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[求助]
关于QE的输入文件的默认calculation类型 已有1人参与
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新手向大师请教：QE 的输入文件里，&control语句段里的calculation如果不指定，是不是默认的是calculation=‘scf’ ? 也就是这个输入文件可以用pw.x 来 运行？ |
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你好，这是我的问题的输入文件（别人给的），麻烦你看看，这个输入文件要用pw.x运行吗？还是用其他的，比如cp.x？ &CONTROL outdir = "./tmp", pseudo_dir = "/home/jin/projects/asc14/suanli/test3/workload2/workload2-upf", / &SYSTEM ibrav = 6, celldm(1) = 18.862D0, celldm(3) = 1.0125D0, nat = 95, ntyp = 2, ecutwfc = 35.D0, ecutrho = 400.D0, / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.4D0, diago_david_ndim = 3, !tqr=.true. / ATOMIC_SPECIES O 15.999 O.vdb.UPF Zr 91.224 Zr.vdb.UPF ATOMIC_POSITIONS O 0.125773159 0.125773159 0.104156164 O 0.126750357 0.126750357 0.359129139 O 0.120591035 0.376245832 0.138023835 O 0.376245832 0.120591035 0.138023835 O 0.150262866 0.382649341 0.390818365 O 0.382649341 0.150262866 0.390818365 O 0.374996125 0.374996125 0.124185015 Zr 0.000612655 0.000612655 -0.005751244 Zr -0.000628808 0.247570077 0.246340868 Zr 0.247570077 -0.000628808 0.246340868 Zr 0.250474512 0.250474512 -0.004062341 O 0.625578479 0.124421921 0.100277109 O 0.630711659 0.119286087 0.353548454 O 0.629400194 0.373754706 0.138024894 O 0.875850411 0.124855180 0.140884972 O 0.599732982 0.367345973 0.390819736 O 0.877045779 0.126367141 0.394385811 O 0.874995036 0.375005779 0.100289514 O 0.874995360 0.374997301 0.353660411 Zr 0.496992170 -0.000616018 -0.008236449 Zr 0.512569122 0.237428520 0.236775183 Zr 0.752691814 -0.002688371 0.246191095 Zr 0.750615376 0.253008645 -0.008236940 O 0.124421921 0.625578479 0.100277109 O 0.119286087 0.630711659 0.353548454 O 0.124855180 0.875850411 0.140884972 O 0.373754706 0.629400194 0.138024894 O 0.126367141 0.877045779 0.394385811 O 0.367345973 0.599732982 0.390819736 O 0.375005779 0.874995036 0.100289514 O 0.374997301 0.874995360 0.353660411 Zr -0.000616018 0.496992170 -0.008236449 Zr -0.002688371 0.752691814 0.246191095 Zr 0.237428520 0.512569122 0.236775183 Zr 0.253008645 0.750615376 -0.008236940 O 0.117884435 0.117884435 0.614354071 O 0.126069055 0.126069055 0.864018630 O 0.124099418 0.368979378 0.647565656 O 0.368979378 0.124099418 0.647565656 O 0.126482390 0.375125238 0.899728723 O 0.375125238 0.126482390 0.899728723 O 0.375000951 0.375000951 0.593148822 O 0.374997145 0.374997145 0.863141532 Zr -0.002539837 -0.002539837 0.499407769 Zr -0.003201395 0.246975842 0.755124067 Zr 0.246975842 -0.003201395 0.755124067 Zr 0.240704574 0.240704574 0.511492014 O 0.132784953 0.617216670 0.604991051 O 0.125707105 0.624300377 0.858705885 O 0.127805173 0.867401069 0.645972832 O 0.381021601 0.625906817 0.647563983 O 0.124853419 0.875495228 0.900313336 O 0.374877404 0.623514622 0.899728498 O 0.374996064 0.875003084 0.604972655 O 0.374998620 0.874997623 0.860749908 Zr 0.003035758 0.498755513 0.499877266 Zr 0.000142706 0.749856693 0.755068667 Zr 0.250044786 0.499958505 0.751725045 Zr 0.251245380 0.746965185 0.499875748 O 0.617216670 0.132784953 0.604991051 O 0.624300377 0.125707105 0.858705885 O 0.625906817 0.381021601 0.647563983 O 0.867401069 0.127805173 0.645972832 O 0.623514622 0.374877404 0.899728498 O 0.875495228 0.124853419 0.900313336 O 0.875003084 0.374996064 0.604972655 O 0.874997623 0.374998620 0.860749908 Zr 0.498755513 0.003035758 0.499877266 Zr 0.499958505 0.250044786 0.751725045 Zr 0.749856693 0.000142706 0.755068667 Zr 0.746965185 0.251245380 0.499875748 O 0.624227310 0.624227310 0.104153807 O 0.623248856 0.623248856 0.359128804 O 0.625156988 0.874144577 0.140886290 O 0.874144577 0.625156988 0.140886290 O 0.623630068 0.872954337 0.394385672 O 0.872954337 0.623630068 0.394385672 O 0.875003741 0.875003741 0.100670052 O 0.874997882 0.874997882 0.355700396 Zr 0.499523586 0.499523586 -0.004057943 Zr 0.502431262 0.750629301 0.246337395 Zr 0.750629301 0.502431262 0.246337395 Zr 0.749391052 0.749391052 -0.005749174 O 0.632117549 0.632117549 0.614355011 O 0.623937346 0.623937346 0.864019975 O 0.622189105 0.882600474 0.645973009 O 0.882600474 0.622189105 0.645973009 O 0.625148824 0.874507899 0.900313581 O 0.874507899 0.625148824 0.900313581 O 0.874997550 0.874997550 0.609292757 O 0.874998968 0.874998968 0.860732671 Zr 0.509296679 0.509296679 0.511490822 Zr 0.503026576 0.753201014 0.755126269 Zr 0.753201014 0.503026576 0.755126269 Zr 0.752538644 0.752538644 0.499403990 K_POINTS gamma |
3楼2014-02-16 10:53:08
souledge
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2楼2014-02-16 00:32:59
souledge
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4楼2014-02-16 12:05:20
5楼2014-02-16 14:01:55
