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Further small cleanup.
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dalcorso committed Apr 3, 2018
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2 changes: 1 addition & 1 deletion _config.yml
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theme: jekyll-theme-slate
title: Welcome to thermo_pw
title: THERMO_PW
5 changes: 1 addition & 4 deletions index.md
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Expand Up @@ -12,8 +12,7 @@ can be found <a href="https://people.sissa.it/dalcorso/thermo_pw/user_guide/inde
<p align="justify"> Presently there is no reference work for citing <code>thermo_pw</code>. If you want to mention it in your work, you can put a reference to this web page.</p>
<p align="justify">The following papers have been written using
<code>thermo_pw</code>:</p>
<br>
<br>

1. A. Urru and A. Dal Corso,
Clean Os(0001) electronic surface states: a first-principle fully relativistic investigation,
<a href="https://www.sciencedirect.com/science/article/pii/S0039602817309469">Surf. Sci. <B> 671</B>, 17 (2018).</a>
Expand Down Expand Up @@ -73,8 +72,6 @@ Please do not send me questions about the input of <code>pw.x</code>.
If you are new to QE, please ask to the
<code>[email protected]</code> mailing list or search
in the examples directories.</p>
<br>
<br>

**Thermo_pw downloads**:
<br>
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26 changes: 12 additions & 14 deletions thermo_pw_help.md
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Expand Up @@ -3,7 +3,6 @@
<p align="justify"> The <code>thermo_pw</code> code is hosted at <a href="https://github.com/dalcorso/thermo_pw">https://github.com/dalcorso/thermo_pw</a>. To download it you need
the <code>git</code>
package installed. Then you can give the command:</p>
<br>
<p align="center">
<code>git clone https://github.com/dalcorso/thermo_pw</code>
</p>
Expand Down Expand Up @@ -42,17 +41,16 @@ it is better to download
given above to compile and run. Although now <code>thermo_pw</code> has been
used for several years and can be considered reasonably stable, it remains an
experimental code given as it is.</p>
<br><br>
Before using <code>thermo_pw</code>, please apply the patches given
below.
<br><br>
<p align="justify"> Before using <code>thermo_pw</code>, please apply the
patches given below.</p>

**Known problems of thermo_pw.0.9.0**:
<br>
* Phonons + tetrahedra are not working (not implemented yet).
* Phonons + lsda are not working (use one of previous versions).
<br>

**Patches to thermo_pw.0.9.0**:
**Patches for thermo_pw.0.9.0**:
<br>
* EELS with US-PP has still a bug. At line 75 of
<code>qe/addusddenseq.f90</code> change <code>gg</code> with <code>qmod</code>.
Expand All @@ -67,15 +65,15 @@ call to <code>set_kplusq</code>.
* Some compilers could have problems to compile the routine <code>thermo_pw/qe/set_kplusq.f90</code>. Use the following <a href="http://people.sissa.it/~dalcorso/thermo_pw/set_kplusq.f90">set_kplusq.f90</a>.
<br>

**Patches to thermo_pw.0.8.0**:
**Patches for thermo_pw.0.8.0**:
<br>
* A bug might create some differences for phonons and US and PAW-PP calculated
with images, so for these cases update to <code>thermo_pw.0.9.0</code> is
recommended.
It might affect also previous versions that use the new xml output.
<br>

**Patches to thermo_pw.0.7.0**:
**Patches for thermo_pw.0.7.0**:
<br>
* With pools, all bands are red in the band plot. At line 550 of
<code>src/sym_band_sub.f90</code> substitute <code>nks</code> with
Expand All @@ -89,7 +87,7 @@ in the patch
<a href="https://github.com/dalcorso/thermo_pw/commit/c39f6f063433a4766dbd1999a51316f19adeebbd">c39f6f0</a>
<br>

**Patches to thermo_pw.0.6.0**:
**Patches for thermo_pw.0.6.0**:
<br>
* There is a problem with anharmonic properties calculated recovering the run
with <code>after_disp=.TRUE.</code> introduced in this version. Take the file
Expand All @@ -101,13 +99,13 @@ change 1D-8 with 1D-5.
<code>thermo_pw</code> might run out of clocks.
<br>

**Patches to thermo_pw.0.5.0**:
**Patches for thermo_pw.0.5.0**:
<br>
* Modules/clocks.f90 : line 41 set <code>maxclock=200</code> otherwise
<code>thermo_pw</code> might run out of clocks.
<br>

**Patches to thermo_pw.0.4.0**:
**Patches for thermo_pw.0.4.0**:
<br>
* A problem with max_geometries: this is a bug. Add the instruction
<code>ph_geometries=0</code> at the line 431 of the file
Expand All @@ -119,7 +117,7 @@ check commit
and make the same changes to <code>src/matdyn_sub.f90</code>.
<br>

**Patches to thermo_pw.0.3.0**:
**Patches for thermo_pw.0.3.0**:
<br>
* With some compilers the code crashes at the beginning.
Please change line 571 of <code>src/thermo_readin.f90</code> from
Expand All @@ -131,7 +129,7 @@ Please change line 571 of <code>src/thermo_readin.f90</code> from
<code>check_stop_init</code> not initialized. (Please apply commit 110838).
<br>

**Patches to thermo_pw.0.2.0**:
**Patches for thermo_pw.0.2.0**:
<br>
* Problem in anharmonic properties: use <code>thermo_pw.0.3.0</code> or higher,
or make the same changes as in commit
Expand All @@ -145,7 +143,7 @@ plots are double. Change as in commit
19386</a>.
<br>

**Patches to thermo_pw.0.1.0**:
**Patches for thermo_pw.0.1.0**:
<br>
* src/Makefile : line 83 change <code>THERMO_PW</code> with
<code>thermo_pw</code>.
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