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.
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