<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>Dear Hande</DIV>
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<DIV>you were write with previous input the atoms overlap each other , I correct this problem and it worked for a pw input with celldm(1)=19 during finding a point. but for the other celldms it made an error. another point is that I considered the c parameter equal 2.13 A but the atoms overlaped again but by cosidering the c as 2.84 , the problem was solved</DIV>
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<DIV> </DIV>
<DIV> &CONTROL</DIV>
<DIV> calculation = 'scf' ,</DIV>
<DIV> restart_mode = 'restart' ,</DIV>
<DIV> outdir = '/home/meisam/projhe/5-0/apoint/scratch/' ,</DIV>
<DIV> pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,</DIV>
<DIV> prefix = 'cnt-scf' ,</DIV>
<DIV> /<BR> &SYSTEM</DIV>
<DIV> ibrav = 4,</DIV>
<DIV> celldm(1) = 21,</DIV>
<DIV> celldm(3) = 0.255561615,</DIV>
<DIV> nat = 15,</DIV>
<DIV> ntyp = 1,</DIV>
<DIV> ecutwfc = 30 ,</DIV>
<DIV> /<BR> <BR>&ELECTRONS</DIV>
<DIV><BR> /</DIV>
<DIV><BR>ATOMIC_SPECIES</DIV>
<DIV> C 12.00000 C.pz-vbc.UPF</DIV>
<DIV>ATOMIC_POSITIONS angstrom</DIV>
<DIV> C 1.957217600 0.000000000 0.000000000</DIV>
<DIV> C 1.583422300 1.150423600 0.710000000</DIV>
<DIV> C 0.604813500 1.861424500 0.000000000</DIV>
<DIV> C -0.604813500 1.861424500 0.710000000</DIV>
<DIV> C -1.583422300 1.150423600 0.000000000</DIV>
<DIV> C -1.957217600 0.000000000 0.710000000</DIV>
<DIV> C -1.583422300 -1.150423600 0.000000000</DIV>
<DIV> C -0.604813500 -1.861424500 0.710000000</DIV>
<DIV> C 0.604813500 -1.861424500 0.000000000</DIV>
<DIV> C 1.583422300 -1.150423600 0.710000000</DIV>
<DIV> C 1.583422300 1.150423600 2.130000000</DIV>
<DIV> C -0.604813500 1.861424500 2.130000000</DIV>
<DIV> C -1.957217600 0.000000000 2.130000000</DIV>
<DIV> C -0.604813500 -1.861424500 2.130000000</DIV>
<DIV> C 1.583422300 -1.150423600 2.130000000</DIV>
<DIV>K_POINTS automatic<BR> 1 1 14 1 1 1</DIV>
<DIV>..............................................................<BR>error: </DIV>
<DIV>iteration # 1 ecut= 30.00 ryd beta=0.70</DIV>
<DIV> Davidson diagonalization with overlap</DIV>
<DIV><BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> from cdiaghg : error # 93<BR> info =/= 0</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> </DIV>
<DIV> </DIV></div><br>
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