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--- howto:atat [2018/01/11 14:42]
alopis
+++ howto:atat [2021/12/09 16:42] (current)
@@ Line 1: / Line 1: @@
-====== 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).
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 ===== One needs the following files: =====
 . maps.pbs
@@ Line 25: / Line 27: @@
-==== One needs to edit the pbs submit script file maps.pbs appropriately: ====
+===== One needs to edit the pbs submit script file maps.pbs appropriately: =====
@@ Line 68: / Line 74: @@
 #PBS -m be
 #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

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