<div dir="ltr"><div><div><div><div>Thank you Gavin<br><br></div>I recompiled Boltztrap with ifort and the -so option has started working.<br><br></div>I am not sure why I installed it in the first place with gfortran. May be thats the default for Boltztrap and I did not modify the makefile.<br><br></div>But thank you for realizing this. It is working fine now.<br><br></div>Regards<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Feb 7, 2015 at 9:28 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Dear Sundareswari,<br>
<br>
Ok, I see now at the bottom of the screenshot you sent me that you
are using the correct command.<br>
<br>
When I run the Bi2Te3 test on my system, I have the following:<br>
<br>
<a href="mailto:username@computername:~/boltztrap-1.2.5/tests$" target="_blank">username@computername:~/boltztrap-1.2.5/tests$</a> mkdir Bi2Te3-1<br>
<a href="mailto:username@computername:~/boltztrap-1.2.5/tests$" target="_blank">username@computername:~/boltztrap-1.2.5/tests$</a> cd Bi2Te3-1<br>
<a href="mailto:username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$" target="_blank">username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$</a> cp
~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.struct Bi2Te3-1.struct<br>
<a href="mailto:username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$" target="_blank">username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$</a> cp
~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.intrans Bi2Te3-1.intrans<br>
<a href="mailto:username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$" target="_blank">username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$</a> cp
~/boltztrap-1.2.5/tests/Bi2Te3/Bi2Te3.energyso Bi2Te3-1.energyso<br>
<a href="mailto:username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$" target="_blank">username@computername:~/boltztrap-1.2.5/tests/Bi2Te3-1$</a>
~/boltztrap-1.2.5/src/x_trans BoltzTraP -so<br>
================ BoltzTraP vs 1.2.5 =============<br>
Bi2Te3-1
<br>
XXXXXXXX<br>
0.840506632006610 -0.121577986583840
5.000000000000000E-004 npoints<br>
1925<br>
864.6u 1.4s <font color="#33cc00"><b>14:28.44</b></font> 99.7%
0+0k 208+39008io 1pf+0w<br>
<br>
On my system, the Bi2Te3 test completes in about <b><font color="#33cc00">14 min and 28 sec</font></b>.<br>
<br>
In your screenshot, I see that you have:<br>
<br>
================ BoltzTraP vs 1.2.5 =============<br>
<br>
However, I don't see it printing in the terminal:<br>
<br>
Bi2Te3
<br>
XXXXXXXX<br>
<br>
or in my run above, I have instead:<br>
<br>
Bi2Te3-1
<br>
XXXXXXXX<br>
<br>
These lines are produced by the BoltzTraP executable file. So it
seems that your BoltzTraP executable might not be good (i.e., it
may have a runtime problem even though it compiled without
errors). I have compiled BoltzTraP with the same ifort compiler
settings that I used for WIEN2k. In your screenshot, it looks
like you might have used gfortran instead of ifort to compile
BoltzTraP. So you probably have to adjust compiler settings or
try a different compiler to get it to work.<br>
<br>
Kind Regards,<br>
<br>
Gavin<div><div class="h5"><br>
<br>
On 2/6/2015 11:27 PM, Murugan Sundareswari wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<p dir="ltr">Dear Gavin</p>
<p dir="ltr">Sorry that while copy pasting the command I missed p
-so, which I manually typed, hence it shows in lower case. I
sent you a screen shot of the boltztrap working but not coming
to an end.</p>
<p dir="ltr">The trace file does get filled with data upto 9874
line after which it is getting stuck...</p>
<p dir="ltr">Please advise. <br>
Regards<br>
</p>
<div class="gmail_quote">On Feb 7, 2015 10:56 AM, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>I think the problem is because you have the error:<br>
<br>
command BoltzTrap does not exist<br>
<br>
It looks like it might because you have a lower case 'p'
instead of a capital 'P' in BoltzTraP when executing
x_trans. <br>
<br>
On 2/6/2015 10:02 PM, Murugan Sundareswari wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div>Dear Mr Gavin<br>
<br>
<br>
</div>
I am attaching the screenshot of my running BoltzTraP.
case.trace file has 9874 lines of data....<br>
<br>
</div>
Regards<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Feb 7, 2015 at 10:17
AM, Murugan Sundareswari <span dir="ltr"><<a href="mailto:sundare65wien@gmail.com" target="_blank">sundare65wien@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Thanks Gavin for the suggestion.<br>
<br>
</div>
I tried to run BoltzTraP for Bi2Te3
(provided in tests folder of BoltzTrap).
The same issue as explained earlier
happened. So I am attaching the details in
some files.<br>
<br>
</div>
BoltzTraP.def says:<br>
5,'Bi2Te3.intrans', 'old',
'formatted',0<br>
6,'Bi2Te3.outputtrans', 'unknown',
'formatted',0<br>
20,'Bi2Te3.struct', 'old',
'formatted',0<br>
10,'Bi2Te3.energyso', 'old',
'formatted',0<br>
-1,'Bi2Te3', 'old','formatted',0<br>
</div>
<div><br>
</div>
Bi2Te3.outputtrans just has one line:<br>
Bi2Te3
XXXXXXXX<br>
<br>
</div>
Nothing more....<br>
<br>
</div>
Please advice.<br>
<div>
<div>
<div>
<div><br>
</div>
</div>
</div>
</div>
</div>
<div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Feb 7, 2015
at 12:24 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Probably,
there is not enough information given to
help. If you provide the contents of the
case.outputtrans, then maybe someone can
help as it might give us clues like tell
us what inputs are being used and in which
step in the calculation that it might be
stuck.
<div>
<div><br>
<br>
On 2/6/2015 10:18 AM, Murugan
Sundareswari wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Dear All,<br>
<br>
We were working on BoltzTrap. We
were able to get the output file in
less than 2-3 mins. However, when I
run BotzTrap -so, we do not get
errors but it seems to be running
indefinitely.<br>
<br>
What did we observe.<br>
<br>
1. Output trans file is created.
There are values in the file<br>
2. Even after an hour or two
BoltzTrap -so does not end its
execution<br>
3. We either stop execution or close
the terminal.<br>
<br>
Could some one help me understand
the issue?<br>
Am I missing something?<br>
<br>
Regards<br>
Sundareswari<br>
</blockquote>
</div>
</div>
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