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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140421/fed2f768/attachment.html