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
[email protected]
-------------------------------------
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