Dear Zhou: I searched the forum and found a input file at *Dec 2002.* I hope it can help you. And I think you can find more input file in the mail list. This is web: http://www.democritos.it/pipermail/pw_forum/2002-December/000012.html The input file is at the end of this mail.
Furthermore, I think gbd mode can give you some help about how it works. You can go into gdb mode by doing the following steps(You can find more information at http://blog.sina.com.cn/s/blog_5f15ead20100gido.html): @>./configure --disable-parallel FFLAGS="-g" CFLAGS="-g" @>make pw @>cd /home/raman/espresso/example/example01/result @>gdb /home/raman/espresso/PW/pw.x @>start <*.scf.in> *.scf.out @>step &INPUT ibrav= 4, celldm(1)=12.5680,celldm(3)=2.5,nat=22,ntyp=3, pseudop(1)='Sn.lda', pseudop(2)='Si.vbc', pseudop(3)='H.lda', pseudo_dir = '../../../PWSCF/pseudo/', fixatom=0, isolve=1, iswitch=1, nbnd=40, degauss=0.002, ltaucry=.false., lxkcry=.true., tmp_dir='/tmp/', ecut(1) =12.0, beta(1) = 0.3, tr2 = 1.0d-16, lforce=.true., lstres=.false., output_pot='sqrtpot', / 0.000000000 -0.000000000 1.178356164 1 -0.155714495 -0.269705458 0.932688714 2 0.311428962 -0.000000000 0.932688714 2 -0.155714495 0.269705458 0.932688714 2 0.000000000 -0.000000000 0.789570385 2 -0.500000000 -0.288675135 0.859209179 2 0.500000000 0.288675135 0.859209179 2 0.000000000 -0.000000000 0.468890247 2 -0.500000000 -0.288675135 0.523201586 2 0.500000000 0.288675135 0.523201586 2 -0.338959747 -0.000000000 0.414491591 2 0.169479884 -0.293547752 0.414491591 2 0.169479884 0.293547752 0.414491591 2 -0.336726252 -0.000000000 0.085119367 2 0.168363136 -0.291613492 0.085119367 2 0.168363136 0.291613492 0.085119367 2 -0.166666667 -0.288675135 -0.006575914 2 -0.166666667 0.288675135 -0.006575914 2 0.333333333 0.000000000 -0.006575914 2 -0.166666667 -0.288675135 -0.221469463 3 -0.166666667 0.288675135 -0.221469463 3 0.333333333 0.000000000 -0.221469463 3 'Sn' 1 1 1.0 'Si' 1 2 1.0 'H' 1 3 1.0 0 3 3 1 0 0 0 Wish you good luck. On Tue, Feb 23, 2010 at 8:31 AM, Wei Zhou <zdw2000 at gmail.com> wrote: > I just want to read the program of pwscf1.02, but I cannot find any example > input ,perhaps it is too old ,but it is simple than the newer version. > so any help will be appreciated. > > -- > ZhouDawei > JiLin Universiyt ,ChangChun ,China > zdw2000 at gmail.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100223/29bc892f/attachment.htm
