Dear Raha
Sorry, I only used Windows version, and didn't install on linux.
Regards
David Foster
Ph.D. Student of Chemistry
--------------------------------------------
On Mon, 4/21/14, raha khalili <khadije.khalili at gmail.com> wrote:
Subject: Re: [Pw_forum] Fwd: au111 surface
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Monday, April 21, 2014, 5:20 AM
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-1.1.1mkdir buildcd buildcmake
../
-- 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 -
FailedCMake 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
??
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Khadije KhaliliPh.D Student
of Solid-State PhysicsDepartment of
PhysicsUniversity of Mazandaran
Babolsar, Irankh.khalili at stu.umz.ac.ir?
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