On Fri, Sep 10, 2021 at 8:32 AM Jiuyan wei < [email protected]> wrote:
Sorry to borther you, but I can't figure out what is going on here. > nobody can, without a complete input that can be re-run, information on code version, code compilation (with or without hdf5?), parallelism, ... Even with such information, your job require a large amount of computer resources. The first thing to check in case of I/O error is whether you have permission to write and enough disk space. The error code indicates that the code stopped while writing the Miller indices of G-vectors, a rather large array Paolo However, when I run it , it converged in 21 iterations, but returns the > error: > > Error in routine write_rhog (2): > error writing file ./outdirsih/si.save/charge-density.dat > > And the Fermi energy is -1.5366 ev, but I calculated the Si(111)-7x7 > model. > > So I don't know what's wrong. > > Thank you very much, the program as below. > > > &control > calculation = 'scf' > restart_mode='from_scratch' > prefix = 'si' > outdir = './outdirsih' > pseudo_dir = './' > / > &system > ibrav=0, > nat=249, > ntyp=2, > ecutwfc=70, > occupations='smearing', > smearing='gaussian', > degauss=0.005, > / > &electrons > mixing_beta = 0.3, > conv_thr = 1.0d-4, > mixing_mode = 'plain', > electron_maxstep = 100, > diagonalization = 'david', > > / > ATOMIC_SPECIES > Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF > H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF > > CELL_PARAMETERS angstrom > 23.8 13.8 0 > 23.8 -13.8 0 > 0 0 25 > > ATOMIC_POSITIONS (angstrom) > Si 0 0 5.995283 > Si 22.60101396 -11.74380448 5.196164 > H 22.60101396 -11.74380448 3.997595 > Si 3.390223586 1.9573465 5.995283 > Si 29.38240991 -7.817054808 9.1871 > Si 25.99123668 -9.786458483 5.196164 > . > > . > > . > > H 22.60101356 11.74380421 3.997595 > Si 40.76004269 0.076177146 10.141784 > Si 33.92003049 -3.932368198 10.083198 > Si 27.18230084 -7.870078119 10.114044 > Si 33.95989742 3.965248244 10.088524 > > > K_POINTS (automatic) > 1 1 1 0 0 0 > > > The output as follow: > > > the Fermi energy is -1.5366 ev > > ! total energy = -2327.71873288 Ry > Harris-Foulkes estimate = -2327.71880252 Ry > estimated scf accuracy < 0.00008108 Ry > > The total energy is the sum of the following terms: > > one-electron contribution = -16132.54435952 Ry > hartree contribution = 8203.78916850 Ry > xc contribution = -1261.97483151 Ry > ewald contribution = 6863.02369699 Ry > smearing contrib. (-TS) = -0.01240733 Ry > > convergence has been achieved in 21 iterations > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine write_rhog (2): > error writing file ./outdirsih/si.save/charge-density.dat > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > > -------- > > Thank you very much. > > > Best wishes, > > David Wei > > Osaka University, Osaka, Japan > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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