[QE-users] (no subject)

[Minho Lee]

Dear Taehwan Moon,

I can’t find the &ION namelist in your script,

I think you need to set ion_positions

Sincerely,

Minho Lee
------------------------
Minho Lee
CEO/Developer
T. 02-3293-0204 | C. 010-2770-4080
E. mino at virtuallab.co.kr | H. http://www.virtuallab.co.kr

On-demand Materials Simulation
https://www.materialssquare.com
On 2018년 9월 6일 PM 7:48 +0900, 문태환 <th4512 at cau.ac.kr>, wrote:
> 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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