[Pw_forum] a problem with pw input of (5,0) nanotube

[meisam aghtar]

Dear Hande

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


 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'restart' ,
                      outdir = '/home/meisam/projhe/5-0/apoint/scratch/' ,
                  pseudo_dir = '/home/meisam/espresso-3.1.1/pseudo/' ,
                      prefix = 'cnt-scf' ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 21,
                   celldm(3) = 0.255561615,
                         nat = 15,
                        ntyp = 1,
                     ecutwfc = 30 ,
 /
 
&ELECTRONS

 /

ATOMIC_SPECIES
    C   12.00000  C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
    C      1.957217600    0.000000000    0.000000000
    C      1.583422300    1.150423600    0.710000000
    C      0.604813500    1.861424500    0.000000000
    C     -0.604813500    1.861424500    0.710000000
    C     -1.583422300    1.150423600    0.000000000
    C     -1.957217600    0.000000000    0.710000000
    C     -1.583422300   -1.150423600    0.000000000
    C     -0.604813500   -1.861424500    0.710000000
    C      0.604813500   -1.861424500    0.000000000
    C      1.583422300   -1.150423600    0.710000000
    C      1.583422300    1.150423600    2.130000000
    C     -0.604813500    1.861424500    2.130000000
    C     -1.957217600    0.000000000    2.130000000
    C     -0.604813500   -1.861424500    2.130000000
    C      1.583422300   -1.150423600    2.130000000
K_POINTS automatic
  1 1 14   1 1 1
..............................................................
error:     
iteration #  1     ecut=    30.00 ryd     beta=0.70
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #        93
     info =/= 0
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


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