Dear Minho Lee, Thank you for your kind reply.
If you are talking about ATOMIC_POSITIONS, I thought I took a lot of text, so I excluded it when I wrote! I have run the calculations by reducing the Processes (MPI) to 4, but the calculations are still going smoothly without exceeding the memory. But my PC does not use CPU well and calculation speed is slow. Like the Gaussian program, Do you know how to control the memory while allocating a lot of CPU in the calculation? ------------------------------------- Moon TaeHwan Chung-Ang University th4...@cau.ac.kr ------------------------------------- ________________________________ 보낸 사람: Minho Lee <m...@simulation.re.kr> 대신 users <users-boun...@lists.quantum-espresso.org> 보낸 날짜: 2018년 9월 6일 목요일 오후 8:17:16 받는 사람: users@lists.quantum-espresso.org; Quantum Espresso users Forum 제목: Re: [QE-users] (no subject) 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. m...@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 <th4...@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 th4...@cau.ac.kr ------------------------------------- _______________________________________________ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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