<div dir="ltr"><font face="verdana, sans-serif">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 (norm-conserving) PPs since the USPP is not implemented in epsilon.x<span class="gmail_default" style="font-family:verdana,sans-serif">.</span></font><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent;color:rgb(0,0,0);font-family:"times new roman",serif"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent;color:rgb(0,0,0)">Kind Regards,</span><br></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left"><font face="verdana, sans-serif"><span lang="EN-US"><font color="#000000">National University of Ireland Galway,</font><font color="#3366ff"> </font></span></font><span style="color:rgb(0,0,0);font-family:verdana,sans-serif;background-color:transparent">Ireland</span></p></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">v.christhunathan1@nuigalway.ie</a></font></div><div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Apr 18, 2022 at 11:00 AM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<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: 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>
<<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>
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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>
<<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>
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>
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<br>
------------------------------<br>
<br>
Subject: Digest Footer<br>
<br>
_______________________________________________<br>
<br>
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people and expresses its concerns about the devastating<br>
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country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples.<br>
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------------------------------<br>
<br>
End of users Digest, Vol 177, Issue 17<br>
**************************************<br>
</blockquote></div>