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. [email protected] | H. http://www.virtuallab.co.kr On-demand Materials Simulation https://www.materialssquare.com On 2018년 9월 6일 PM 7:48 +0900, 문태환 <[email protected]>, 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 > [email protected] > ------------------------------------- > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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