<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Are you using intel mkl library and gfortran for compiling? <br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
I have faced this problem whenever i am using SOC and rel pps. <br>
<br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
The solution is to do projwfc using a QE compiled version with netlib as the math library. You can still use the faster intel mkl for scf and nscf computations. Afterwards shift to qe compiled with netlib for projwfc.<br>
<br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Yasser Al Wahedi <br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Khalifa University <br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Assistant Professor <br>
<br>
</div>
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
<div dir="auto" style="direction: ltr; margin: 0; padding: 0; font-family: sans-serif; font-size: 11pt; color: black; ">
Get <a href="https://aka.ms/ghei36">Outlook for Android</a></div>
<br>
</div>
<br>
<br>
<br>
<div class="gmail_quote">On Fri, Jan 19, 2018 at 7:00 PM +0400, "Akmal Khan" <span dir="ltr">
<<a href="mailto:khanakmal982@gmail.com" target="_blank">khanakmal982@gmail.com</a>></span> wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="3D"ltr"">
<div dir="ltr">
<div>
<div>Dear QE users and experts,<br>
<br>
</div>
I am doing SOC calcualtion with relativistic pseudopotentials using quantum espresso 5.4.0. But the projwfc.x for Pdos is exiting without any crash file. the output for pdos is shown below. Any idea about this problem will be very
helpful.<br>
<br>
</div>
file Mo.rel-pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 4D 4D renormalized<br>
file S.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3P 3P renormalized<br>
file Si.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized<br>
file C.rel-pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P 2P renormalized<br>
<br>
Parallelization info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br>
Min 47 47 15 6153 6153 1063<br>
Max 48 48 16 6190 6190 1090<br>
Sum 379 379 121 49325 49325 8601<br>
<br>
<br>
Check: negative/imaginary core charge= -0.000016 0.000000<br>
<br>
negative rho (up, down): 7.062E-03 0.000E+00<br>
<br>
Gaussian broadening (read from input): ngauss,degauss= 1 0.009000<br>
<br>
<br>
Calling projwave_nc .... <br>
<br>
<br>
<br>
Thank You,<br>
A.Khan<br>
M.phil Research Student<br>
Hazara University <br>
Pakistan <br>
<br>
<br>
<br>
</div>
</div>
</blockquote>
</div>
</body>
</html>