<div dir="ltr"><div><div><div><div><div>Dear all,<br><br></div>I am trying to run a vc-relax calculation for a AlN-ZnO superlattice. I get the following error:<br><br><br> A final scf calculation at the relaxed structure.<br> The G-vectors are recalculated for the final unit cell<br> Results may differ from those at the preceding step.<br>....<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine read_rho_xml (1):<br>     dimensions do not match<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br><br><br></div>I ran the calculation with wf_collect = .true. and I didn't change the number of processors in the restart. Also, I am able to run calculations for vc_relax for other systems in the same computer. The version that I am using is Quantum ESPRESSO 5.4.0. It appears that the problem is with the restart option. So far, this is the only system in which I had to restart the calculation. I am planning to retry with the option electron_maxstep set to 200 to see what happens. Here is the input file that I used:<br><br>&CONTROL<br>calculation = 'vc-relax'<br>verbosity = 'high'<br>restart_mode = 'restart'<br>tstress = .true.<br>tprnfor = .true.<br>outdir = '/home/files'<br>pseudo_dir = '/espresso-5.4.0/pseudo'<br>prefix = '001_6x6_AlN-ZnO_vcr'<br>nstep = 100<br>wf_collect = .true.<br>/<br>&SYSTEM<br>ibrav = 4<br>a = 3.18<br>c = 62.436<br>nat = 48<br>ntyp = 4<br>ecutwfc = 45<br>ecutrho = 370<br>occupations = 'smearing'<br>degauss = 0.01<br>/<br>&ELECTRONS<br>mixing_beta = 0.3<br>diagonalization = 'david'<br>mixing_mode = 'local-TF'<br>conv_thr = 1.D-7<br>/<br>&IONS<br>/<br>&CELL<br>/<br>ATOMIC_SPECIES<br>Al  27   Al.pbe-n-van.UPF<br>N   14   N.pbe-van_ak.UPF<br>Zn  65   Zn.pbe-van.UPF<br>O   16   O.pbe-van_ak.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Zn    1.590000    0.917987    2.600000<br> O    0.000000    1.835974    1.950000<br> O    1.590000    0.917987    4.550000<br>Zn    0.000000    1.835974    5.200000<br>Zn    1.590000    0.917987    7.800000<br> O    0.000000    1.835974    7.150000<br> O    1.590000    0.917987    9.750000<br>Zn    0.000000    1.835974   10.400000<br>Zn    1.590000    0.917987   13.000000<br> O    0.000000    1.835974   12.349999<br> O    1.590000    0.917987   14.949999<br>Zn    0.000000    1.835974   15.599999<br>Zn    1.590000    0.917987   18.199999<br> O    0.000000    1.835974   17.549999<br> O    1.590000    0.917987   20.150000<br>Zn    0.000000    1.835974   20.799999<br>Zn    1.590000    0.917987   23.400000<br> O    0.000000    1.835974   22.750000<br> O    1.590000    0.917987   25.349998<br>Zn    0.000000    1.835974   26.000000<br>Zn    1.590000    0.917987   28.600000<br> O    0.000000    1.835974   27.950001<br> O    1.590000    0.917987   30.549999<br>Al    0.000000    1.835974   31.174801<br>Al    1.590000    0.917987   33.664803<br> N    0.000000    1.835974   33.042301<br> N    1.590000    0.917987   35.532303<br>Al    0.000000    1.835974   36.154800<br>Al    1.590000    0.917987   38.644802<br> N    0.000000    1.835974   38.022301<br> N    1.590000    0.917987   40.512299<br>Al    0.000000    1.835974   41.134800<br>Al    1.590000    0.917987   43.624802<br> N    0.000000    1.835974   43.002300<br> N    1.590000    0.917987   45.492302<br>Al    0.000000    1.835974   46.114799<br>Al    1.590000    0.917987   48.604801<br> N    0.000000    1.835974   47.982300<br> N    1.590000    0.917987   50.472298<br>Al    0.000000    1.835974   51.094803<br>Al    1.590000    0.917987   53.584805<br> N    0.000000    1.835974   52.962303<br> N    1.590000    0.917987   55.452301<br>Al    0.000000    1.835974   56.074802<br>Al    0.000000    1.835974   61.054802<br>Al    1.590000    0.917987   58.564804<br> N    0.000000    1.835974   57.942303<br> N    1.590000    0.917987   60.432304<br>K_POINTS {automatic}<br>8 8 2 0 0 0<br><br></div><div>Both ZnO and AlN are in wurtzite struture. They are stacked on the 0001 direction. I used 6 layers of ZnO and 6 layers of AlN. I am trying to calculate their band offsets.<br></div>I would like to know how to solve this problem. Also, I would like to know any general advice regarding the input. Thank you in advance.<br><br></div>Sincerely,<br><br></div>Dae Kwang Jun<br><div><div><div><div><br><br></div></div></div></div></div>