date:20150304

Re: [Pw_forum] Errors while installing Xcrysden

2015-03-04 Thread Joshua Davis

yes, but since realizing that xcrysden is in certain repositories, I would
try the "sudo apt-get install xcrysden" method first if you can.


Joshua D. Davis

Graduate Assistant
Department of Chemistry
Michigan State University

East Lansing, MI 48824
-

On Wed, Mar 4, 2015 at 10:02 PM, Goytia, Michael  wrote:

>  Are those binaries the shared and semi shared files ?.
>
> Michael Goytia
> Undergraduate Research Assistant
> Brigham Young University-Idaho
> goy11...@byui.edu
>
>
>
> On Mar 4, 2015, at 7:33 PM, Joshua Davis 
> wrote:
>
>   I would just use the binaries that are already compiled.
> Unpack and they are essentially good to go.
>
>
>
> 
> Joshua D. Davis
>
> Graduate Assistant
>  Department of Chemistry
> Michigan State University
>
>  East Lansing, MI 48824
>
> -
>
> On Wed, Mar 4, 2015 at 6:47 PM, Goytia, Michael  wrote:
>
>> @Romain,
>>
>> Do I run "apt-install install xcrysden" on the linux command line?
>>
>> Michael Goytia
>> Undergraduate Research Assistant
>> Brigham Young University-Idaho
>> goy11...@byui.edu
>>
>>
>>
>> > On Mar 4, 2015, at 1:40 PM, "mo...@mpi-muelheim.mpg.de" <
>> mo...@mpi-muelheim.mpg.de> wrote:
>> >
>> > Hi Michael,
>> >
>> > I would try: apt-get install xcrysden to avoid any trouble.
>> >
>> > Romain
>> >
>> >> Hello all,
>> >>
>> >> I am having trouble installing Xcrysden.
>> >>
>> >> What I am doing is once I have unzipped the tar:
>> >> 1. Copy make.sys file
>> >> 2. Command: make all
>> >>
>> >> and then I get these errors listed below.
>> >> Any help in this process would be much appreciated.
>> >>
>> >>
>> >> "In file included from togl.h:48,
>> >> from togl.c:16:
>> >> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:400:
>> >> warning: ISO C90 does not support â?~long longâ?T
>> >> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:401:
>> >> warning: ISO C90 does not support â?~long longâ?T
>> >> togl.c:40:76: error: X11/Xmu/StdCmap.h: No such file or directory
>> >> togl.c: In function â?~get_rgb_colormapâ?T:
>> >> togl.c:614: warning: implicit declaration of function
>> >> â?~XmuLookupStandardColormapâ?T
>> >> togl.c: In function â?~Togl_CreateCommandâ?T:
>> >> togl.c:1023: warning: ISO C forbids conversion of function pointer to
>> >> object pointer type
>> >> togl.c: In function â?~Togl_Widgetâ?T:
>> >> togl.c:1388: warning: ISO C forbids conversion of object pointer to
>> >> function pointer type
>> >> In file included from togl.c:4079:
>> >> togl_ppm.c: In function â?~Togl_DumpToPpmFileâ?T:
>> >> togl_ppm.c:43: warning: unused variable â?~dpyâ?T
>>  >> make[2]: *** [togl.o] Error 1
>> >> make[2]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
>> >> make[1]: *** [compile] Error 2
>> >> make[1]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
>> >> make: *** [src-C] Error 2"
>> >>
>> >> Michael Goytia
>> >> Undergraduate Research Assistant
>> >> Brigham Young University-Idaho
>> >> goy11...@byui.edu
>> >>
>> >>
>> >>
>> >> ___
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Re: [Pw_forum] Errors while installing Xcrysden

2015-03-04 Thread Goytia, Michael

Are those binaries the shared and semi shared files ?.

Michael Goytia
Undergraduate Research Assistant
Brigham Young University-Idaho
goy11...@byui.edu



On Mar 4, 2015, at 7:33 PM, Joshua Davis 
mailto:davis...@chemistry.msu.edu>> wrote:

I would just use the binaries that are already compiled.
Unpack and they are essentially good to go.



Joshua D. Davis

Graduate Assistant
Department of Chemistry
Michigan State University

East Lansing, MI 48824
-

On Wed, Mar 4, 2015 at 6:47 PM, Goytia, Michael 
mailto:goy11...@byui.edu>> wrote:
@Romain,

Do I run "apt-install install xcrysden" on the linux command line?

Michael Goytia
Undergraduate Research Assistant
Brigham Young University-Idaho
goy11...@byui.edu



> On Mar 4, 2015, at 1:40 PM, 
> "mo...@mpi-muelheim.mpg.de" 
> mailto:mo...@mpi-muelheim.mpg.de>> wrote:
>
> Hi Michael,
>
> I would try: apt-get install xcrysden to avoid any trouble.
>
> Romain
>
>> Hello all,
>>
>> I am having trouble installing Xcrysden.
>>
>> What I am doing is once I have unzipped the tar:
>> 1. Copy make.sys file
>> 2. Command: make all
>>
>> and then I get these errors listed below.
>> Any help in this process would be much appreciated.
>>
>>
>> "In file included from togl.h:48,
>> from togl.c:16:
>> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:400:
>> warning: ISO C90 does not support ??~long long??T
>> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:401:
>> warning: ISO C90 does not support ??~long long??T
>> togl.c:40:76: error: X11/Xmu/StdCmap.h: No such file or directory
>> togl.c: In function ??~get_rgb_colormap??T:
>> togl.c:614: warning: implicit declaration of function
>> ??~XmuLookupStandardColormap??T
>> togl.c: In function ??~Togl_CreateCommand??T:
>> togl.c:1023: warning: ISO C forbids conversion of function pointer to
>> object pointer type
>> togl.c: In function ??~Togl_Widget??T:
>> togl.c:1388: warning: ISO C forbids conversion of object pointer to
>> function pointer type
>> In file included from togl.c:4079:
>> togl_ppm.c: In function ??~Togl_DumpToPpmFile??T:
>> togl_ppm.c:43: warning: unused variable ??~dpy??T
>> make[2]: *** [togl.o] Error 1
>> make[2]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
>> make[1]: *** [compile] Error 2
>> make[1]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
>> make: *** [src-C] Error 2"
>>
>> Michael Goytia
>> Undergraduate Research Assistant
>> Brigham Young University-Idaho
>> goy11...@byui.edu
>>
>>
>>
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Re: [Pw_forum] Errors while installing Xcrysden

2015-03-04 Thread Joshua Davis

I would just use the binaries that are already compiled.
Unpack and they are essentially good to go.



Joshua D. Davis

Graduate Assistant
Department of Chemistry
Michigan State University

East Lansing, MI 48824
-

On Wed, Mar 4, 2015 at 6:47 PM, Goytia, Michael  wrote:

> @Romain,
>
> Do I run "apt-install install xcrysden" on the linux command line?
>
> Michael Goytia
> Undergraduate Research Assistant
> Brigham Young University-Idaho
> goy11...@byui.edu
>
>
>
> > On Mar 4, 2015, at 1:40 PM, "mo...@mpi-muelheim.mpg.de" <
> mo...@mpi-muelheim.mpg.de> wrote:
> >
> > Hi Michael,
> >
> > I would try: apt-get install xcrysden to avoid any trouble.
> >
> > Romain
> >
> >> Hello all,
> >>
> >> I am having trouble installing Xcrysden.
> >>
> >> What I am doing is once I have unzipped the tar:
> >> 1. Copy make.sys file
> >> 2. Command: make all
> >>
> >> and then I get these errors listed below.
> >> Any help in this process would be much appreciated.
> >>
> >>
> >> "In file included from togl.h:48,
> >> from togl.c:16:
> >> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:400:
> >> warning: ISO C90 does not support â?~long longâ?T
> >> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:401:
> >> warning: ISO C90 does not support â?~long longâ?T
> >> togl.c:40:76: error: X11/Xmu/StdCmap.h: No such file or directory
> >> togl.c: In function â?~get_rgb_colormapâ?T:
> >> togl.c:614: warning: implicit declaration of function
> >> â?~XmuLookupStandardColormapâ?T
> >> togl.c: In function â?~Togl_CreateCommandâ?T:
> >> togl.c:1023: warning: ISO C forbids conversion of function pointer to
> >> object pointer type
> >> togl.c: In function â?~Togl_Widgetâ?T:
> >> togl.c:1388: warning: ISO C forbids conversion of object pointer to
> >> function pointer type
> >> In file included from togl.c:4079:
> >> togl_ppm.c: In function â?~Togl_DumpToPpmFileâ?T:
> >> togl_ppm.c:43: warning: unused variable â?~dpyâ?T
> >> make[2]: *** [togl.o] Error 1
> >> make[2]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
> >> make[1]: *** [compile] Error 2
> >> make[1]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
> >> make: *** [src-C] Error 2"
> >>
> >> Michael Goytia
> >> Undergraduate Research Assistant
> >> Brigham Young University-Idaho
> >> goy11...@byui.edu
> >>
> >>
> >>
> >> ___
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Re: [Pw_forum] Errors while installing Xcrysden

2015-03-04 Thread Goytia, Michael

@Romain,

Do I run "apt-install install xcrysden" on the linux command line? 

Michael Goytia 
Undergraduate Research Assistant
Brigham Young University-Idaho
goy11...@byui.edu



> On Mar 4, 2015, at 1:40 PM, "mo...@mpi-muelheim.mpg.de" 
>  wrote:
> 
> Hi Michael,
> 
> I would try: apt-get install xcrysden to avoid any trouble.
> 
> Romain
> 
>> Hello all,
>> 
>> I am having trouble installing Xcrysden.
>> 
>> What I am doing is once I have unzipped the tar:
>> 1. Copy make.sys file
>> 2. Command: make all
>> 
>> and then I get these errors listed below.
>> Any help in this process would be much appreciated.
>> 
>> 
>> "In file included from togl.h:48,
>> from togl.c:16:
>> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:400:
>> warning: ISO C90 does not support â?~long longâ?T
>> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:401:
>> warning: ISO C90 does not support â?~long longâ?T
>> togl.c:40:76: error: X11/Xmu/StdCmap.h: No such file or directory
>> togl.c: In function â?~get_rgb_colormapâ?T:
>> togl.c:614: warning: implicit declaration of function
>> â?~XmuLookupStandardColormapâ?T
>> togl.c: In function â?~Togl_CreateCommandâ?T:
>> togl.c:1023: warning: ISO C forbids conversion of function pointer to
>> object pointer type
>> togl.c: In function â?~Togl_Widgetâ?T:
>> togl.c:1388: warning: ISO C forbids conversion of object pointer to
>> function pointer type
>> In file included from togl.c:4079:
>> togl_ppm.c: In function â?~Togl_DumpToPpmFileâ?T:
>> togl_ppm.c:43: warning: unused variable â?~dpyâ?T
>> make[2]: *** [togl.o] Error 1
>> make[2]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
>> make[1]: *** [compile] Error 2
>> make[1]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
>> make: *** [src-C] Error 2"
>> 
>> Michael Goytia
>> Undergraduate Research Assistant
>> Brigham Young University-Idaho
>> goy11...@byui.edu
>> 
>> 
>> 
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Re: [Pw_forum] Positions of Dopant in Supercell

2015-03-04 Thread Mostafa Youssef

For 64 atoms cell you can test nearest neighbor(NN) , 2nd NN, and so on.  This 
can give you some local information about local arrangements of the defects.

If you reduce the cell to 32 and insert one dopant ion, then you are simulating 
an ordered array of defects because of the periodic boundary conditions.

In fact the interaction across the cell boundary applies also to the case of 64 
atoms above, but one hopes (and can possibly show) that the results represent 
the local interactions between the two defects within the cell rather than the 
image-image interaction across the cell boundary.


In my opinion, a clever way to study concentrated solutions of defects is to 
resort to model Hamiltonians along the lines of the cluster expansion approach. 
 This can work nicely if you care about neutral defects in semiconductors (eg: 
the oxygen vacancy in CeO2 as in http://arxiv.org/abs/1206.5429 ). For charged 
defects where long range interactions become important, there is no clean way 
(as far as I know) to get a model Hamiltonian for the interacting defects 
system. In the literature (especially that of CeO2) you may find few attempts 
for concentrated charged defects. See for example: 
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.115120


Mostafa Youssef
MIT
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Re: [Pw_forum] Errors while installing Xcrysden

2015-03-04 Thread moury

Hi Michael,

I would try: apt-get install xcrysden to avoid any trouble.

Romain

> Hello all,
>
> I am having trouble installing Xcrysden.
>
> What I am doing is once I have unzipped the tar:
> 1. Copy make.sys file
> 2. Command: make all
>
> and then I get these errors listed below.
> Any help in this process would be much appreciated.
>
>
> "In file included from togl.h:48,
>  from togl.c:16:
> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:400:
> warning: ISO C90 does not support âlong longâ
> /home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:401:
> warning: ISO C90 does not support âlong longâ
> togl.c:40:76: error: X11/Xmu/StdCmap.h: No such file or directory
> togl.c: In function âget_rgb_colormapâ:
> togl.c:614: warning: implicit declaration of function
> âXmuLookupStandardColormapâ
> togl.c: In function âTogl_CreateCommandâ:
> togl.c:1023: warning: ISO C forbids conversion of function pointer to
> object pointer type
> togl.c: In function âTogl_Widgetâ:
> togl.c:1388: warning: ISO C forbids conversion of object pointer to
> function pointer type
> In file included from togl.c:4079:
> togl_ppm.c: In function âTogl_DumpToPpmFileâ:
> togl_ppm.c:43: warning: unused variable âdpyâ
> make[2]: *** [togl.o] Error 1
> make[2]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
> make[1]: *** [compile] Error 2
> make[1]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
> make: *** [src-C] Error 2"
>
> Michael Goytia
> Undergraduate Research Assistant
> Brigham Young University-Idaho
> goy11...@byui.edu
>
>
>
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[Pw_forum] SCF correction compared to forces is large

2015-03-04 Thread Tayebeh Roohande

Dear all

I want to optimize the lattic  parameter of an BaSrCoFeO3 1*1*2
supercell but in output there is this warning"

SCF correction compared to forces is  large, reduce conv_thr"

I am very thankful any to solve this problem.


here is my input file:

CONTROL
   calculation = "relax",

pseudo_dir  = "/root/Desktop/work/ps",
  outdir  = "/root/Desktop/work/out",

nstep=150
/
&SYSTEM
  ibrav = 6,
  celldm(1) =  7.4606

celldm(3)=2

  nat   = 10,
  ntyp  = 5,
  ecutwfc   = 29.41D0,
  ecutrho   = 290.D0,
 occupations = "smearing",
  smearing= "methfessel-paxton",
  degauss = 0.05D0,
nspin=2,
   starting_magnetization(4)= 0.4
   starting_magnetization(5)= 0.3
/
&ELECTRONS
  conv_thr= 1.D-6,
  mixing_beta = 0.1D0,
electron_maxstep=500
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Ba  137.32D0  Ba.pbe-nsp-van.UPF
Sr  87.62D0  Sr.pbe-sp-van.UPF
O  15.99D0  O.pbe-van_ak.UPF
Fe  55.84D0  Fe.pbe-nd-rrkjus.UPF
Co  58.93D0  Co.pbe-n-van_gipaw.UPF
ATOMIC_POSITIONS (alat)
 Sr 0.50000.50000.5000
 Co 0.0.0.
 O  0.50000.0.
 O  0.0.50000.
 O  0.0.0.5000
 Sr 0.50000.50001.5000
 Co 0.0.1.
 O  0.50000.1.
 O  0.0.50001.
 O  0.0.1.5000
K_POINTS {automatic}
 4 4 4 0 0 0


here is a part of out file:



 bravais-lattice index =6
 lattice parameter (alat)  =   7.4606  a.u.
 unit-cell volume  = 830.5349 (a.u.)^3
 number of atoms/cell  =   10
 number of atomic types=5
 number of electrons   =74.00
 number of Kohn-Sham states=   44
 kinetic-energy cutoff =  29.4100  Ry
 charge density cutoff = 290.  Ry
 convergence threshold =  1.0E-06
 mixing beta   =   0.1000
 number of iterations used =8  plain mixing
 Exchange-correlation  =  SLA  PW   PBX  PBC ( 1 4 3 4 0)
 EXX-fraction  =0.00
 nstep =  150




 convergence has been achieved in   9 iterations

 Forces acting on atoms (Ry/au):

 atom1 type  2   force = 0.0.   -0.00081871
 atom2 type  5   force = 0.0.0.
 atom3 type  3   force = 0.0.0.
 atom4 type  3   force = 0.0.0.
 atom5 type  3   force = 0.0.   -0.8303
 atom6 type  2   force = 0.0.0.00081871
 atom7 type  5   force = 0.0.0.
 atom8 type  3   force = 0.0.0.
 atom9 type  3   force = 0.0.0.
 atom   10 type  3   force = 0.0.0.8303

 Total force = 0.001164 Total SCF correction = 0.000127
 *SCF correction compared to forces is large: reduce conv_thr to
get better values
*
 bfgs converged in   3 scf cycles and   2 bfgs steps
 (criteria: energy < 0.10E-03, force < 0.10E-02)


Thanks in advance T.roohande

Ph.D of physics
University of Tarbiat modares
Tehran
Iran
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[Pw_forum] hi

2015-03-04 Thread Tayebeh Roohande


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[Pw_forum] Errors while installing Xcrysden

2015-03-04 Thread Goytia, Michael

Hello all,

I am having trouble installing Xcrysden.

What I am doing is once I have unzipped the tar:
1. Copy make.sys file
2. Command: make all

and then I get these errors listed below.
Any help in this process would be much appreciated.


"In file included from togl.h:48,   
 
 from togl.c:16:
/home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:400: 
warning: ISO C90 does not support ‘long long’   

/home/mgoytia/xcrysden-1.5.53/external/src/tcl8.5.11/generic/tcl.h:401: 
warning: ISO C90 does not support ‘long long’   

togl.c:40:76: error: X11/Xmu/StdCmap.h: No such file or directory   
togl.c: In function ‘get_rgb_colormap’: 
togl.c:614: warning: implicit declaration of function 
‘XmuLookupStandardColormap’ 
  
togl.c: In function ‘Togl_CreateCommand’:   
togl.c:1023: warning: ISO C forbids conversion of function pointer to object 
pointer type
   
togl.c: In function ‘Togl_Widget’:  
togl.c:1388: warning: ISO C forbids conversion of object pointer to function 
pointer type
   
In file included from togl.c:4079:  
togl_ppm.c: In function ‘Togl_DumpToPpmFile’:   
togl_ppm.c:43: warning: unused variable ‘dpy’   
make[2]: *** [togl.o] Error 1   
make[2]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
make[1]: *** [compile] Error 2  
make[1]: Leaving directory `/home/mgoytia/xcrysden-1.5.53/C'
make: *** [src-C] Error 2"   

Michael Goytia 
Undergraduate Research Assistant
Brigham Young University-Idaho
goy11...@byui.edu



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[Pw_forum] Positions of Dopant in Supercell

2015-03-04 Thread Athena Brown

Dear all,

In a 64 cell ZnO 2x2x2 supercell, how do we decide which Zn atoms to
substitute with the dopant atoms if we have more than 1 atom being
substituted?

Or will you advise us to create a supercell of just the right number of
atoms such only 1 atom has to be substituted to get us our desired doping
level?

Thank you once again
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Re: [Pw_forum] Error of running code

2015-03-04 Thread Giovanni Cantele

there is a wrong “$” in the definition of RUNDIR, and a wrong “~” in 
"$~RUNDIR/bin/pw.x”

I would suggest to first begin running pw.x interactively , with no scripts, 
otherwise as in this case
you might end up with errors related to shell scripting rather than to 
Quantum-ESPRESSO

Giovanni


> On 04 Mar 2015, at 15:42, Menberu Woldemariam  wrote:
> 
> I am sorry. Here I attached the document.
> 
> With kind regards,
> 
> Menberu Mengesha
> 
> On Wed, Mar 4, 2015 at 2:28 PM, Giovanni Cantele 
> mailto:giovanni.cant...@spin.cnr.it>> wrote:
> 
> 
> there is no attachment to your message
> 
> giovanni
> 
>> On 04 Mar 2015, at 11:26, Menberu Woldemariam > > wrote:
>> 
>> I am studying  free Quantum Espresso packages  on line (self study). However
>> I am unable to ran sample scripts from exercises. For example I tried to ran 
>> the
>> following attached script 'si.sample.sh .' I have got 
>> the following response from the terminal.
>>  
>> ./si.sample.sh : line 23: $RUNDIR/$NAME.$CUTOFF.in: 
>> ambiguous redirect
>> ./si.sample.sh : line 52: $NAME.$CUTOFF.in: ambiguous 
>> redirect
>>  
>> Please help me to solve this problem.
>> 
>>  With kind regards,
>> 
>> Menberu Mengesha
>> Department of Physics
>> Jimma University
>> Ethiopia

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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Re: [Pw_forum] Error of running code

2015-03-04 Thread Menberu Woldemariam

I am sorry. Here I attached the document.

With kind regards,

Menberu Mengesha

On Wed, Mar 4, 2015 at 2:28 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

>  [image: Boxbe]  This message is eligible
> for Automatic Cleanup! (giovanni.cant...@spin.cnr.it) Add cleanup rule
> 
> | More info
> 
>
> there is no attachment to your message
>
> giovanni
>
> On 04 Mar 2015, at 11:26, Menberu Woldemariam 
> wrote:
>
> I am studying  free Quantum Espresso packages  on line (self study).
> However
> I am unable to ran sample scripts from exercises. For example I tried to
> ran the
> following attached script 'si.sample.sh.' I have got the following
> response from the terminal.
>
> ./si.sample.sh: line 23: $RUNDIR/$NAME.$CUTOFF.in: ambiguous redirect
> ./si.sample.sh: line 52: $NAME.$CUTOFF.in: ambiguous redirect
>
> Please help me to solve this problem.
>
>  With kind regards,
>
> Menberu Mengesha
> Department of Physics
> Jimma University
> Ethiopia
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
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>
>


si.sample.sh
Description: Bourne shell script
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Re: [Pw_forum] Help, about the phonon calculation of GaN.

2015-03-04 Thread Paolo Giannozzi

On Tue, 2015-03-03 at 17:24 +0800, 于海林 wrote:

> 1. The frequences of freq ( 1) ~freq (3)  should be zero, why
> there are not?

http://www.quantum-espresso.org/faq/phonons/#7.2

> 2. The hexagonal GaN is belong to C_6v (6mm) point group, why our
> result is C_3v (3m) point group as above shown?

http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node19.html#SECTION000600190

Paolo
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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Re: [Pw_forum] Error of running code

2015-03-04 Thread Giovanni Cantele

there is no attachment to your message

giovanni

> On 04 Mar 2015, at 11:26, Menberu Woldemariam  wrote:
> 
> I am studying  free Quantum Espresso packages  on line (self study). However
> I am unable to ran sample scripts from exercises. For example I tried to ran 
> the
> following attached script 'si.sample.sh .' I have got 
> the following response from the terminal.
>  
> ./si.sample.sh : line 23: $RUNDIR/$NAME.$CUTOFF.in: 
> ambiguous redirect
> ./si.sample.sh : line 52: $NAME.$CUTOFF.in: ambiguous 
> redirect
>  
> Please help me to solve this problem.
> 
>  With kind regards,
> 
> Menberu Mengesha
> Department of Physics
> Jimma University
> Ethiopia
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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Re: [Pw_forum] discrepancy in tests

2015-03-04 Thread Paolo Giannozzi

On Tue, 2015-03-03 at 18:45 +0900, ＷＡＮＧ ＹＵＡＮＱＩＮＧ wrote:

> I compiled the newest version (5.1.2), and the same 
> problem occurs. So, the problem comes from the lib bug??

very likely, since there is nothing special in your output
(apart from bad forces). Which compiler and which compiler 
version did you use?

Paolo
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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Re: [Pw_forum] FFT - Help

2015-03-04 Thread Paolo Giannozzi

On Tue, 2015-03-03 at 16:38 +0100, aritz leonardo wrote:into the BOX.

> is there an easy way (a postprocessing tool) that fourier transforms
> the wavefunction once the calculation has finished and is collected? 

there are plenty of routines performing FFTs on wavefunctions: 
just look for "fwfft" (R=>G) or "invfft" (G=>R) on grid 'Wave'.

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

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[Pw_forum] Error of running code

2015-03-04 Thread Menberu Woldemariam

I am studying  free Quantum Espresso packages  on line (self study). However
I am unable to ran sample scripts from exercises. For example I tried to
ran the
following attached script 'si.sample.sh.' I have got the following response
from the terminal.

./si.sample.sh: line 23: $RUNDIR/$NAME.$CUTOFF.in: ambiguous redirect
./si.sample.sh: line 52: $NAME.$CUTOFF.in: ambiguous redirect

Please help me to solve this problem.

 With kind regards,

Menberu Mengesha
Department of Physics
Jimma University
Ethiopia
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Re: [Pw_forum] The is an error when run the example.

2015-03-04 Thread Lorenzo Paulatto

On 04/03/15 08:06, 于海林 wrote:
> Dear all,
>
> There is an error when I run the example02. The error message as shown
> below.

Dear 于海林,
it is not a QE error, but a problem with your intel compiler 
installation or configuration.

You probably need to follow the steps explained here:

Or, if your system use modules, to load the appropriate module.

kinds regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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Re: [Pw_forum] Phonon calculation using vdw-DF van der waals's correction

2015-03-04 Thread Prasenjit Ghosh

Dear Emine and others,

I have downloaded the development branch "espresso-ph" to test the phonon
calculations with vdW. Are there any special flags in the phonon input
files which we need to use? Also it seems that "rev-vdW-DF2" is not
available..the only available ones are vdW-DF1 and vdW-DF2 and
vdW-vv10. Am I right?

With regards,

Prasenjit

On 10 February 2015 at 15:55, Emine Kucukbenli  wrote:

> Hi all, I see in svn history that the development branch "espresso-ph" was
> created to implement exactly that and as far as i can see it is in working
> condition. I dont know how much it is aligned with the latest svn trunk
> (last branch update is on revision 9294) but you could give it a try and
> let us know how it works.cheers.emine
>
> On Tue, Feb 10, 2015 at 6:50 AM, Florian Altvater 
> wrote:
>
>>  Dear Debnath,
>> as of last November no vdW corrections are implemented for DFPT phonon
>> calculations (ph.x) yet.
>> (http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html)
>>
>> You could revert to the FD scripts that are shipped with the 5.1 package.
>> (Folder FD in PHonon)
>>
>> Flo
>>
>> PS: If this information is outdated, I would be delighted to hear
>> otherwise :)
>>
>>
>> Am 09.02.2015 um 21:41 schrieb Debnath Talukdar:
>>
>>Dear QE users
>>  Currently I am doing phonon calculation of bilayer germanene using
>> espresso-5.1 phonon package.  When I am use van der waals's effect through
>> exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon
>> mode have imaginary frequencies.
>>
>>  Can anyone please let me know whether phonon with van der Waals
>> functional is implemented or not?
>>
>>  With regards
>>  Debnath Talukdar
>>  IISER Pune
>>
>>
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-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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Re: [Pw_forum] Errors while installing Xcrysden

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[Pw_forum] SCF correction compared to forces is large

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Re: [Pw_forum] Error of running code

Re: [Pw_forum] Error of running code

Re: [Pw_forum] Help, about the phonon calculation of GaN.

Re: [Pw_forum] Error of running code

Re: [Pw_forum] discrepancy in tests

Re: [Pw_forum] FFT - Help

[Pw_forum] Error of running code

Re: [Pw_forum] The is an error when run the example.

Re: [Pw_forum] Phonon calculation using vdw-DF van der waals's correction

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