000<br>
> 0.000000 0.500000 0.227273 1.000000<br>
> 0.000000 0.500000 0.250000 1.000000<br>
> 0.000000 0.500000 0.272727 1.000000<br>
> 0.000000 0.500000 0.295455 1.000000<br>
> 0.000000 0.500000 0.318182 1.000000<br>
> 0.000000 0.500000 0.340909 1.000000<br>
> 0.000000 0.500000 0.363636 1.000000<br>
> 0.000000 0.500000 0.386364 1.000000<br>
> 0.000000 0.500000 0.409091 1.000000<br>
> 0.000000 0.500000 0.431818 1.000000<br>
> 0.000000 0.500000 0.454545 1.000000<br>
> 0.000000 0.500000 0.477273 1.000000<br>
> 0.000000 0.500000 0.500000 1.000000<br>
> 0.500000 0.500000 0.000000 1.000000<br>
> 0.500000 0.500000 0.022727 1.000000<br>
> 0.500000 0.500000 0.045455 1.000000<br>
> 0.500000 0.500000 0.068182 1.000000<br>
> 0.500000 0.500000 0.090909 1.000000<br>
> 0.500000 0.500000 0.113636 1.000000<br>
> 0.500000 0.500000 0.136364 1.000000<br>
> 0.500000 0.500000 0.159091 1.000000<br>
> 0.500000 0.500000 0.181818 1.000000<br>
> 0.500000 0.500000 0.204545 1.000000<br>
> 0.500000 0.500000 0.227273 1.000000<br>
> 0.500000 0.500000 0.250000 1.000000<br>
> 0.500000 0.500000 0.272727 1.000000<br>
> 0.500000 0.500000 0.295455 1.000000<br>
> 0.500000 0.500000 0.318182 1.000000<br>
> 0.500000 0.500000 0.340909 1.000000<br>
> 0.500000 0.500000 0.363636 1.000000<br>
> 0.500000 0.500000 0.386364 1.000000<br>
> 0.500000 0.500000 0.409091 1.000000<br>
> 0.500000 0.500000 0.431818 1.000000<br>
> 0.500000 0.500000 0.454545 1.000000<br>
> 0.500000 0.500000 0.477273 1.000000<br>
> 0.500000 0.500000 0.500000 1.000000<br>
><br>
> ATOMIC_SPECIES<br>
> Cu 63.54600 Cu.pbe-n-van_ak.UPF<br>
> O 15.99940 O.pbe-rrkjus.UPF<br>
> Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF<br>
><br>
> ATOMIC_POSITIONS {angstrom}<br>
> Cu 2.707064 0.000000 0.000000<br>
> Cu 2.707064 3.830516 0.000000<br>
> Cu 0.000000 0.000000 2.717067<br>
> Cu 0.000000 3.830516 2.717067<br>
> O 2.691012 5.745774 0.354333<br>
> O 1.193602 0.271020 1.213727<br>
> O 1.193602 3.559496 1.213727<br>
> O 3.900665 0.271020 1.503340<br>
> O 3.900665 3.559496 1.503340<br>
> O 5.398075 5.745774 2.362733<br>
> O 0.016052 1.915258 3.071400<br>
> O 1.513462 4.101536 3.930793<br>
> O 1.513462 7.390012 3.930793<br>
> O 4.220525 4.101536 4.220406<br>
> O 4.220525 7.390012 4.220406<br>
> O 2.723115 1.915258 5.079800<br>
> Pr 5.228475 1.915258 0.034440<br>
> Pr 2.521412 1.915258 2.682627<br>
> Pr 2.892715 5.745774 2.751506<br>
> Pr 0.185652 5.745774 5.399693<br>
><br>
> the <a href="http://eps.in" rel="noreferrer" target="_blank">eps.in</a><br>
> &inputpp<br>
> calculation = 'jdos'<br>
> outdir = './out/'<br>
> prefix = 'aiida'<br>
> /<br>
> &energy_grid<br>
> smeartype ='gauss'<br>
> intersmear = 0.136d0<br>
> intrasmear = 0.01d0<br>
> wmax = 30.0d0<br>
> wmin = 0.0d0<br>
> nw = 600<br>
> shift= 0.0d0<br>
> /<br>
> eps.out<br>
><br>
> Program epsilon v.6.4.1 starts on 18Apr2022 at 0: 4:40<br>
><br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
> URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work. More details<br>
> at<br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
><br>
> Parallel version (MPI & OpenMP), running on 4 processor cores<br>
> Number of MPI processes: 1<br>
> Threads/MPI process: 4<br>
><br>
> MPI processes distributed on 1 nodes<br>
><br>
><br>
> Reading input file...<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine epsilon (1):<br>
> reading namelist ENERGY_GRID<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> job aborted:<br>
> [ranks] message<br>
><br>
> [0] application aborted<br>
> aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0<br>
> -------------- next part --------------<br>
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> ><br>
><br>
> ------------------------------<br>
><br>
> Subject: Digest Footer<br>
><br>
> _______________________________________________<br>
><br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
> country and on the free and peaceful scientific, cultural,<br>
> and economic cooperation amongst peoples.<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
> ------------------------------<br>
><br>
> End of users Digest, Vol 177, Issue 17<br>
> **************************************<br>
><br>
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<br>
------------------------------<br>
<br>
Subject: Digest Footer<br>
<br>
_______________________________________________<br>
<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples.<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
------------------------------<br>
<br>
End of users Digest, Vol 177, Issue 18<br>
**************************************<br>
</blockquote></div>
</blockquote></div>