First, add
已從我的三星裝置發送 -------- 原有訊息 -------- 由： 杨顶峰 <[email protected]> 日期： 2015-04-24 21:20 (GMT+08:00) 收件人： [email protected] 主題： [Pw_forum] a phonon calculation problem Dear, First, add the following command to the scf input file, not the phonon input. wf_collect = .true., Second, use the same number of processors for both to simulation run. Geoffrey Peking university, china I am trying the qe5.1 to calculate the phonon dos and phonon dispersion curve of a crystal compound. First, geometry structrue and a single Energy calculation were ran sucessfully. Next, WHen i began the dynamtrxi calculation, there is a problem. pesudo potential files: Cu.pbe-mt_fhi.UPF, S.pbe-mt_fhi.UPF, V.pbe-mt_fhi.UPF my cu3vs4.ph.in file contents: phonon for cu3vs4 &inputph tr2_ph=1.0d-14, prefix='cu3vs4', amass(1)=63.54, amass(2)=50.9415, amass(3)=32.06, outdir='./', fildyn='cu3vs4.dyn', trans=.true., ldisp=.true. nq1=5, nq2=5, nq3=5, / and it gives wrong results: task # 6 from phq_readin : error # 1 pw.x run with a different number of processors. Use wf_collect=.true. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% so i add the "wf_collect=.true." in the cu3vs4.ph.in files,and run the order "mpirun -np 8 ph.x < cu3vs4.ph.in > cu3vs4.ph.out", it still can not work and shows: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 4 from phq_readin : error # 19 reading inputph namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% how can i conquer the problem ? Please help me , thanks a lot!
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