added IRMOF1 example

danieleongari · Nov 5, 2018 · 6490320 · 6490320
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diff --git a/examples/IRMOF1/IRMOF1.cif b/examples/IRMOF1/IRMOF1.cif
diff --git a/examples/IRMOF1/output/EQeq.log b/examples/IRMOF1/output/EQeq.log
@@ -0,0 +1,12 @@
+==================================================
+========= Atom types - X & J values used =========
+==================================================
+Zn	Z: 30	Ch. Cent: 2	X: -14.673	J: 21.758	
+O 	Z: 8	Ch. Cent: 0	X: 7.53956	J: 12.1569	
+C 	Z: 6	Ch. Cent: 0	X: 6.26106	J: 9.99788	
+H 	Z: 1	Ch. Cent: 0	X: 5.799	J: 15.598	
+==================================================
+===== Calculating charges... please wait. ========
+....................................................................................................................................................................................................................................................................................................................................................................................................................................... adjusting the charge of 88 atoms!
+===== ... done!                           ========
+==================================================
diff --git a/examples/IRMOF1/output/IRMOF1.cif_EQeq_ewald_1.20_-2.00.car b/examples/IRMOF1/output/IRMOF1.cif_EQeq_ewald_1.20_-2.00.car