<div dir="ltr"><div><div><div>Dear all,<br></div>I am trying to calculate the band structure of NI(111). The 'scf' calculation ran fine, but the 'bands' one stoped at a specific kpoint. Based on the 5.6 part of FAQ, we changed the smearing (gaussian, mp, mv), mixing mode (plain, local-TF), dgauss (0.01, 0.001), kpoint mesh (300, 1000) and....; but the problem did not solved.<br><br></div>The input file:<br>==========================================================<br>&control<br>    calculation= 'bands',<br>    restart_mode= 'from_scratch' ,<br>    pseudo_dir = '/home/pseudo/' ,<br>    outdir= 'tmp' ,<br>    prefix= 'lda-fm'<br>    verbosity='high' ,<br>    tstress= .TRUE.<br>    tprnfor= .TRUE.<br>/<br>&system<br>    ibrav = 4,<br>    celldm(1)= 4.639055, celldm(3)= 12.00000,<br>    nat =6 , ntyp =1,<br>    nspin =2, starting_magnetization(1)=0.7,<br>    ecutwfc = 65, ecutrho = 450,<br>    occupations = 'smearing',smearing='gaussian',degauss=0.001,<br>    nosym=.true. ,<br>/<br>&electrons<br>    conv_thr = 1.0d-8,<br>    mixing_mode = 'plain',<br>    mixing_beta = 0.3 ,<br>    diagonalization = 'david',<br>    electron_maxstep =400,<br>/<br>ATOMIC_SPECIES<br>    Ni   58.6934   Ni.pz-n-rrkjus_psl.0.1.UPF<br><br>ATOMIC_POSITIONS (crystal)<br>Ni       0.000000000   0.000000000   0.000000000    0   0   0<br>Ni       0.666666794   0.333333397   0.066178769<br>Ni       0.333333588   0.666666794   0.133051982<br>Ni       0.000000000   0.000000000   0.199970765<br>Ni       0.666666794   0.333333397   0.266756139<br>Ni       0.333333588   0.666666794   0.333562723<br><br>K_POINTS crystal<br>        1000<br>        0.0000000000    0.0000000000    0.0000000000    1.0<br>        0.0007898815    0.0007898815    0.0000000000    1.0<br>        0.0015797630    0.0015797630    0.0000000000    1.0<br>        0.0023696445    0.0023696445    0.0000000000    1.0<br>        0.0031595261    0.0031595261    0.0000000000    1.0<br>        0.0039494076    0.0039494076    0.0000000000    1.0<br>        0.0047392891    0.0047392891    0.0000000000    1.0<br>        0.0055291706    0.0055291706    0.0000000000    1.0<br>        0.0063190521    0.0063190521    0.0000000000    1.0<br>        0.0071089336    0.0071089336    0.0000000000    1.0<br><span style="background-color:rgb(255,255,0)">        0.0078988152    0.0078988152    0.0000000000    1.0</span><br>        0.0086886967    0.0086886967    0.0000000000    1.0<br>        0.0094785782    0.0094785782    0.0000000000    1.0<br>........<br>==========================================================<br></div><br><br>The output file:<br>==========================================================<br>... .<br>......<br>     Band Structure Calculation<br>     Davidson diagonalization with overlap<br><br>     Computing kpt #:     1<br>     total cpu time spent up to now is       12.4 secs<br><br>     Computing kpt #:     2<br>     total cpu time spent up to now is       15.7 secs<br><br>     Computing kpt #:     3<br>     total cpu time spent up to now is       19.4 secs<br><br>     Computing kpt #:     4<br>     total cpu time spent up to now is       24.2 secs<br><br>     Computing kpt #:     5<br>     total cpu time spent up to now is       27.9 secs<br><br>     Computing kpt #:     6<br>     total cpu time spent up to now is       31.7 secs<br><br>     Computing kpt #:     7<br>     total cpu time spent up to now is       37.1 secs<br><br>     Computing kpt #:     8<br>     total cpu time spent up to now is       42.0 secs<br><br>     Computing kpt #:     9<br>     total cpu time spent up to now is       47.7 secs<br><br>     Computing kpt #:    10<br>     total cpu time spent up to now is       53.0 secs<br><br>     Computing kpt #:    11<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine  cdiaghg (130):<br>      problems computing cholesky<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>.......<br>==========================================================<br><div>We changed the number of kpoints, but when it reached <i>that</i> kpoint, it stoped.<br><br><br></div><div>Any help would be greatly appreciated. <br><br></div><div>Mohammad Moaddeli,<br><br></div><div>Chahid Chamran University of Ahvaz, Ahvaz.<br></div></div>