 <?xml version="1.0" encoding="UTF-8"?>
 
 
 <input calculation="relax">
 
 	<cell type="qecell">
 		<qecell ibrav="6" alat="5.3033D0">
 			<real rank="1" n1="5">
 				0.0 8.D0 0.0 0.0 0.0
 			</real>
 		</qecell>
 	</cell>
 
 	<atomic_species ntyp="1">
 		<specie name="Al">
 			<property name="mass">
 				<real>1.D0</real>
 			</property>
 			<property name="pseudofile">
 				<string>Al.pz-vbc.UPF</string>
 			</property>
 		</specie>
 	</atomic_species>
 
 	<atomic_list units="alat" nat="7" >
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.5000000      0.5000000     -2.121320
 			</real>
                     </position>
 		</atom>	
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.0000000      0.0000000     -1.414213
 			</real>
                     </position>
 		</atom>	
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.5000000      0.5000000     -0.707107
 			</real>
                     </position>
 		</atom>	
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.0000000      0.0000000      0.000000
 			</real>
                     </position>
 		</atom>	
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.5000000      0.5000000      0.707107
 			</real>
                     </position>
 		</atom>	
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.0000000      0.0000000      1.414213
 			</real>
                     </position>
 		</atom>	
 		<atom name="Al">
                     <position>
 			<real rank="1" n1="3">
 				0.5000000      0.5000000      2.121320
 			</real>
                     </position>
 		</atom>		
 	</atomic_list>		
 	
 	<field name="InputOutput">
 
 		<parameter name="pseudo_dir">
 			<string>/usr/share/espresso/pseudo/</string>
 		</parameter>
 		
 		<parameter name="outdir">
 			<string>./tmp/</string>
 		</parameter>
 			
 	</field>
 	<field name="Numerics">
 
 		<parameter name="ecutwfc">
 			<real>12.D0</real>
 		</parameter>
 		
 		<parameter name="conv_thr">
 			<real>1.D-7</real>
 		</parameter>
 		
 		<parameter name="mixing_beta">
 			<real>0.3D0</real>
 		</parameter>
 	
 	</field>
 	
 	<field name="Options">
 
 		<parameter name="occupations">
 			<string>smearing</string>
 		</parameter>
 		
 		<parameter name="smearing">
 			<string>methfessel-paxton</string>
 		</parameter>
 		
 		<parameter name="degauss">
 			<real>0.05D0</real>
 		</parameter>		
 	
 	</field>
 		
 	<field name="RELAX">
 	
 		<parameter name="ion_dynamics">
 			<string>damp</string>
 		</parameter>
 
                 <parameter name="wfc_extrapolation">
                         <string>second_order</string>
                 </parameter>
 
                 <parameter name="pot_extrapolation">
                         <string>second_order</string>
                 </parameter>
 
 		<parameter name="dt">
 		   <real>30.D0</real>
 		</parameter>
 	
 	</field>
 	
 	<k_points type="tpiba">
 		<mesh npoints="3">
 			<real rank="2" n1="4" n2="3">
 				   	 0.125  0.125  0.0  1.0
 					 0.125  0.375  0.0  2.0
 					 0.375  0.375  0.0  1.0
 			</real>
 		</mesh>
 	</k_points>
 </input>
