Dear all, I want to calculate the band structure of a cubic system. The relaxation and the PDOS are computed as long as I don't have the flag "verbosity='high', otherwise I get this error from the beginning. When I try to get the band structure it automatically generates (as usual) all the symmetry operations, and when it's in the way to get the point group it crashes (as when I was having the flag "verbosity='high').
Here I will share my input files of the scf (my relaxed structure) and the band structure. At the end I will append the out put error. The only previous post in the forum I fond regarding a similar problem ( in which a phonon calculation wants to be performed ) is in this link: http://qe-forge.org/pipermail/pw_forum/2013-January/100817.html Here the problem arouse when the cubic lattice vectors were differently set in the diagonal. In this case I'm using ibrav=1, so this shouldn't be my problem. Thanks in advance for your time and advice. Kind Regards, Dr. Ariadna Blanca Romero Research Associate Department of Chemistry Imperial College London 1) input SCF &control calculation='scf' restart_mode='from_scratch', pseudo_dir = '/home/ariadna/Documents/QE_PSEUDO', outdir='./results_FeS2_rrkj_van_fm_scf/' prefix='FeS2_rrkj_van', tprnfor = .true. tstress=.true. nstep=50000 etot_conv_thr=1.0D-4 forc_conv_thr=1.0D-3 / &system ibrav=1, celldm(1)=10.0241193098, nat=12 , ntyp= 2, ecutwfc = 50, ecutrho = 800, occupations='smearing', smearing='mp', degauss=0.01, nbnd = 68, nspin=2, starting_magnetization(1)= 0.6 input_DFT='PBEsol' lda_plus_u = .true., Hubbard_U(1) = 1.d-10, / &electrons diagonalization='david' electron_maxstep=1000 conv_thr = 1.0e-8 mixing_beta = 0.5 / &ions / &cell press=0.0 press_conv_thr=0.1 / ATOMIC_SPECIES Fe 55.85 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF S 32.07 S.pbe-van_bm.UPF ATOMIC_POSITIONS (crystal) Fe -0.000000000 0.000000000 0.000000000 Fe 0.500000000 -0.000000000 0.500000000 Fe 0.000000000 0.500000000 0.500000000 Fe 0.500000000 0.500000000 -0.000000000 S 0.381536091 0.381536091 0.381536091 S 0.118463909 0.618463909 0.881536091 S 0.618463909 0.881536091 0.118463909 S 0.881536091 0.118463909 0.618463909 S 0.618463909 0.618463909 0.618463909 S 0.881536091 0.381536091 0.118463909 S 0.381536091 0.118463909 0.881536091 S 0.118463909 0.881536091 0.381536091 K_POINTS (automatic) 4 4 4 0 0 0 2)input bands &control calculation='bands' restart_mode='from_scratch', pseudo_dir = '/work/ablancar/QE/PSEUDO', outdir='./results_FeS2_rrkj_van_fm_scf/' prefix='FeS2_rrkj_van', tprnfor = .true. tstress=.true. nstep=50000 verbosity='high' etot_conv_thr=1.0D-4 forc_conv_thr=1.0D-3 verbosity='high' / &system ibrav=1, celldm(1)=10.0241193098, nat=12 , ntyp= 2, ecutwfc = 50, ecutrho = 800, occupations='smearing', smearing='mp', degauss=0.01, nbnd = 68, nspin=2, starting_magnetization(1)= 0.6 input_DFT='PBEsol' lda_plus_u = .true., Hubbard_U(1) = 1.d-10, / &electrons diagonalization='david' electron_maxstep=1000 conv_thr = 1.0e-8 mixing_beta = 0.5 / &ions / &cell press=0.0 press_conv_thr=0.1 / ATOMIC_SPECIES Fe 55.85 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF S 32.07 S.pbe-van_bm.UPF ATOMIC_POSITIONS (crystal) Fe -0.000000000 0.000000000 0.000000000 Fe 0.500000000 -0.000000000 0.500000000 Fe 0.000000000 0.500000000 0.500000000 Fe 0.500000000 0.500000000 -0.000000000 S 0.381536091 0.381536091 0.381536091 S 0.118463909 0.618463909 0.881536091 S 0.618463909 0.881536091 0.118463909 S 0.881536091 0.118463909 0.618463909 S 0.618463909 0.618463909 0.618463909 S 0.881536091 0.381536091 0.118463909 S 0.381536091 0.118463909 0.881536091 S 0.118463909 0.881536091 0.381536091 K_POINTS crystal 132 0.000000 0.000000 0.000000 1.0 0.000000 0.025000 0.000000 1.0 0.000000 0.050000 0.000000 1.0 0.000000 0.075000 0.000000 1.0 0.000000 0.100000 0.000000 1.0 0.000000 0.125000 0.000000 1.0 0.000000 0.150000 0.000000 1.0 0.000000 0.175000 0.000000 1.0 0.000000 0.200000 0.000000 1.0 0.000000 0.225000 0.000000 1.0 0.000000 0.250000 0.000000 1.0 0.000000 0.275000 0.000000 1.0 0.000000 0.300000 0.000000 1.0 0.000000 0.325000 0.000000 1.0 0.000000 0.350000 0.000000 1.0 0.000000 0.375000 0.000000 1.0 0.000000 0.400000 0.000000 1.0 0.000000 0.425000 0.000000 1.0 0.000000 0.450000 0.000000 1.0 0.000000 0.475000 0.000000 1.0 0.000000 0.500000 0.000000 1.0 0.025000 0.500000 0.000000 1.0 0.050000 0.500000 0.000000 1.0 0.075000 0.500000 0.000000 1.0 0.100000 0.500000 0.000000 1.0 0.125000 0.500000 0.000000 1.0 0.150000 0.500000 0.000000 1.0 0.175000 0.500000 0.000000 1.0 0.200000 0.500000 0.000000 1.0 0.225000 0.500000 0.000000 1.0 0.250000 0.500000 0.000000 1.0 0.275000 0.500000 0.000000 1.0 0.300000 0.500000 0.000000 1.0 0.325000 0.500000 0.000000 1.0 0.350000 0.500000 0.000000 1.0 0.375000 0.500000 0.000000 1.0 0.400000 0.500000 0.000000 1.0 0.425000 0.500000 0.000000 1.0 0.450000 0.500000 0.000000 1.0 0.475000 0.500000 0.000000 1.0 0.500000 0.500000 0.000000 1.0 0.482143 0.482143 0.000000 1.0 0.464286 0.464286 0.000000 1.0 0.446429 0.446429 0.000000 1.0 0.428571 0.428571 0.000000 1.0 0.410714 0.410714 0.000000 1.0 0.392857 0.392857 0.000000 1.0 0.375000 0.375000 0.000000 1.0 0.357143 0.357143 0.000000 1.0 0.339286 0.339286 0.000000 1.0 0.321429 0.321429 0.000000 1.0 0.303571 0.303571 0.000000 1.0 0.285714 0.285714 0.000000 1.0 0.267857 0.267857 0.000000 1.0 0.250000 0.250000 0.000000 1.0 0.232143 0.232143 0.000000 1.0 0.214286 0.214286 0.000000 1.0 0.196429 0.196429 0.000000 1.0 0.178571 0.178571 0.000000 1.0 0.160714 0.160714 0.000000 1.0 0.142857 0.142857 0.000000 1.0 0.125000 0.125000 0.000000 1.0 0.107143 0.107143 0.000000 1.0 0.089286 0.089286 0.000000 1.0 0.071429 0.071429 0.000000 1.0 0.053571 0.053571 0.000000 1.0 0.035714 0.035714 0.000000 1.0 0.017857 0.017857 0.000000 1.0 0.000000 0.000000 0.000000 1.0 0.014286 0.014286 0.014286 1.0 0.028571 0.028571 0.028571 1.0 0.042857 0.042857 0.042857 1.0 0.057143 0.057143 0.057143 1.0 0.071429 0.071429 0.071429 1.0 0.085714 0.085714 0.085714 1.0 0.100000 0.100000 0.100000 1.0 0.114286 0.114286 0.114286 1.0 0.128571 0.128571 0.128571 1.0 0.142857 0.142857 0.142857 1.0 0.157143 0.157143 0.157143 1.0 0.171429 0.171429 0.171429 1.0 0.185714 0.185714 0.185714 1.0 0.200000 0.200000 0.200000 1.0 0.214286 0.214286 0.214286 1.0 0.228571 0.228571 0.228571 1.0 0.242857 0.242857 0.242857 1.0 0.257143 0.257143 0.257143 1.0 0.271429 0.271429 0.271429 1.0 0.285714 0.285714 0.285714 1.0 0.300000 0.300000 0.300000 1.0 0.314286 0.314286 0.314286 1.0 0.328571 0.328571 0.328571 1.0 0.342857 0.342857 0.342857 1.0 0.357143 0.357143 0.357143 1.0 0.371429 0.371429 0.371429 1.0 0.385714 0.385714 0.385714 1.0 0.400000 0.400000 0.400000 1.0 0.414286 0.414286 0.414286 1.0 0.428571 0.428571 0.428571 1.0 0.442857 0.442857 0.442857 1.0 0.457143 0.457143 0.457143 1.0 0.471429 0.471429 0.471429 1.0 0.485714 0.485714 0.485714 1.0 0.500000 0.500000 0.500000 1.0 0.482143 0.500000 0.482143 1.0 0.464286 0.500000 0.464286 1.0 0.446429 0.500000 0.446429 1.0 0.428571 0.500000 0.428571 1.0 0.410714 0.500000 0.410714 1.0 0.392857 0.500000 0.392857 1.0 0.375000 0.500000 0.375000 1.0 0.357143 0.500000 0.357143 1.0 0.339286 0.500000 0.339286 1.0 0.321429 0.500000 0.321429 1.0 0.303571 0.500000 0.303571 1.0 0.285714 0.500000 0.285714 1.0 0.267857 0.500000 0.267857 1.0 0.250000 0.500000 0.250000 1.0 0.232143 0.500000 0.232143 1.0 0.214286 0.500000 0.214286 1.0 0.196429 0.500000 0.196429 1.0 0.178571 0.500000 0.178571 1.0 0.160714 0.500000 0.160714 1.0 0.142857 0.500000 0.142857 1.0 0.125000 0.500000 0.125000 1.0 0.107143 0.500000 0.107143 1.0 0.089286 0.500000 0.089286 1.0 0.071429 0.500000 0.071429 1.0 0.053571 0.500000 0.053571 1.0 0.035714 0.500000 0.035714 1.0 0.017857 0.500000 0.017857 1.0 0.000000 0.500000 0.000000 1.0 3) ERROR isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine divide_class (1): Wrong classes for T_h %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... rank 0 in job 1 cx1-7-6-2.cx1.hpc.ic.ac.uk_39373 caused collective abort of all ranks exit status of rank 0: killed by signal 9
