Just my opinion: you should use ASE (Atomic Simulation Environment) to build the surface for you.
https://wiki.fysik.dtu.dk/ase/ Documentation for surfaces: https://wiki.fysik.dtu.dk/ase/ase/surface.html#module-ase.lattice.surface This is the easiest method I have ever found to build a surface and it is script friendly. I also recommend you give a look on this article: http://iopscience.iop.org/0953-8984/19/30/305018 It might be worth. Regards, Filipe On Mon, Apr 21, 2014 at 9:20 AM, raha khalili <khadije.khalili at gmail.com>wrote: > Dear David > > Very thanks for your suggestion. I downloaded avogadro-1.1.1. > First I have installed cmake and gt4.8. But I get this error when > installing: > > steps as INSTALL file in avogadro directory: > > cd avogadro-1.1.1 > mkdir build > cd build > cmake ../ > > -- The C compiler identification is GNU 4.7.2 > -- The CXX compiler identification is GNU 4.7.2 > -- Check for working C compiler: /usr/lib64/ccache/cc > -- Check for working C compiler: /usr/lib64/ccache/cc -- works > -- Detecting C compiler ABI info > -- Detecting C compiler ABI info - done > -- Check for working CXX compiler: /usr/lib64/ccache/c++ > -- Check for working CXX compiler: /usr/lib64/ccache/c++ -- works > -- Detecting CXX compiler ABI info > -- Detecting CXX compiler ABI info - done > -- The build type is Release > -- Performing Test HAVE_NO_RTTI > -- Performing Test HAVE_NO_RTTI - Success > -- Performing Test HAVE_RTTI > -- Performing Test HAVE_RTTI - Success > -- Performing Test HAVE_GCC_VISIBILITY > -- Performing Test HAVE_GCC_VISIBILITY - Success > -- Performing Test COMPILES_WITHOUT_FPERMISSIVE > -- Performing Test COMPILES_WITHOUT_FPERMISSIVE - Failed > CMake Error at /usr/share/cmake/Modules/FindQt4.cmake:1368 (message): > Found unsuitable Qt version "" from NOTFOUND, this code requires Qt 4.x > Call Stack (most recent call first): > CMakeLists.txt:226 (find_package) > > Could you tell me please what the problem is? > > Best Regards > Raha > > > > On Sun, Apr 20, 2014 at 9:16 PM, David Foster <davidfoster751 at > yahoo.com>wrote: > >> Dear Raha >> You can use Avogadro for constructing it. The code is free. In addition, >> you can search the web to find its cif file and use it in Avogadro, if you >> don't want to do it by hand. >> >> >> >> >> Regards >> >> David Foster >> >> Ph.D. Student of Chemistry >> >> -------------------------------------------- >> On Sat, 4/19/14, raha khalili <khadije.khalili at gmail.com> wrote: >> >> Subject: [Pw_forum] Fwd: au111 surface >> To: "PWSCF Forum" <pw_forum at pwscf.org> >> Date: Saturday, April 19, 2014, 3:45 AM >> >> Dear QE users >> >> I want to construct Au111 surfaces. But my >> output file seems to be incorrect. Could you help me for >> it? >> >> Input:&control >> calculation = 'relax' >> restart_mode='from_scratch', >> prefix='au', tprnfor = >> .true. pseudo_dir = >> '/home/khalili/espresso-5.0.2/pseudo', >> >> outdir='./' / &system >> ibrav= 0, celldm(1)=6.0, celldm(2)=1, >> celldm(3)=0.222460766, nat= 13, ntyp= >> 1, noncolin=.true., >> lspinorb=.true., >> starting_magnetization(1)=0.0, >> ecutwfc = 27.0, ecutrho = >> 391.0, >> occupations='smearing', >> smearing='fd', >> degauss=0.001 >> / &electrons >> diagonalization='david' >> electron_maxstep = 500, mixing_mode = >> 'plain' mixing_beta = >> 0.7 conv_thr = 1.0d-6 >> /&ions >> ion_dynamics = >> 'bfgs'/ATOMIC_SPECIES Au >> 196.966 >> Au.rel-pz-dn-rrkjus_psl.0.1.UPFATOMIC_POSITIONS Au >> 2.949785413 3.672551581 0.719332431 >> Au 2.742687251 2.865572222 >> 0.719332431Au 3.563230179 3.098796549 >> 0.719332431Au 3.356132017 >> 2.291817190 0.719332431Au 3.534436578 >> 1.470557957 0.051950134 >> Au 3.732270300 2.268356755 >> 0.051950134Au 3.928237209 3.069472551 >> 0.051950134Au 2.912648680 >> 2.043258658 0.051950134Au 3.119592323 >> 2.850332820 0.051950134 >> Au 3.343806277 3.659523280 >> 0.051950134Au 2.299120168 2.617060049 >> 0.051950134Au 2.523263349 >> 3.426298953 0.051950134Au 2.730361511 >> 4.233278312 0.051950134 >> CELL_PARAMETERS6.0 0.0 0.00.0 6.0 >> 0.00.0 0.0 1.334764594K_POINTS >> {Automatic} 1 1 4 1 1 1 >> output: >> ATOMIC_POSITIONS (alat)Au >> 2.937386209 3.582923161 0.719330203Au >> 2.593545725 2.740963547 0.719333040Au >> 3.670168686 3.044796914 0.719331555Au >> 3.326200204 2.202685361 0.719334648 >> Au 3.478788201 1.670372948 >> 0.051951374Au 3.865644556 2.412608619 >> 0.051953914Au 4.175978091 >> 3.185452798 0.051947555Au 2.759515725 >> 2.097309245 0.051954205 >> Au 3.133871517 2.883011335 >> 0.051949504Au 3.504225226 3.675472063 >> 0.051948273Au 2.091449270 >> 2.593809644 0.051950705Au 2.407897276 >> 3.365285757 0.051948060 >> Au 2.790900569 4.112185484 >> 0.051947893End final >> coordinates >> Any help will be appreciated. -- >> >> Khadije KhaliliPh.D >> Student of Solid-State PhysicsDepartment of >> PhysicsUniversity of >> MazandaranBabolsar, Irankh.khalili at stu.umz.ac.ir >> >> >> >> -----Inline Attachment Follows----- >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Khadije Khalili > Ph.D Student of Solid-State Physics > Department of Physics > University of Mazandaran > Babolsar, Iran > kh.khalili at stu.umz.ac.ir > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- _________________________________________ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. 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