[Pw_forum] Phonon freqencies

[Uttam Paliwal]

Dear QE users
I am computing phonon frequencies for BeS. I am attaching here the output
file part



 q = (0.0   0.0   0.0 )

 **
 freq (1) =   0.105756 [THz] =   3.527650 [cm-1]
 freq (2) =   0.105756 [THz] =   3.527650 [cm-1]
 freq (3) =   0.105756 [THz] =   3.527650 [cm-1]
 freq (4) =  16.460235 [THz] = 549.054328 [cm-1]
 freq (5) =  16.460235 [THz] = 549.054328 [cm-1]
 freq (6) =  16.460235 [THz] = 549.054328 [cm-1]
 **

 Mode symmetry, T_d (-43m)  point group:

 freq (  1 -  3) =  3.5  [cm-1]   --> T_2  G_15 P_4   I+R
 freq (  4 -  6) =549.1  [cm-1]   --> T_2  G_15 P_4   I+R


**
these are TO (Transverse Optical) or LO (Longitudinal Optical), how to
know. please suggest
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Operating system error: Cannot allocate memory

[Uttam Paliwal]

hi when i run 2*2*2 supercell coantining 64 atom with Ecut=30 ryd
Ecutrho=240.0 then it run smoothly but when i take Ecut=40 ryd
Ecutrho=320.0then
get following message and program terminated.

Operating system error: Cannot allocate memory
Allocation would exceed memory limit

*
Error termination. Backtrace:

Program received signal SIGBUS: Access to an undefined portion of a memory
object.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
*
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Supercell for fcc lattice (ibrav=2)

[Uttam Paliwal]

Hi
How to construct and imply a 2x2x2 supercell for ibrav=2 i.e. cubic fcc
lattice of rock-salt NaCl type structure having space group 225.
also suggest how to get atomic position for it. My single unit cell input
file is as


 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  outdir = '/OUT PUT DIR' ,
  pseudo_dir = '/TEMP' ,
  prefix = 'p' ,

 /
 
   ibrav = 2,
   celldm(1) = 9.07124,
 nat = 2,
ntyp = 2,
 ecutwfc = 60.0 ,
 ecutrho = 500.0 ,
 space_group = 225 ,
 /
 
conv_thr = 1.0d-8 ,
 mixing_mode = 'plain' ,

 /
ATOMIC_SPECIES
   Cd  112.41100  Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
O   16.0  O_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal_sg
   Cd  0.00.00.0
O  0.50.50.5
K_POINTS automatic
  12 12 12   0 0 0
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] bands

[Uttam Paliwal]

this is the ploatband.in file i have run

sibands.dat
-7.0 20
sibands.xmgr
sibands.ps
6.255
1.0 6.255

what does 6.255 and fifth line 1.0 6.255 means ?

On Tue, Jul 11, 2017 at 6:41 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

>
> On 11 Jul 2017, at 13:23, Uttam Paliwal <uttam...@gmail.com> wrote:
>
> Thanks i got it. Now i have small queries
> 1. Is there any dependency between k points used in scf calculation and
> bands calculation. Or we can give k points in bands calculation independent
> of k points used in scf calculations.
>
>
> the k-points used in the scf calculation are needed for sampling the full
> Brillouin zone (so, the uniform grid has to be chosen such as to obtain
> converged results), the k-points used
> in band calculation are completely different, because they are chosen
> along a given path in the Brillouin zone.
>
> 2. Description about plotband.x input.
>
>
> run it interactively, and answer the questions
>
> 2. Can bands.dat.gnu obtained from plotband program be directly read by
> gnuplot program.
>
>
> the format is suitable for programs such as gnuplot
>
> Giovanni
>
>
>
>
> --
>
> 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.fisica.unina.it/~cantele
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] bands

[Uttam Paliwal]

Thanks i got it. Now i have small queries
1. Is there any dependency between k points used in scf calculation and
bands calculation. Or we can give k points in bands calculation independent
of k points used in scf calculations.

2. Description about plotband.x input.

2. Can bands.dat.gnu obtained from plotband program be directly read by
gnuplot program.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] bands

[Uttam Paliwal]

kindly suggest that after pw run in 'bands' calculations what to do to
compute and plot the band structure.

On Tue, Jul 11, 2017 at 2:06 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

>
> On 11 Jul 2017, at 09:06, Uttam Paliwal <uttam...@gmail.com> wrote:
>
> Respected members
> I want to compute band structure for silicon. Is it necessary to run
> "nscf" calculation or i can directly do by running "bands" after scf run
>
> --
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> Please include your affiliation in future messages.
>
> You need to run again pw.x with either calculation=‘bands’ or
> calculation=‘nscf’ to reidiagonalize the Hamiltonian along a specified
> path in the Brillouin zone. Follow Examples/PW/example01
> example01:
> This example shows how to use pw.x to calculate the total energy
> and the band structure of four simple systems: Si, Al, Cu, Ni.
>
> --
>
> 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.fisica.unina.it/~cantele
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] bands

[Uttam Paliwal]

Respected members
I want to compute band structure for silicon. Is it necessary to run "nscf"
calculation or i can directly do by running "bands" after scf run

--
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] atomic position with crystal_sg

[Uttam Paliwal]

hi

I am running the Si example given in PWgui-6.1. When I give space group 227
and atomic position 0 0 0 then Xcrysden is showing Simple FCC structure of
Si while withoutspace group number the original file is showing diamond
structure in xcrysden. Also the calculated energy is different. I am giving
here the input file for crystal_sg. Kindly suggest the corrections to
reproduce the results
i
Silicon
 
 calculation = 'scf' ,
restart_mode = 'from_scratch' ,
  outdir =
'/cygdrive/d/ESPRESSO-6.1/qe-6.1/PWgui-6.1/TMP/' ,
  pseudo_dir = '/cygdrive/d/AA_QE_Si/pseudo Si/' ,
  prefix = 'silicon' ,
 tstress = .true. ,
 tprnfor = .true. ,
 /
 
   ibrav = 2,
   celldm(1) = 10.20,
 nat = 1,
ntyp = 1,
 ecutwfc = 18.0 ,
 ecutrho = 72.0 ,
 space_group = 227 ,
   origin_choice = 2 ,
 /
 
conv_thr = 1.0d-8 ,
 mixing_mode = 'plain' ,
 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Si   28.08600  Si.pbe-rrkj.UPF
ATOMIC_POSITIONS crystal_sg
   Si  0.00.00.00  0  0
K_POINTS
10
   0.125000.125000.12500  1.0
   0.125000.125000.37500  3.0
   0.125000.125000.62500  3.0
   0.125000.125000.87500  3.0
   0.125000.375000.37500  3.0
   0.125000.375000.62500  6.0
   0.125000.375000.87500  6.0
   0.125000.625000.62500  3.0
   0.375000.375000.37500  1.0
   0.375000.375000.62500  3.0
-- 


thanks and regards
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Problem with PWgui-6.0

[Uttam Paliwal]

now i get this error


PWgui: using the system default "tclsh" interpreter

 PWGUI   : /cygdrive/d/qe60/qe-6.0/pwgui-6.0
 GUIB engine : /cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1

couldn't load file "/usr/bin/tk85.dll": No such file or directory
while executing
"load /usr/bin/tk85.dll Tk"
("package ifneeded Tk 8.5.18" script)
invoked from within
"package require Tk   "
(file "/cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1/init.tcl" line
9)
invoked from within
"source /cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1/init.tcl"
("package ifneeded Guib 0.5.1" script)
invoked from within
"package require Guib 0.5"
(file "/cygdrive/d/qe60/qe-6.0/pwgui-6.0/init.tcl" line 5)
invoked from within
"source [file join $env(PWGUI) init.tcl]"
(file "/cygdrive/d/qe60/qe-6.0/pwgui-6.0/pwgui.tcl" line 62)


On Fri, Apr 7, 2017 at 2:56 PM, Matic Poberznik 
wrote:

> Dear Uttam,
>
> > can't find package Itk
> > while executing
> > "package require Itk
>
> the problem is related to the Itk package and there are two possibilties:
>
> 1. You have the Itk 4.0.1 version installed, in this case there are some
> issues, and I suggest you revert to the previous version ( tcl-itk-3.3.2)
>
> 2. You don't have the tcl-itk package in that case please install
> tcl-itk-3.3.2 version.
>
> https://cygwin.com/cgi-bin2/package-cat.cgi?file=x86_64%
> 2Ftcl-itk%2Ftcl-itk-3.3-2=itk
>
> For further information see thread on this forum (from a while ago):
>
> https://www.mail-archive.com/pw_forum@pwscf.org/msg30957.html
>
> Hope this helps.
>
> Best regards,
>
> Matic Poberznik
>
> --
> Matic Poberznik
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Problem with PWgui-6.0

[Uttam Paliwal]

Hi
i am trying to run PWgui-6.0 on cygwin. when i type ./pwgui in pwgui
directory then found following error























*PWgui: using the system default "tclsh" interpreter PWGUI   :
/cygdrive/d/qe60/qe-6.0/pwgui-6.0 GUIB engine :
/cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1can't find package Itk
while executing"package require Itk  "(file
"/cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1/init.tcl" line 11)
invoked from within"source
/cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1/init.tcl"("package
ifneeded Guib 0.5.1" script)invoked from within"package require Guib
0.5"(file "/cygdrive/d/qe60/qe-6.0/pwgui-6.0/init.tcl" line 5)
invoked from within"source [file join $env(PWGUI) init.tcl]"(file
"/cygdrive/d/qe60/qe-6.0/pwgui-6.0/pwgui.tcl" line 62)*


*I have all required packages including Itcl, Itk, Tcl, Tk, Iwidget  etc*

*kindly solve tis*
*-- *
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] example of cnt

[Uttam Paliwal]

thanks

On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> just typing "carbon nanotube position generator” in google I found for
> example:
> http://www.nanotube.msu.edu/tubeASP/
>
> it does not give the unit cell period (c in the example I sent you), but
> it is enough
> to generate two unit cells to guess it.
>
> Giovanni
>
>
> On 27 Jan 2017, at 16:03, Uttam Paliwal <uttam...@gmail.com> wrote:
>
> thanks
>
> Please suggest any tool to generate the atomic position of C atoms
> described in example.
>
>
>
> On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> a CNT is represented, within QE, with the supercell approach, for example
>> you choose a tetragonal cell, with z axis as a periodicity direction and x
>> and y axes where vacuum space is added to
>> the lattice parameter(s) to prevent periodi replicas to interact with
>> each other.
>>
>> The positions of the C atoms for a nanotube of given diameter must be
>> independently generated, I remember there are several scripts/tools
>> available on line.
>>
>> As an example, that should represent a (5,5) CNT (in this case an
>> orthorhombic cell is considered):
>>  
>> calculation='relax'
>> title='C'
>> restart_mode='from_scratch'
>> nstep=100
>> tprnfor=.true.
>> outdir='./tmp'
>> prefix='C'
>> disk_io='default'
>> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>>  /
>>  
>> ibrav=6
>> a=13
>> b=13
>> c=2.4941531628
>> nat=20
>> ntyp=1
>> ecutwfc=30.0
>> ecutrho=180.0
>>  /
>>  
>>  /
>>  
>>  /
>> ATOMIC_SPECIES
>> C 12.011 C.pbe-van_bm.UPF
>> ATOMIC_POSITIONS { Angstrom }
>> C  3.4377467707  .00  .00
>> C  3.1405379467  1.3982575809  0
>> C  1.0623221745  3.2694914673  .00
>> C  -.3593423864  3.4189144339  0
>> C  -2.7811955595  2.0206568529  .00
>> C  -3.3626237555  .7147477439  0
>> C  -2.7811955599  -2.0206568526  .00
>> C  -1.7188733856  -2.9771760345  0
>> C  1.0623221739  -3.2694914676  .00
>> C  2.3003015802  -2.5547437243  0
>> C  2.7811955595  2.0206568526  1.2470765814
>> C  1.7188733853  2.9771760349  1.2470765814
>> C  -1.0623221742  3.2694914676  1.2470765814
>> C  -2.3003015806  2.5547437240  1.2470765814
>> C  -3.4377467707  0  1.2470765814
>> C  -3.1405379470  -1.3982575806  1.2470765814
>> C  -1.0623221745  -3.2694914673  1.2470765814
>> C  .3593423861  -3.4189144339  1.2470765814
>> C  2.7811955592      -2.0206568533  1.2470765814
>> C  3.3626237552  -.7147477443  1.2470765814
>> K_POINTS { automatic }
>> 1  1  21  1  1
>>
>> On 27 Jan 2017, at 15:42, Uttam Paliwal <uttam...@gmail.com> wrote:
>>
>>
>> hi
>> is there any example to compute scf and nscf calculations of any kind of
>> simple Carbon nanotube in QE. If there is any archive then please suggest
>> how to construct a simple CNT in QE.
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)
>> Phone- 7597908441
>> ___
>> 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
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf

Re: [Pw_forum] example of cnt

[Uttam Paliwal]

thanks

Please suggest any tool to generate the atomic position of C atoms
described in example.



On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> a CNT is represented, within QE, with the supercell approach, for example
> you choose a tetragonal cell, with z axis as a periodicity direction and x
> and y axes where vacuum space is added to
> the lattice parameter(s) to prevent periodi replicas to interact with each
> other.
>
> The positions of the C atoms for a nanotube of given diameter must be
> independently generated, I remember there are several scripts/tools
> available on line.
>
> As an example, that should represent a (5,5) CNT (in this case an
> orthorhombic cell is considered):
>  
> calculation='relax'
> title='C'
> restart_mode='from_scratch'
> nstep=100
> tprnfor=.true.
> outdir='./tmp'
> prefix='C'
> disk_io='default'
> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>  /
>  
> ibrav=6
> a=13
> b=13
> c=2.4941531628
> nat=20
> ntyp=1
> ecutwfc=30.0
> ecutrho=180.0
>  /
>  
>  /
>  
>  /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS { Angstrom }
> C  3.4377467707  .00  .00
> C  3.1405379467  1.3982575809  0
> C  1.0623221745  3.2694914673  .00
> C  -.3593423864  3.4189144339  0
> C  -2.7811955595  2.0206568529  .00
> C  -3.3626237555  .7147477439  0
> C  -2.7811955599  -2.0206568526  .00
> C  -1.7188733856  -2.9771760345  0
> C  1.0623221739  -3.2694914676  .00
> C  2.3003015802  -2.5547437243  0
> C  2.7811955595  2.0206568526  1.2470765814
> C  1.7188733853  2.9771760349  1.2470765814
> C  -1.0623221742  3.2694914676  1.2470765814
> C  -2.3003015806  2.5547437240  1.2470765814
> C  -3.4377467707  0  1.2470765814
> C  -3.1405379470  -1.3982575806  1.2470765814
> C  -1.0623221745  -3.2694914673  1.2470765814
> C  .3593423861  -3.4189144339  1.2470765814
> C  2.7811955592  -2.0206568533  1.2470765814
> C  3.3626237552  -.7147477443  1.2470765814
> K_POINTS { automatic }
> 1  1  21  1  1
>
> On 27 Jan 2017, at 15:42, Uttam Paliwal <uttam...@gmail.com> wrote:
>
>
> hi
> is there any example to compute scf and nscf calculations of any kind of
> simple Carbon nanotube in QE. If there is any archive then please suggest
> how to construct a simple CNT in QE.
> --
> Uttam Paliwal
> *Assistant Professor*
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
> ___
> 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
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] example of cnt

[Uttam Paliwal]

hi
is there any example to compute scf and nscf calculations of any kind of
simple Carbon nanotube in QE. If there is any archive then please suggest
how to construct a simple CNT in QE.
-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] floating-point exceptions are signalling: IEEE_DENORMAL

[Uttam Paliwal]

Thanks
So it is not to worry about.

On Jan 9, 2017 5:35 PM, "Matic Poberznik"  wrote:

> Dear Uttam,
>
> >
> >  running the scf calculation...Note: The following floating-point
> > exceptions are signalling: IEEE_DENORMAL
>
> I think the question was already answered here:
>
> http://qe-forge.org/pipermail/pw_forum/2015-November/108481.html
>
> Best regards,
>
> Matic
> --
> Matic Poberznik
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] floating-point exceptions are signalling: IEEE_DENORMAL

[Uttam Paliwal]

Hi
when i run  run_example script form PP example then it runs successfully.
But I find a warning messege . The termial windows show following

$ ./run_example

/cygdrive/d/qe60/qe-6.0/examples/pp/example01 : starting

This example shows how to use pw.x and postprocessing codes to make a
contour plot in the [110] plane of the charge density for Si, and to
plot the band structure of Si.
which: no curl in
(/usr/local/bin:/usr/bin:/cygdrive/c/Windows/system32:/cygdrive/c/Windows:/cygdrive/c/Windows/System32/Wbem:/cygdrive/c/Windows/System32/WindowsPowerShell/v1.0:/cygdrive/d/qe60/qe-6.0/PWgui-6.0:/cygdrive/d/xcrysden-1.5.53-cygwin:/usr/lib/lapack)

  executables directory: /cygdrive/d/qe60/qe-6.0/bin
  pseudo directory:  /cygdrive/d/qe60/qe-6.0/pseudo
  temporary directory:   /cygdrive/d/qe60/qe-6.0/tempdir
  checking that needed directories and files exist...
gnuplot not in PATH
Results will not be plotted
 done

running pw.x as: /cygdrive/d/qe60/qe-6.0/bin/pw.x  -nk 1 -nd 1 -nb
1 -nt 1
  running pp.x as: /cygdrive/d/qe60/qe-6.0/bin/pp.x  -nk 1 -nd 1
-nb 1 -nt 1
  running plotrho.x as:  /cygdrive/d/qe60/qe-6.0/bin/plotrho.x
  running bands.x as:  /cygdrive/d/qe60/qe-6.0/bin/bands.x  -nk 1 -nd 1
-nb 1 -nt 1
  running plotband.x as: /cygdrive/d/qe60/qe-6.0/bin/plotband.x

 running the scf calculation...Note: The following floating-point
exceptions are signalling: IEEE_DENORMAL
 done
  running pp.x to do a 2-d plot of the charge density... done
  running plotrho.x to generate rho.ps... done

  running pp.x to do another 2-d plot of the charge density... done
  running the band-structure calculation for Si...Note: The following
floating-point exceptions are signalling: IEEE_DENORMAL
 done
  running the post-processing for band structure... done
  running plotband.x to generate sibands.ps... done

  cleaning /cygdrive/d/qe60/qe-6.0/tempdir...
/cygdrive/d/qe60/qe-6.0/examples/pp/example01: done



kindly provide suggestion




--
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Pwgui for gw

[Uttam Paliwal]

Hi
Can pwgui6.0 be used for general calculations. If yes then please guide.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Crystal space group

[Uttam Paliwal]

Hi
 how to provide crustal space group number (eg 216 for zinc blende type)
instead of *ibrav* lebel.
--
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden

[Uttam Paliwal]

MANY MANY THANKS
NOW IT IS WORKING



On Fri, Nov 18, 2016 at 12:37 PM, Uttam Paliwal <uttam...@gmail.com> wrote:

> the error message is
>
> couldn't execute "xcrysden": no such file or directory
> couldn't execute "xcrysden": no such file or directory
> while executing
> "exec xcrysden --pwi $tmpFile &"
> (procedure "::pwscf::view::structByXcrysden" line 71)
> invoked from within
> "::pwscf::view::structByXcrysden ::gUI0"
> invoked from within
> ".gui0.shellchildsite.menubar.menubar.view.menu invoke active"
> ("uplevel" body line 1)
> invoked from within
> "uplevel #0 [list $w invoke active]"
> (procedure "tk::MenuInvoke" line 50)
> invoked from within
> "tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.view.menu 1"
> (command bound to event)
>
>
> KINDLY HELP
>
> On Thu, Nov 17, 2016 at 5:21 PM, Tone Kokalj <tone.kok...@ijs.si> wrote:
>
>> On Thu, 2016-11-17 at 15:47 +0530, Uttam Paliwal wrote:
>> > Kindly forget previous mail
>> > Now it is active but when i click
>> > " structure with xcrysden" then following error message displayed
>> > Exec couldn't find xcrysden : no such file or directory
>>
>> According to this error it seems that you do not have xcrysden on the
>> PATH and in addition that you have XCRYSDEN_TOPDIR variable defined,
>> but pointing to a wrong directory (perhaps to an old no-more-existing
>> version of xcrysden). Try this:
>>
>> unset XCRYSDEN_TOPDIR
>> pwgui
>>
>>
>> Is now the "View-->Structure with XCrySDen" menu active? If not then
>> the above is very likely the problem.
>>
>> Best regards, Tone
>> --
>> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>>
>> > Please help
>> >
>> > On Nov 17, 2016 12:44 PM, "Uttam Paliwal" <uttam...@gmail.com> wrote:
>> > > sorry it didn't work
>> > >
>> > > On Wed, Nov 16, 2016 at 5:35 PM, Matic Poberznik <matic.poberznik@g
>> > > mail.com> wrote:
>> > > > I'm sorry I made a slight error in the previous email, the path
>> > > > should
>> > > > point to the xcrysden shell script (which is used to run
>> > > > xcrysden).
>> > > > Simply add the directory where the ./xcrysden command works to
>> > > > the $PATH
>> > > > variable and it should work.
>> > > >
>> > > > Best regards,
>> > > >
>> > > > Matic
>> > > > --
>> > > > Matic Poberznik
>> > > > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>> > > >
>> > > > > I' assuming you have to be in the xcrysden binary directory for
>> > > > that to
>> > > > > work;
>> > > > >
>> > > > > so if you have not done so already I suggest you add the path
>> > > > to
>> > > > > xcrysden installation folder where you have to add xcrysden to
>> > > > the $PATH
>> > > > > variable in .bashrc. This file is located in your home
>> > > > directory, open
>> > > > > it with an editor and add the line:
>> > > > >
>> > > > > export PATH=/path/to/xcrysden/bin/:$PATH
>> > > > >
>> > > > > Where /path/to/xcrysden/bin/ is the full path to the folder
>> > > > where you
>> > > > > have the xcrysden binary. When you finish editing type
>> > > > >
>> > > > > source ~/.bashrc
>> > > > >
>> > > > > in the terminal to implement the changes. If it works you
>> > > > should be able
>> > > > > to run xcrysden by simply typing:
>> > > > >
>> > > > > xcrysden
>> > > > >
>> > > > > in any directory and PWgui should be able to find it.
>> > > > > I hope this helps,
>> > > > >
>> > > > > Best regards,
>> > > > >
>> > > > > Matic
>> > > > >
>> > > >
>> > > >
>> > > >
>> > > > ___
>> > > > Pw_forum mailing list
>> > > > Pw_forum@pwscf.org
>> > > > http://pwscf.org/mailman/listinfo/pw_forum
>> > > >
>> > >
>> > >
>> > >
>> > > ___
>> > > Pw_forum mailing list
>> > > Pw_forum@pwscf.org
>> > > http://pwscf.org/mailman/listinfo/pw_forum
>> > >
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Uttam Paliwal
> *Assistant Professor*
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden

[Uttam Paliwal]

the error message is

couldn't execute "xcrysden": no such file or directory
couldn't execute "xcrysden": no such file or directory
while executing
"exec xcrysden --pwi $tmpFile &"
(procedure "::pwscf::view::structByXcrysden" line 71)
invoked from within
"::pwscf::view::structByXcrysden ::gUI0"
invoked from within
".gui0.shellchildsite.menubar.menubar.view.menu invoke active"
("uplevel" body line 1)
invoked from within
"uplevel #0 [list $w invoke active]"
(procedure "tk::MenuInvoke" line 50)
invoked from within
"tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.view.menu 1"
(command bound to event)


KINDLY HELP

On Thu, Nov 17, 2016 at 5:21 PM, Tone Kokalj <tone.kok...@ijs.si> wrote:

> On Thu, 2016-11-17 at 15:47 +0530, Uttam Paliwal wrote:
> > Kindly forget previous mail
> > Now it is active but when i click
> > " structure with xcrysden" then following error message displayed
> > Exec couldn't find xcrysden : no such file or directory
>
> According to this error it seems that you do not have xcrysden on the
> PATH and in addition that you have XCRYSDEN_TOPDIR variable defined,
> but pointing to a wrong directory (perhaps to an old no-more-existing
> version of xcrysden). Try this:
>
> unset XCRYSDEN_TOPDIR
> pwgui
>
>
> Is now the "View-->Structure with XCrySDen" menu active? If not then
> the above is very likely the problem.
>
> Best regards, Tone
> --
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
> > Please help
> >
> > On Nov 17, 2016 12:44 PM, "Uttam Paliwal" <uttam...@gmail.com> wrote:
> > > sorry it didn't work
> > >
> > > On Wed, Nov 16, 2016 at 5:35 PM, Matic Poberznik <matic.poberznik@g
> > > mail.com> wrote:
> > > > I'm sorry I made a slight error in the previous email, the path
> > > > should
> > > > point to the xcrysden shell script (which is used to run
> > > > xcrysden).
> > > > Simply add the directory where the ./xcrysden command works to
> > > > the $PATH
> > > > variable and it should work.
> > > >
> > > > Best regards,
> > > >
> > > > Matic
> > > > --
> > > > Matic Poberznik
> > > > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> > > >
> > > > > I' assuming you have to be in the xcrysden binary directory for
> > > > that to
> > > > > work;
> > > > >
> > > > > so if you have not done so already I suggest you add the path
> > > > to
> > > > > xcrysden installation folder where you have to add xcrysden to
> > > > the $PATH
> > > > > variable in .bashrc. This file is located in your home
> > > > directory, open
> > > > > it with an editor and add the line:
> > > > >
> > > > > export PATH=/path/to/xcrysden/bin/:$PATH
> > > > >
> > > > > Where /path/to/xcrysden/bin/ is the full path to the folder
> > > > where you
> > > > > have the xcrysden binary. When you finish editing type
> > > > >
> > > > > source ~/.bashrc
> > > > >
> > > > > in the terminal to implement the changes. If it works you
> > > > should be able
> > > > > to run xcrysden by simply typing:
> > > > >
> > > > > xcrysden
> > > > >
> > > > > in any directory and PWgui should be able to find it.
> > > > > I hope this helps,
> > > > >
> > > > > Best regards,
> > > > >
> > > > > Matic
> > > > >
> > > >
> > > >
> > > >
> > > > ___
> > > > Pw_forum mailing list
> > > > Pw_forum@pwscf.org
> > > > http://pwscf.org/mailman/listinfo/pw_forum
> > > >
> > >
> > >
> > >
> > > ___
> > > Pw_forum mailing list
> > > Pw_forum@pwscf.org
> > > http://pwscf.org/mailman/listinfo/pw_forum
> > >
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden

[Uttam Paliwal]

Kindly forget previous mail

Now it is active but when i click
" structure with xcrysden" then following error message displayed
Exec couldn't find xcrysden : no such file or directory

Please help

On Nov 17, 2016 12:44 PM, "Uttam Paliwal" <uttam...@gmail.com> wrote:

> sorry it didn't work
>
> On Wed, Nov 16, 2016 at 5:35 PM, Matic Poberznik <
> matic.poberz...@gmail.com> wrote:
>
>> I'm sorry I made a slight error in the previous email, the path should
>> point to the xcrysden shell script (which is used to run xcrysden).
>> Simply add the directory where the ./xcrysden command works to the $PATH
>> variable and it should work.
>>
>> Best regards,
>>
>> Matic
>> --
>> Matic Poberznik
>> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>>
>> > I' assuming you have to be in the xcrysden binary directory for that to
>> > work;
>> >
>> > so if you have not done so already I suggest you add the path to
>> > xcrysden installation folder where you have to add xcrysden to the $PATH
>> > variable in .bashrc. This file is located in your home directory, open
>> > it with an editor and add the line:
>> >
>> > export PATH=/path/to/xcrysden/bin/:$PATH
>> >
>> > Where /path/to/xcrysden/bin/ is the full path to the folder where you
>> > have the xcrysden binary. When you finish editing type
>> >
>> > source ~/.bashrc
>> >
>> > in the terminal to implement the changes. If it works you should be able
>> > to run xcrysden by simply typing:
>> >
>> > xcrysden
>> >
>> > in any directory and PWgui should be able to find it.
>> > I hope this helps,
>> >
>> > Best regards,
>> >
>> > Matic
>> >
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Uttam Paliwal
> *Assistant Professor*
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden

[Uttam Paliwal]

sorry it didn't work

On Wed, Nov 16, 2016 at 5:35 PM, Matic Poberznik <matic.poberz...@gmail.com>
wrote:

> I'm sorry I made a slight error in the previous email, the path should
> point to the xcrysden shell script (which is used to run xcrysden).
> Simply add the directory where the ./xcrysden command works to the $PATH
> variable and it should work.
>
> Best regards,
>
> Matic
> --
> Matic Poberznik
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>
> > I' assuming you have to be in the xcrysden binary directory for that to
> > work;
> >
> > so if you have not done so already I suggest you add the path to
> > xcrysden installation folder where you have to add xcrysden to the $PATH
> > variable in .bashrc. This file is located in your home directory, open
> > it with an editor and add the line:
> >
> > export PATH=/path/to/xcrysden/bin/:$PATH
> >
> > Where /path/to/xcrysden/bin/ is the full path to the folder where you
> > have the xcrysden binary. When you finish editing type
> >
> > source ~/.bashrc
> >
> > in the terminal to implement the changes. If it works you should be able
> > to run xcrysden by simply typing:
> >
> > xcrysden
> >
> > in any directory and PWgui should be able to find it.
> > I hope this helps,
> >
> > Best regards,
> >
> > Matic
> >
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden

[Uttam Paliwal]

Yes it is running by terminal using
./xcrysden commond.

On Nov 16, 2016 3:39 PM, "Matic Poberznik" 
wrote:

> Dear Uttam,
>
> > Hi
> > I have installed espresso 6.0 on cygwin (windows8.1). PWGUI6.0 is
> > working fine but not unable to  launch xcrysden through pwgui. This
> > option is inactive i.e. faded.
> > Kindly help
>
> Are you sure you have xcrysden installed and it works when you try to
> run it from the terminal?
>
> Best regards,
>
> Matic
> --
> Matic Poberznik
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Xcrysden

[Uttam Paliwal]

Hi
I have installed espresso 6.0 on cygwin (windows8.1). PWGUI6.0 is working
fine but not unable to  launch xcrysden through pwgui. This option is
inactive i.e. faded.
Kindly help
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] compilation error

[Uttam Paliwal]

kindly tell how to fix it if you have any idea

On Thu, Sep 22, 2016 at 2:31 PM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> This is again related not to QE but to your software configuration
> Paolo
>
> Il 22/set/2016 10:34 AM, "Uttam Paliwal" <uttam...@gmail.com> ha scritto:
>
>> thanks i get rid of it
>> now a new error occuring when i run ./pwgui script then it says
>>
>>
>> ==
>>   This is PWgui version: svn
>>  --
>>
>>
>>  PWgui: using the system default "tclsh" interpreter
>>
>>  PWGUI   : /cygdrive/f/espresso-6.0-beta/gui/pwgui
>>  GUIB engine : /cygdrive/f/espresso-6.0-beta/gui/pwgui/lib/Guib-0.5.1
>>
>> *no display name and no $DISPLAY environment variable*
>> while executing
>> "load /usr/lib/tk8.5/../../bin/libtk8.5.dll Tk"
>> ("package ifneeded Tk 8.5.11" script)
>> invoked from within
>> "package require Tk   "
>> (file "/cygdrive/f/espresso-6.0-beta/gui/pwgui/lib/Guib-0.5.1/init.tcl"
>> line 9)
>> invoked from within
>> "source /cygdrive/f/espresso-6.0-beta/gui/pwgui/lib/Guib-0.5.1/init.tcl"
>> ("package ifneeded Guib 0.5.1" script)
>> invoked from within
>> "package require Guib 0.5"
>> (file "/cygdrive/f/espresso-6.0-beta/gui/pwgui/init.tcl" line 5)
>> invoked from within
>> "source [file join $env(PWGUI) init.tcl]"
>>     (file "/cygdrive/f/espresso-6.0-beta/gui/pwgui/pwgui.tcl" line 62)
>>
>>
>>
>> kindly help
>>
>>
>>
>> On Wed, Sep 21, 2016 at 11:58 AM, Paolo Giannozzi <p.gianno...@gmail.com>
>> wrote:
>>
>>> It looks like a problem of your mpif90 compiler, not of QE
>>>
>>> Paolo
>>>
>>> On Wed, Sep 21, 2016 at 8:21 AM, Uttam Paliwal <uttam...@gmail.com>
>>> wrote:
>>>
>>>>
>>>> i i  am trying to compile espresso -6.0 beta on windows 7 through
>>>> cygwin. the ./configure script completed successfully. but when i run make
>>>> all then found following error
>>>>
>>>> make[3]: Entering directory '/cygdrive/f/espresso-6.0-beta
>>>> /S3DE/iotk/src'
>>>> make[3]: Nothing to be done for 'loclib_only'.
>>>> make[3]: Leaving directory '/cygdrive/f/espresso-6.0-beta
>>>> /S3DE/iotk/src'
>>>> mpif90 -g -pthread -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a
>>>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>>>> cannot find -lmpi_usempif08
>>>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>>>> cannot find -lmpi_usempi_ignore_tkr
>>>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>>>> cannot find -lmpi_mpifh
>>>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>>>> cannot find -lmpi
>>>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>>>> cannot find -lopen-rte
>>>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>>>> cannot find -lopen-pal
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> *collect2: error: ld returned 1 exit statusmake[2]: *** [Makefile:204:
>>>> iotk_print_kinds.x] Error 1make[2]: Leaving directory
>>>> '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'make[1]: ***
>>>> [extlibs_makefile:56: libiotk] Error 2make[1]: Leaving directory
>>>> '/cygdrive/f/espresso-6.0-beta/install'make: *** [Makefile:182: libiotk]
>>>> Error 2*
>>>>
>>>> *kindly suggest solution*
>>>>
>>>> --
>>>> Uttam Paliwal
>>>> *Assistant Professor*
>>>> Department of Physics
>>>> J.N.V. University
>>>> Jodhpur (India)
>>>> Phone- 7597908441
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)
>> Phone- 7597908441
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] compilation error

[Uttam Paliwal]

thanks i get rid of it
now a new error occuring when i run ./pwgui script then it says


==
  This is PWgui version: svn
 --


 PWgui: using the system default "tclsh" interpreter

 PWGUI   : /cygdrive/f/espresso-6.0-beta/gui/pwgui
 GUIB engine : /cygdrive/f/espresso-6.0-beta/gui/pwgui/lib/Guib-0.5.1

*no display name and no $DISPLAY environment variable*
while executing
"load /usr/lib/tk8.5/../../bin/libtk8.5.dll Tk"
("package ifneeded Tk 8.5.11" script)
invoked from within
"package require Tk   "
(file "/cygdrive/f/espresso-6.0-beta/gui/pwgui/lib/Guib-0.5.1/init.tcl"
line 9)
invoked from within
"source /cygdrive/f/espresso-6.0-beta/gui/pwgui/lib/Guib-0.5.1/init.tcl"
("package ifneeded Guib 0.5.1" script)
invoked from within
"package require Guib 0.5"
(file "/cygdrive/f/espresso-6.0-beta/gui/pwgui/init.tcl" line 5)
invoked from within
"source [file join $env(PWGUI) init.tcl]"
(file "/cygdrive/f/espresso-6.0-beta/gui/pwgui/pwgui.tcl" line 62)



kindly help



On Wed, Sep 21, 2016 at 11:58 AM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> It looks like a problem of your mpif90 compiler, not of QE
>
> Paolo
>
> On Wed, Sep 21, 2016 at 8:21 AM, Uttam Paliwal <uttam...@gmail.com> wrote:
>
>>
>> i i  am trying to compile espresso -6.0 beta on windows 7 through cygwin.
>> the ./configure script completed successfully. but when i run make all then
>> found following error
>>
>> make[3]: Entering directory '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'
>> make[3]: Nothing to be done for 'loclib_only'.
>> make[3]: Leaving directory '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'
>> mpif90 -g -pthread -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a
>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>> cannot find -lmpi_usempif08
>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>> cannot find -lmpi_usempi_ignore_tkr
>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>> cannot find -lmpi_mpifh
>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>> cannot find -lmpi
>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>> cannot find -lopen-rte
>> /usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld:
>> cannot find -lopen-pal
>>
>>
>>
>>
>>
>>
>>
>> *collect2: error: ld returned 1 exit statusmake[2]: *** [Makefile:204:
>> iotk_print_kinds.x] Error 1make[2]: Leaving directory
>> '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'make[1]: ***
>> [extlibs_makefile:56: libiotk] Error 2make[1]: Leaving directory
>> '/cygdrive/f/espresso-6.0-beta/install'make: *** [Makefile:182: libiotk]
>> Error 2*
>>
>> *kindly suggest solution*
>>
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)
>> Phone- 7597908441
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] compilation error

[Uttam Paliwal]

i i  am trying to compile espresso -6.0 beta on windows 7 through cygwin.
the ./configure script completed successfully. but when i run make all then
found following error

make[3]: Entering directory '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'
make[3]: Nothing to be done for 'loclib_only'.
make[3]: Leaving directory '/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'
mpif90 -g -pthread -o iotk_print_kinds.x iotk_print_kinds.o libiotk.a
/usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld: cannot
find -lmpi_usempif08
/usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld: cannot
find -lmpi_usempi_ignore_tkr
/usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld: cannot
find -lmpi_mpifh
/usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld: cannot
find -lmpi
/usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld: cannot
find -lopen-rte
/usr/lib/gcc/i686-pc-cygwin/5.4.0/../../../../i686-pc-cygwin/bin/ld: cannot
find -lopen-pal







*collect2: error: ld returned 1 exit statusmake[2]: *** [Makefile:204:
iotk_print_kinds.x] Error 1make[2]: Leaving directory
'/cygdrive/f/espresso-6.0-beta/S3DE/iotk/src'make[1]: ***
[extlibs_makefile:56: libiotk] Error 2make[1]: Leaving directory
'/cygdrive/f/espresso-6.0-beta/install'make: *** [Makefile:182: libiotk]
Error 2*

*kindly suggest solution*

-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum