Dear&nbsp;cpmd-user:<br>&nbsp;&nbsp;&nbsp;I&nbsp;have&nbsp;some&nbsp;problems&nbsp;need&nbsp;your&nbsp;help:&nbsp;&nbsp;<br>&nbsp;&nbsp;&nbsp;The&nbsp;first,&nbsp;I&nbsp;want&nbsp;to&nbsp;compute&nbsp;the&nbsp;energy&nbsp;of&nbsp;single&nbsp;Al&nbsp;atom,&nbsp;but&nbsp;it&nbsp;'s&nbsp;difficult<br>&nbsp;converge&nbsp;through&nbsp;hundreds&nbsp;of&nbsp;steps&nbsp;or&nbsp;even&nbsp;two&nbsp;thousand!&nbsp;The&nbsp;following&nbsp;is&nbsp;my&nbsp;inp<br>ut-file,&nbsp;could&nbsp;you&nbsp;help&nbsp;me&nbsp;solve&nbsp;the&nbsp;problem:<br>*************************************************<br>&amp;CPMD<br>&nbsp;&nbsp;OPTIMIZE&nbsp;WAVEFUNCTION<br>&nbsp;&nbsp;RESTART&nbsp;WAVEFUNCTION&nbsp;COORDINATES<br>&nbsp;&nbsp;CONVERGENCE&nbsp;ORBITALS<br>&nbsp;&nbsp;1.0D-5<br>&nbsp;&nbsp;FREE&nbsp;ENERGY&nbsp;FUNCTIONAL<br>&nbsp;&nbsp;LANCZOS&nbsp;DIAGONALISATION<br>&nbsp;&nbsp;LANCZOS&nbsp;PARAMETAERS&nbsp;N=5<br>&nbsp;&nbsp;50&nbsp;&nbsp;6&nbsp;&nbsp;20&nbsp;&nbsp;1.0D-9<br>&nbsp;&nbsp;0.05&nbsp;&nbsp;1.0D-10<br>&nbsp;&nbsp;0.01&nbsp;&nbsp;1.0D-12<br>&nbsp;&nbsp;0.0025&nbsp;&nbsp;1.0D-14<br>&nbsp;&nbsp;0.001&nbsp;&nbsp;1.0D-16<br>&nbsp;&nbsp;LSD<br>&nbsp;&nbsp;ANDERSON&nbsp;MIXING<br>&nbsp;&nbsp;0.2<br>&nbsp;&nbsp;BROYDEN&nbsp;MIXING<br>&nbsp;&nbsp;BROYMIX=0.15<br>&nbsp;&nbsp;TEMPERATURE&nbsp;ELCECTRON<br>&nbsp;&nbsp;1000<br>&nbsp;&nbsp;CENTER&nbsp;MOLECULE&nbsp;ON<br>&nbsp;&nbsp;MIRROR<br>&amp;END<br><br>&amp;SYSTEM<br>&nbsp;&nbsp;SYMMETRY<br>&nbsp;&nbsp;0<br>&nbsp;&nbsp;MULTIPLICITY<br>&nbsp;&nbsp;2&nbsp;&nbsp;#(for&nbsp;al&nbsp;atom,&nbsp;the&nbsp;2S+1=2&nbsp;?&nbsp;or&nbsp;4?)<br>&nbsp;&nbsp;POISSON&nbsp;SOLVER&nbsp;TUCKERMAN<br>&nbsp;&nbsp;ANGSTROM<br>&nbsp;&nbsp;CELL<br>&nbsp;&nbsp;12.0&nbsp;&nbsp;1.0&nbsp;&nbsp;1.0&nbsp;&nbsp;0.0&nbsp;&nbsp;0.0&nbsp;&nbsp;0.0<br>&nbsp;&nbsp;STATES<br>&nbsp;&nbsp;10<br>&nbsp;&nbsp;CUTOFF<br>&nbsp;&nbsp;60<br>&amp;END<br><br>&amp;ATOMS<br>*Al_SGS_LDA.psp&nbsp;KLEINMAN-BYLANDER<br>&nbsp;LMAX=D<br>&nbsp;1<br>&nbsp;6.0&nbsp;&nbsp;6.0&nbsp;&nbsp;6.0&nbsp;<br>&amp;END<br>**********************************************************<br><br>Secondly,&nbsp;how&nbsp;can&nbsp;I&nbsp;get&nbsp;the&nbsp;Partial_DOS&nbsp;information&nbsp;of&nbsp;the&nbsp;system(for&nbsp;example,&nbsp;th<br>e&nbsp;al&nbsp;cluster)&nbsp;that&nbsp;i&nbsp;compute?&nbsp;Could&nbsp;someone&nbsp;teach&nbsp;me&nbsp;details?<br><br>Thirdly,&nbsp;how&nbsp;can&nbsp;I&nbsp;get&nbsp;the&nbsp;information&nbsp;of&nbsp;HOMO&nbsp;and&nbsp;LUMO&nbsp;about&nbsp;the&nbsp;system&nbsp;that&nbsp;I&nbsp;c<br>ompute?&nbsp;&nbsp;More&nbsp;details&nbsp;is&nbsp;better!<br><br>Any&nbsp;comments&nbsp;and&nbsp;help&nbsp;is&nbsp;appreciated!<br>Thanks&nbsp;in&nbsp;advance!<br>Best&nbsp;wishes!<br>&nbsp;<br>shyma&nbsp;<br>