Hello QE users Recently I have started working on QE. Currently I am trying to relax La2O3 slab which is 4 layers deep. But while doing the calculation I have encountered an error which is "Problem computing cholesky". I have searched this issue on QE mailing list and found that to remove this problem one has to use norm-conserving PP. I am also using norm-conserving PP but error still remains the same. Since I am new user I have no clue how to tackle this problem. Any help to resolve this error is highly appreciated. Below I have given the crash report and my input file
*CRASH* task # 0 from cdiaghg : error # 151 problems computing cholesky *Input file* &CONTROL title = 'lao' , prefix = 'lao' calculation = 'relax' , restart_mode = 'from_scratch' outdir = './out' , pseudo_dir = '/home/punit/Documents/punit/sg15_oncv_upf_2015-10-07/' , / &SYSTEM ibrav = 0, celldm(1)= 1.89 , nat = 20, ntyp = 2, ecutwfc = 50 , ecutrho = 500 , occupations = 'smearing' , smearing = 'gaussian' , degauss = 0.020 / &ELECTRONS electron_maxstep = 500 , conv_thr = 1.0d-5 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , / &IONS / &CELL / CELL_PARAMETERS alat 3.843000000 0.000000000 0.000000000 -1.921500000 3.328100000 0.000000000 0.000000000 -0.000000000 48.262800000 ATOMIC_SPECIES La 138.90 La_ONCV_PBE-1.0.upf O 15.999 O_ONCV_PBE-1.0.upf ATOMIC_POSITIONS alat La 0.00000000 2.21880000 13.62680000 1 1 1 La 1.92150000 1.10940000 16.84560000 1 1 1 O 0.00000000 0.00000000 12.00000000 1 1 1 O 0.00000000 2.21880000 16.16450000 1 1 1 O 1.92150000 1.10940000 14.30790000 1 1 1 La 0.00000000 2.21880000 20.09920000 1 1 1 La 1.92150000 1.10940000 23.31800000 1 1 1 O 0.00000000 0.00000000 18.47240000 1 1 1 O 0.00000000 2.21880000 22.63690000 1 1 1 O 1.92150000 1.10940000 20.78030000 1 1 1 La 0.00000000 2.21880000 26.57160000 1 1 1 La 1.92150000 1.10940000 29.79040000 1 1 1 O 0.00000000 0.00000000 24.94480000 1 1 1 O 0.00000000 2.21880000 29.10930000 1 1 1 O 1.92150000 1.10940000 27.25270000 1 1 1 La 0.00000000 2.21880000 33.04400000 0 0 0 La 1.92150000 1.10940000 36.26280000 0 0 0 O 0.00000000 0.00000000 31.41720000 0 0 0 O 0.00000000 2.21880000 35.58170000 0 0 0 O 1.92150000 1.10940000 33.72510000 0 0 0 K_POINTS automatic 4 4 1 0 0 0 Regards Punit (PhD) IIT Bombay
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