Update on the band documentation

applications/chemistry/ADF/ADF.rst

@@ -1,6 +1,6 @@
 .. _ADF:
 
-====================================================================================
+=================================================
 The Amsterdam Density Functional modeling suite
 =================================================
 
@@ -9,13 +9,9 @@ This page contains general information about the ADF modeling suite installed on
 Related information:
 ====================
 
-.. toctree::
- :maxdepth: 1
+* `Info about the ADF program on Stallo <ADFprog.rst>`_
+* `Info abut the Band program on Stallo <Band.rst>`_
 
- ADFprog.rst
- firstime_adf.rst
- Band.rst
- firstime_band.rst
 
 General Information:
 ====================
@@ -71,17 +67,15 @@ Citation
 When publishing results obtained with the referred software referred, please do check the developers web page in order to find the correct citat\
 ion(s).
 
-More info on ADF and Band:
----------------------------
 
 Here are links to more information about ADF and Band on Stallo:
+-----------------------------------------------------------------
 
+* `Info about the ADF program on Stallo <ADFprog.rst>`_
+* `First time run of ADF <firstime_adf.rst>`_
+* `Info abut the Band program on Stallo <Band.rst>`_
+* `First time run of Band <firsttime_band.rst>`_
 
-.. toctree::
- :maxdepth: 1
-
- ADFprog.rst
- Band.rst
 
 
 

applications/chemistry/ADF/firstime_adf.rst

@@ -44,7 +44,7 @@ These files are also available on Stallo:
 
 .. code-block:: bash
 
-   module load ADF/2016.106
+   module load ADF/adf2017.108
    cd <to whatever you call your test folder> # for instance ADFFIRSTJOB
    cp -R $RUNEX/* .
 

applications/chemistry/ADF/firstime_band.rst

@@ -0,0 +1,58 @@
+.. _first_time_band:
+
+===================================
+First time you run a Band job?
+===================================
+
+This page contains info aimed at first time 
+users of Band on Stallo, but may also be usefull to 
+more experienced users. Please look carefully through the 
+provided examples. Also note that the job-script example is rather richly 
+commented to provide additional and relevant info.
+
+If you want to run this testjob, download the copies of the scripts and put them 
+into your test job folder (which I assume you have created in advance).
+
+Band input example:
+--------------------
+
+.. include:: ../files/silicone.adf
+   :literal:
+
+This file can also be downloaded here: :download:`Silicone input for Band <../files/silicone.adf>`.
+
+Place this file in a job folder of choice, say BANDFIRSTJOB in your home directory on Stallo.
+
+then, copy the job-script as seen here:
+
+.. include:: ../files/job_band.sh
+   :literal:
+
+(Can also be downloaded from here: :download:`job_band.sh <../files/job_band.sh>`)
+
+Place this script in the same folder and type:
+
+.. code-block:: bash
+
+   sbatch job_band.sh
+
+You may now have submitted your first adf job.
+
+
+These files are also available on Stallo:
+------------------------------------------
+
+.. code-block:: bash
+
+   module load ADF/adf2017.108
+   cd <to whatever you call your test folder> # for instance BANDFIRSTJOB
+   cp -R $RUNEX/* .
+
+To verify that the jobs has worked fine, check the outputfile. If it says EXIT and print Bond Energies at the end of the file, you are likely on the safe side. 
+
+#Check the Bond Energy in adf_caffeine.out. The value should ideally be close to -156.75317227 eV. When this is the case, you may alter variables in the shell script as much as you like to adapt to your own jobs. 
+
+**NB: The ADF modeling suite is installed as precompiled binaries, they come with their own mpi (intel MPI). So if you are not using the provided runscript example and/or loading the newer modules - please make sure that you load an intelmpi module and also preferably a rather recent intel compiler.**
+
+Good luck with your chemistry!
+