Dear stefano, It worked.
Thank you so much, Mohammad On Sun, Jan 24, 2016 at 7:42 PM, stefano de gironcoli <[email protected]> wrote: > cholesky decomposition is used in Davidson diagonalization > it's a problem related to the fact that the matrix is not well formed due > to some reason. > smearing type, mixinng mode, degauss etc apply to the scf cycle and should > be largely un important at the band calculation stage. > > you can try to change diagonalization scheme, using conjugate gradient > that does not call the cholesky decomposition routine. > > stefano > > > On 23/01/2016 11:57, Mohamad Moadeli wrote: > > Dear all, > 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. > > The input file: > ========================================================== > &control > calculation= 'bands', > restart_mode= 'from_scratch' , > pseudo_dir = '/home/pseudo/' , > outdir= 'tmp' , > prefix= 'lda-fm' > verbosity='high' , > tstress= .TRUE. > tprnfor= .TRUE. > / > &system > ibrav = 4, > celldm(1)= 4.639055, celldm(3)= 12.00000, > nat =6 , ntyp =1, > nspin =2, starting_magnetization(1)=0.7, > ecutwfc = 65, ecutrho = 450, > occupations = 'smearing',smearing='gaussian',degauss=0.001, > nosym=.true. , > / > &electrons > conv_thr = 1.0d-8, > mixing_mode = 'plain', > mixing_beta = 0.3 , > diagonalization = 'david', > electron_maxstep =400, > / > ATOMIC_SPECIES > Ni 58.6934 Ni.pz-n-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS (crystal) > Ni 0.000000000 0.000000000 0.000000000 0 0 0 > Ni 0.666666794 0.333333397 0.066178769 > Ni 0.333333588 0.666666794 0.133051982 > Ni 0.000000000 0.000000000 0.199970765 > Ni 0.666666794 0.333333397 0.266756139 > Ni 0.333333588 0.666666794 0.333562723 > > K_POINTS crystal > 1000 > 0.0000000000 0.0000000000 0.0000000000 1.0 > 0.0007898815 0.0007898815 0.0000000000 1.0 > 0.0015797630 0.0015797630 0.0000000000 1.0 > 0.0023696445 0.0023696445 0.0000000000 1.0 > 0.0031595261 0.0031595261 0.0000000000 1.0 > 0.0039494076 0.0039494076 0.0000000000 1.0 > 0.0047392891 0.0047392891 0.0000000000 1.0 > 0.0055291706 0.0055291706 0.0000000000 1.0 > 0.0063190521 0.0063190521 0.0000000000 1.0 > 0.0071089336 0.0071089336 0.0000000000 1.0 > 0.0078988152 0.0078988152 0.0000000000 1.0 > 0.0086886967 0.0086886967 0.0000000000 1.0 > 0.0094785782 0.0094785782 0.0000000000 1.0 > ........ > ========================================================== > > > The output file: > ========================================================== > ... . > ...... > Band Structure Calculation > Davidson diagonalization with overlap > > Computing kpt #: 1 > total cpu time spent up to now is 12.4 secs > > Computing kpt #: 2 > total cpu time spent up to now is 15.7 secs > > Computing kpt #: 3 > total cpu time spent up to now is 19.4 secs > > Computing kpt #: 4 > total cpu time spent up to now is 24.2 secs > > Computing kpt #: 5 > total cpu time spent up to now is 27.9 secs > > Computing kpt #: 6 > total cpu time spent up to now is 31.7 secs > > Computing kpt #: 7 > total cpu time spent up to now is 37.1 secs > > Computing kpt #: 8 > total cpu time spent up to now is 42.0 secs > > Computing kpt #: 9 > total cpu time spent up to now is 47.7 secs > > Computing kpt #: 10 > total cpu time spent up to now is 53.0 secs > > Computing kpt #: 11 > > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cdiaghg (130): > problems computing cholesky > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > ....... > ========================================================== > We changed the number of kpoints, but when it reached *that* kpoint, it > stoped. > > > Any help would be greatly appreciated. > > Mohammad Moaddeli, > > Chahid Chamran University of Ahvaz, Ahvaz. > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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