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[求助]
第一次运用QE计算貌似出现问题，求解答 已有3人参与
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昨天刚把QE安装，完成，想模仿论坛里一个朋友的计算过程进行一次运算，求解决。首先建立一个纯文本文档，内容直接将这位朋友编辑好的粘贴过来，内容如下： &CONTROL calculation = 'scf' , outdir = './' , pseudo_dir = './' , prefix = 'silicon' , / &SYSTEM ibrav = 2, celldm(1) = 10.2, nat = 2, ntyp = 1, ecutwfc = 12.0 , nbnd = 8, exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS / ATOMIC_SPECIES Si 28.08600 Si.vbc.UPF ATOMIC_POSITIONS Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 K_POINTS 2 0.250000000 0.250000000 0.750000000 3.000000000 0.250000000 0.250000000 0.250000000 1.000000000 执行的命令为：$espresso-5.3.2/bin/pw.x<si.scf.in>si.scf.out 输入终端显示的结果为： zhaoqiyi@zhaoqiyi-HP-G42-Notebook-PC:~$ espresso-5.1.2/bin/pw.x<si.scf.in>si.scf.out STOP 1 同时产生的一个文档si.scf.out，这个应该是输出文件吧，里边显示的内容为： Program PWSCF v.5.1.2 starts on 13Jun2015 at 19:54:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine readpp (2): file ./Si.vbc.UPF not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 请问这是我软件没安装好？还是说我用的编译器不合适（因为论坛里有朋友说我不应该用gfortran而应该用intel编译器） |
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7楼2015-06-13 23:58:56
2楼2015-06-13 20:18:57
感谢参与，应助指数 +1
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4楼2015-06-13 21:16:38
5楼2015-06-13 21:22:04