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howto:atat [2018/01/11 14:35]
alopis 		howto:atat [2021/12/09 16:42] (current)
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-====== Running ATAT (The Alloy-Theoretic Automated Toolkit)======+====== Running ATAT (The Alloy-Theoretic Automated Toolkit) ======
  
  
-This describes the use of ATAT which employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017+[[http://www.brown.edu/Departments/Engineering/Labs/avdw/atat/]] 
 + 
 + 
 +This describes the use of ATAT on Lengau and employs QE (Quantum Espresso 6.1.0).  Anton Lopis  11 Jan 2017
  
 Please find the files at   **/apps/chpc/chem/ATAT/3.36/CHPC_Running** including pbs submission/bash script and input files (see below as well). Please find the files at   **/apps/chpc/chem/ATAT/3.36/CHPC_Running** including pbs submission/bash script and input files (see below as well).
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-One needs the following files:+===== One needs the following files: =====
  
 1. maps.pbs 1. maps.pbs
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-One needs to edit the pbs submit script file maps.pbs appropriately:+===== One needs to edit the pbs submit script file maps.pbs appropriately: ===== 
 + 
 + 
 + 
 + 
  
 1.** Choose the number of nodes that QE will run most efficiently on for your size of QM problem**. In the listed example I have specified 2 nodes, however I have not checked, and perhaps only one node might have been more efficient. 1.** Choose the number of nodes that QE will run most efficiently on for your size of QM problem**. In the listed example I have specified 2 nodes, however I have not checked, and perhaps only one node might have been more efficient.
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-One needs to edit the file "runstruct_qe" appropriately:+===== One needs to edit the file "runstruct_qe" appropriately: ===== 
 + 
  
 1. The appropriate PseudoDIR (it could remain as one used for all jobs). 1. The appropriate PseudoDIR (it could remain as one used for all jobs).
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 #PBS -m be #PBS -m be
 #PBS -M none #PBS -M none
-#PBS -o /mnt/lustre/users/alopis/ATAT_testing/out  +#PBS -o /mnt/lustre/users/alopis/ATAT_testing.out  
-#PBS -e /mnt/lustre/users/alopis/ATAT_testing/error+#PBS -e /mnt/lustre/users/alopis/ATAT_testing.error
 #PBS #PBS
  
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 </file> </file>
  
-<file txt lat.in>+ 
 +<file bash runstruct_qe> 
 #!/bin/bash #!/bin/bash
 # This bash scrpit is for the interface between ATAT and Quantum-ESPRESSO v5.0 # This bash scrpit is for the interface between ATAT and Quantum-ESPRESSO v5.0
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 </file> </file>
 +
  
 <file txt lat.in> <file txt lat.in>
 +
 3.155  3.155  3.155  90  90  90 3.155  3.155  3.155  90  90  90
  0.5   0.5   0.5  0.5   0.5   0.5
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 -0.5  -0.5   0.5 -0.5  -0.5   0.5
 0.0  0.0  0.0  Mo,W                 0.0  0.0  0.0  Mo,W                
 +</file>
 +
 +
 +<file txt qe.param>
 +
 +# The rule for make atomic_species card:
 +# set the ppXXX as the name of certain line
 +# then, write down the elemental symbol, mass
 +# and pseudo-potential name info.
 +
 +ppW     W   183.80   W.GTH_LDA.UPF
 +ppMo    Mo  12.011   Mo.GTH_LDA.UPF
 +                                      
 </file> </file>
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