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Hello! Quantum espresso users.
I am a beginner user of QE and Linux, and I am having a lot of computation difficulties.
I need to calculate the SCF, DOS, and Band structure using a CIF file with zero-dimensional organic-inorganic hybrid materials.
However, when the SCF calculation starts and after an hour or so has elapsed, the memory problem causes an error.
My computer has 32 core CPU and 64GB of memory.  In the case of the CPU, there is room for using 8 cores when executing calculations.
(Processes (MPI) and Threads (openMP) use 8 and 4, respectively.)

The input file looks like this:

Can you give me advice to solve this problem?
Please help me .. Thank you.


&CONTROL
    calculation  = "scf"
    max_seconds  =  8.64000e+04
    pseudo_dir   = "/home/user/.burai/.pseudopot"
    restart_mode = "from_scratch"
    tprnfor      = .FALSE.
    tstress      = .FALSE.
/

&SYSTEM
    a                         =  1.19962e+01
    b                         =  1.46765e+01
    c                         =  1.38899e+01
    constrained_magnetization = "none"
    cosac                     = -5.92053e-02
    degauss                   =  1.00000e-02
    ecutrho                   =  5.06000e+02
    ecutwfc                   =  5.62066e+01
    ibrav                     = -12
    lda_plus_u                = .FALSE.
    nat                       = 192
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 5
    occupations               = "smearing"
    smearing                  = "guassian"
    starting_magnetization(1) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diago_david_ndim = 4
    diagonalization  = "david"
    electron_maxstep = 100
    mixing_beta      =  7.00000e-01
    mixing_mode      = "plain"
    mixing_ndim      = 8
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 3  3  3  0 0 0

ATOMIC_SPECIES
Bi    208.98038  Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
Br     79.90400  Br.pbe-dn-kjpaw_psl.1.0.0.UPF
N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
H       1.00794  H.pbe-kjpaw_psl.1.0.0.UPF
C      12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF




-------------------------------------

Moon TaeHwan

Chung-Ang University

th4512 at cau.ac.kr

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