Re: [Wien] Installation problem

[Rajneesh Chaurasiya]

Dear Sir,

I choose the compiler (gfortran compiler+openblas) and then compiler and
linker options (R_LIB) i used -lopenblas -llapack -lpthread. but still
found the similar error as previous one.
i don't have system admin but also i don't have root password of cluster.

4.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
-ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -lopenblas -llapack
-lpthread
/usr/bin/ld: cannot find -llapack
collect2: ld returned 1 exit status
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory
`/home/IITJHOME/faculty/phy/ambeshst/software/Wien2k/SRC_lapw0'
make: *** [seq] Error 2
make: Warning: File `Makefile' has modification time 1e+05 s in the future
make: *** No rule to make target `complex'.  Stop.
Copying programs
WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory

done.

Compile time errors (if any) were:
make[1]: *** [lapw0] Error 1
make: *** [seq] Error 2
grep: No match.
grep: No match.


On Tue, Oct 3, 2017 at 11:16 AM, Rajneesh Chaurasiya 
wrote:

> Dear Sir,
>
> After your suggestion, error looks like
> While, i alreday installed the lapack in cluster.
>
> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -llack_lapw
> -lblas_lapw -llapack_lapw -lblas_lapw
> /usr/bin/ld: cannot find -llack_lapw
> collect2: ld returned 1 exit status
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/am
> beshst/software/Wien2k/SRC_lapw0'
> make: *** [seq] Error 2
> make: Warning: File `Makefile' has modification time 1e+05 s in the future
> make: *** No rule to make target `complex'.  Stop.
> Copying programs
> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
> directory
>
> done.
>
> Compile time errors (if any) were:
> make[1]: *** [lapw0] Error 1
> make: *** [seq] Error 2
> grep: No match.
> grep: No match.
>
>
> Check file   compile.msg   in the corresponding SRC_* directory for the
> compilation log and more info on any compilation problem.
>
>
>
> On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya  > wrote:
>
>> Dear Wien2k users,
>>
>> I am installing Wien2k 17.1 in cluster using gfortran compiler and when i
>> did the ./siteconfig_lapw but i already installed the lapack and blas.
>>
>> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
>> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
>> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
>> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
>> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
>> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
>> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
>> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
>> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
>> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
>> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
>> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
>> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
>> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpb

Re: [Wien] Installation problem

[Rajneesh Chaurasiya]

Dear Sir,

After your suggestion, error looks like
While, i alreday installed the lapack in cluster.

gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
-ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  -llack_lapw
-lblas_lapw -llapack_lapw -lblas_lapw
/usr/bin/ld: cannot find -llack_lapw
collect2: ld returned 1 exit status
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory `/home/IITJHOME/faculty/phy/
ambeshst/software/Wien2k/SRC_lapw0'
make: *** [seq] Error 2
make: Warning: File `Makefile' has modification time 1e+05 s in the future
make: *** No rule to make target `complex'.  Stop.
Copying programs
WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory

done.

Compile time errors (if any) were:
make[1]: *** [lapw0] Error 1
make: *** [seq] Error 2
grep: No match.
grep: No match.


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.



On Mon, Oct 2, 2017 at 6:29 PM, Rajneesh Chaurasiya 
wrote:

> Dear Wien2k users,
>
> I am installing Wien2k 17.1 in cluster using gfortran compiler and when i
> did the ./siteconfig_lapw but i already installed the lapack and blas.
>
> gfortran -o ./lapw0 cputim.o modules.o  W2kinit.o fft_modules.o
> reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o cap.o
> charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
> cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
> dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o
> exch.o exch17.o fftpack_helpers.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o
> gbass.o gbj.o gcor.o gea.o geaex.o  getff1.o getfft.o gpoint.o gpointm.o
> grans.o gtfnam.o hcthc.o hcthx.o hjs.o htbs.o id_func_get.o ifflim.o
> inputpars.o kcis.o lapw0.o latgen.o lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o
> multfc.o multsu.o mvsx.o optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o
> pbex.o poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
> rean1.o rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o scanc.o
> scanx.o setff0.o setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o
> sevali.o sevalin.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o
> sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o SymmRot.o
> th1.o th2.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxc15.o vxc16.o vxc17.o
> vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o
> workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
> -ffree-form -O2 -ffree-line-length-none   -L../SRC_lib  llapack_lapw
> -lblas_lapw -llapack_lapw -lblas_lapw
> gfortran: llapack_lapw: No such file or directory
> make[1]: *** [lapw0] Error 1
> make[1]: Leaving directory `/home/IITJHOME/faculty/phy/
> ambeshst/software/Wien2k/SRC_lapw0'
> make: *** [seq] Error 2
> make: Warning: File `Makefile' has modification time 1e+05 s in the future
> make: *** No rule to make target `complex'.  Stop.
> Copying programs
> WARNING: no executable found in SRC_lapw0. Check compile.msg in this
> directory
>
> done.
>
> Compile time errors (if any) were:
> SRC_aim/compile.msg:make[1]: *** [aim] Error 1
> SRC_aim/compile.msg:make: *** [real] Error 2
> SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
> SRC_aim/compile.msg:make: *** [complex] Error 2
> SRC_dipan/compile.msg:make: *** [dipan] Error 1
> SRC_dstart/compile.msg:make[1]: *** [dstart] Error 1
> SRC_dstart/compile.msg:make: *** [seq] Error 2
> SRC_filtvec/compile.msg:make[1]: *** [filtvec] Error 1
> SRC_filtvec/compile.msg:make: *** [real] Error 2
> SRC_f

[Wien] Installation problem

[Rajneesh Chaurasiya]

ile.msg:make: *** [real] Error 2
SRC_vecpratt/compile.msg:make[1]: *** [vecprattc] Error 1
SRC_vecpratt/compile.msg:make: *** [complex] Error 2
SRC_w2w/compile.msg:Error: Ambiguous interfaces 'realloc_a_p3' and
'realloc_a_d3' in generic interface 'realloc' at (1)
SRC_w2w/compile.msg:make: *** [lib/util_w2w.o] Error 1
SRC_w2w/compile.msg:Error: Ambiguous interfaces 'realloc_a_p3' and
'realloc_a_d3' in generic interface 'realloc' at (1)
SRC_w2w/compile.msg:make: *** [lib/util_w2w.o] Error 1
SRC_wplot/compile.msg:Error: Ambiguous interfaces 'realloc_a_p3' and
'realloc_a_d3' in generic interface 'realloc' at (1)
SRC_wplot/compile.msg:make[1]: *** [lib/util_w2w.o] Error 1
SRC_wplot/compile.msg:make: *** [../SRC_w2w/lib/util_w2w.o] Error 2
SRC_wplot/compile.msg:Error: Ambiguous interfaces 'realloc_a_p3' and
'realloc_a_d3' in generic interface 'realloc' at (1)
SRC_wplot/compile.msg:make[1]: *** [lib/util_w2w.o] Error 1
SRC_wplot/compile.msg:make: *** [../SRC_w2w/lib/util_w2w.o] Error 2
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [ncmsymmetry] Error 1

Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.


-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] overflow on array size calculation

[Rajneesh Chaurasiya]

Dear Wien2k users,

I have upgraded wien2k version from 13 to 16 successfully but when i do the
A2BBO6 (double perovskite) calculation then during the execution of scf
error looks like

forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
lapw2  0051BD2A  Unknown   Unknown  Unknown
lapw2  0051A8A5  Unknown   Unknown  Unknown
lapw2  004C93C6  Unknown   Unknown  Unknown
lapw2  0047BB96  Unknown   Unknown  Unknown
lapw2  004AD22A  Unknown   Unknown  Unknown
lapw2  00431A4F  fourir_   112
fourir_tmp_.F
lapw2  0045996C  MAIN__747
lapw2_tmp_.F
lapw2  004040AC  Unknown   Unknown  Unknown
libc.so.6  003B5641D9F4  Unknown   Unknown  Unknown
lapw2  00403FB9  Unknown   Unknown  Unknown


While i used maximum 20 nodes, each nodes has 12 processor. So i think
there is no issue of memory and also tried complex calculation but similar
error occurred.
RMT value of each atoms is looking fine.

I have run same calculation in the past using 13 version there was no error
but in wien2k 16 it gives error.


So can you suggest me where will be a possible error.


-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] negative fermi energy

[Rajneesh Chaurasiya]

Dear Sir,

I have optimized monolayer structure of HgS using LDA method and computed
electronic band structure, which shows the metallic character but i found
negative value of Fermi energy.

So what is the meaning of negative Fermi energy?

Thank you

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [Wien] Electric field induced electronic properties

[Rajneesh Chaurasiya]

Dear Sir,

I want to compute the electronic properties of monolayer means how the band
gap of monolayer are changes with the applied electric field. link of
reference paper also attached in the previous mail.

Thank you..

On Mon, Feb 20, 2017 at 9:50 AM, Rajneesh Chaurasiya 
wrote:

> Dear Wien2k users,
>
> I want to compute the electric filed induced electric properties of
> monolayer, so any one can help...how to apply electric field in wienk?
>
> I read one paper (http://pubs.rsc.org/en/content/articlepdf/2016/ra/
> c6ra07415d) that is based on the VASP. So is it possible in the wien2k
> code?
>
> if its possible, then how to compute please tell me little bit about it..
>
> thank you
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] Electric field induced electronic properties

[Rajneesh Chaurasiya]

Dear Wien2k users,

I want to compute the electric filed induced electric properties of
monolayer, so any one can help...how to apply electric field in wienk?

I read one paper (
http://pubs.rsc.org/en/content/articlepdf/2016/ra/c6ra07415d) that is based
on the VASP. So is it possible in the wien2k code?

if its possible, then how to compute please tell me little bit about it..

thank you

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] Wien2k_16.1

[Rajneesh Chaurasiya]

Dear Wien2k users,
 I have optimized one perovskite based material in the past using wien2k_13
version and also computed properties but when i ran the same case.struct
file using wien2k_16.1 version under the same environment then it gives
error like

LAPW0 END
 LAPW1 END
forrtl: severe (39): error during read, unit 10, file
/home/IITJHOME/ambeshst/WIEN2k/GGA.vector
Image  PCRoutineLine
Source
lapw2c 0051C01A  Unknown   Unknown  Unknown
lapw2c 0051AB95  Unknown   Unknown  Unknown
lapw2c 004C96B6  Unknown   Unknown  Unknown
lapw2c 0047BE86  Unknown   Unknown  Unknown
lapw2c 0047B5F9  Unknown   Unknown  Unknown
lapw2c 0049FBF4  Unknown   Unknown  Unknown
lapw2c 00466C74  read_vec_ 164
read_vec_tmp_.F
lapw2c 00440443  l2main_   661
l2main_tmp_.F
lapw2c 004598DF  MAIN__716
lapw2_tmp_.F
lapw2c 004040AC  Unknown   Unknown  Unknown
libc.so.6  00344221D9C4  Unknown   Unknown  Unknown
lapw2c 00403FB9  Unknown   Unknown  Unknown


Can you suggest me a possible reason behind it.

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] FOURIR2 - Error

[Rajneesh Chaurasiya]

Dear Wien2k users,

I want to minimization the atomic position of oxide based material, in
which, i follow the procedure like
init_lapw
run_lapw -fc 1

then in the force conversion criteria, it gives the error like (i am using
Wien2k 16.1 version)





*ec cc and fc_conv 1 1 0in cycle 6ETEST: .070052345000   CTEST:
.948497 LAPW0 END LAPW1 ENDFOURIR2 - Error*

please suggest me the possible reason...
-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] wien2k

[Rajneesh Chaurasiya]

Dear Wien2k user,

can any one tell me, how to check that wien2k is installed properly or
not...because when i am trying reproduce data of published paper then it
gives QTLB -error, segmentation fault error, Cannot allocate array -
overflow on array size and many more..
what will be the possible cases for these error ...while i am using the
same lattice parameter, RMT and other input parameter mention in the
published paper..

one more doubt related to the properties one author has been published
the paper one particular material and reported band gap value of 1.2eV but
i found 1eV while i am using the same input parameter reported in published
paper..

these all above papers used wien2k code to compute the properties...


What will be the possible reason?

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] UNPHYSICAL RMT of atom

[Rajneesh Chaurasiya]

Dear Wien2k user,

I want to compute the electronic properties of TiO2 anatase phase so in
this order, i used the structural parameters
a=b=3.7A and c=9.7A
after doing the process of rmt reduction i found the rmt vales are
Ti=1.38
O=1.24
sum of NN distance is 2.63647 which is close to sum of rmt value.
i also searched in your mailing but same problem found by some other users
but i could not find the proper solution.

I have seen the .struct file in VESTA which is looking fine as per my
knowledge.

So please suggest me where i did wrong in calculation.


-
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] mBJcalculation

[Rajneesh Chaurasiya]

Dear All,
I want to optimize the double perovskite (A2BB'O6) system. So i used the
GGA exchange correlation function and its optimized well and also calculate
the properties. Since all we know that GGA generally underestimate the band
gap value for semiconductor so i used Mbj exchange correlation to run the
scf file again under the same standard parameter such as RKmax=7, Lmax=10,
E parameter=0.3 and follow the above process gives below
init_mbj_lapw
run_lapw -i 1 -NI
save_lapw pbe
edit the file case.inm
run_lapw -i 100

after running few iteration its gives the QTL-B error

if some one have answer of this question please let me know..

Thank you all


-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] L2main - QTL-B Error

[Rajneesh Chaurasiya]

Dear Wien2k User,

I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1,
and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave
the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed
the E parameter from 0.3 to 1.1 and also the RKmax value varied from 7 to 6
but i could not initialize. so please give me idea why *L2main - QTL-B
Error *is occuring by increasing the number of Kpoints how we can resolve
this problem.
-- 
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Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] x optic error

[Rajneesh Chaurasiya]

Dear all,

I have initialize and also optimize the structure file of Cu2ZnSnS4 using
the 64k point and further we have computed the Density of states using
1000k point but when we are computing the optical properties then it give
the error like

forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLineSource

opticc 004E123A  Unknown   Unknown  Unknown
opticc 004DFDB5  Unknown   Unknown  Unknown
opticc 00491D26  Unknown   Unknown  Unknown
opticc 00457215  Unknown   Unknown  Unknown
opticc 0047AA3A  Unknown   Unknown  Unknown
opticc 0042617A  planew_86
 planew_tmp.f
opticc 004380FC  mom_mat_  588
 sph-UP_tmp.f
opticc 0042064D  MAIN__453  opmain.f
opticc 0040337C  Unknown   Unknown  Unknown
libc.so.6  003ED421D994  Unknown   Unknown  Unknown
opticc 00403289  Unknown   Unknown  Unknown

this error is occurs when i give the command x optic. in this calculation
we have used 12 core and 144 processor.

the procedure which i follow for optical properties is
x kgen
x lapw1
x lapw2 -fermi
x optic

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [Wien] volume optimization

[Rajneesh Chaurasiya]

Dear All,

My system is face centered cubic Fm-3m and .ps attached through this mail

thank you

On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya 
wrote:

> Dear all.
>
> I have optimised the cubic structure by calculating the total energy with
> varying the lattice parameter size (%). In the optimised file, data has
> been plotted between the total energy and volume of cell. i found that the
> optimized lattice parameter is 8.19 angstrom and corresponding volume of
> cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
> to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
> i could not find how the conversion taken place. So can any one suggest
> what types of conversion are happened in the background.
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803


403274-4162.ps
Description: PostScript document
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[Wien] volume optimization

[Rajneesh Chaurasiya]

Dear all.

I have optimised the cubic structure by calculating the total energy with
varying the lattice parameter size (%). In the optimised file, data has
been plotted between the total energy and volume of cell. i found that the
optimized lattice parameter is 8.19 angstrom and corresponding volume of
cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
i could not find how the conversion taken place. So can any one suggest
what types of conversion are happened in the background.

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] x space -c

[Rajneesh Chaurasiya]

Dear Sir,

I have computed the Electronic and optical properties of AlN monolayer

which is matched with the available results and in the next step i
want to perform

same exercise for InN but in the initialization, space group of the
InN monolayer

couldn't find and error occurs like

Error lat==HEXAGONAL in det_pgrp()
diff: InN.outputsgroup: No such file or directory
Error lat==HEXAGONAL in det_pgrp()
0.000u 0.012s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/sgroup -wi
InN.struct -wo InN.struct_sgroup  -set-TOL=0.1   failed

 cif file of the InN is attached through this mail.

Before this, i never face such types of problem. so please tell me where is
my mistakes

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803


InN44.cif
Description: CIF chemical test
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Re: [Wien] Phonopy

[Rajneesh Chaurasiya]

Dear Wien2k Users,


I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m space
group whose atomic position are
A (0.25 0.25 0.25)
B (0 0 0.5)
B' (0 0 0)
O (0 0 0.2376)
when i create the super cell and make the displacement on that atom then it
gives like this
Number of non-equivalent atoms in BP.structS-001: 80
Number of non-equivalent atoms in BP.structS-002: 80
Number of non-equivalent atoms in BP.structS-003: 52
Number of non-equivalent atoms in BP.structS-004: 52
Number of non-equivalent atoms in BP.structS-005: 80
Number of non-equivalent atoms in BP.structS-006: 52
Number of non-equivalent atoms in BP.structS-007: 80
Number of non-equivalent atoms in BP.structS-008: 52
Number of non-equivalent atoms in BP.structS-009: 80
Number of non-equivalent atoms in BP.structS-010: 80
Number of non-equivalent atoms in BP.structS-011: 52
Number of non-equivalent atoms in BP.structS-012: 52
Number of non-equivalent atoms in BP.structS-013: 80
Number of non-equivalent atoms in BP.structS-014: 80
Number of non-equivalent atoms in BP.structS-015: 80
Number of non-equivalent atoms in BP.structS-016: 80
Number of non-equivalent atoms in BP.structS-017: 80
Number of non-equivalent atoms in BP.structS-018: 80

So is it required to run the scf of all the 18 structS file?
In the case of NaCl only two structS file generate after the crating the
displacement and also the same case happens in the SrTiO3.

So please suggest me whether I am doing something is wrong?
which theory used to generate the structS file?
Why these 18 strcutS generate in my case? While i have only four different
atom.

Thank You

On Sun, May 1, 2016 at 1:11 PM, Rajneesh Chaurasiya 
wrote:

> Dear Gavin,
> Are you sure that after changing the space group of material it will not
> effect the phonon calculation.
> because after changing the space group of crystal structure all the atom
> position changes and calculate forces on that atoms will not be same as the
> previous one space group.
> I have verified this problem in your given examples of NaCl and SrTiO3.
>
> So can you explain this problem in more details???
>
> Thank you
>
> On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> Dear Sir,
>>
>> I have computed the phonon spectrum of example of NaCl and SrTiO3
>> successfully now when i started the new calculation. in that calculation i
>> construct the case.struct file and after initialization i make a supercell
>> (2 2 2) and create a displacement then it change change the space group.
>> initially my space group is Fm3m and after creating the displacement it
>> become C2/m. I thing some thing is happening in a unusual way so any one
>> can help?
>>
>> The procedure which i follow.
>>
>> makestruct..
>> cp init.struct BP.struct
>> init_lapw
>> phonopy --wien2k -c BP.struct -d --dim="2 2 2"
>>  at this steps the erorrs looks like...
>>
>>
>> _ __ | |__   ___  _ __   ___   _ __  _   _
>>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>>  |_||_||___/
>>   1.10.0
>>
>> Python version 2.7.11
>> Creating displacements
>> Settings:
>>   Supercell: [2 2 2]
>> Spacegroup: C2/m (12)
>> Number of non-equivalent atoms in BP.structS-001: 80
>> Number of non-equivalent atoms in BP.structS-002: 80
>> Number of non-equivalent atoms in BP.structS-003: 52
>> Number of non-equivalent atoms in BP.structS-004: 52
>> Number of non-equivalent atoms in BP.structS-005: 80
>> Number of non-equivalent atoms in BP.structS-006: 52
>> Number of non-equivalent atoms in BP.structS-007: 80
>> Number of non-equivalent atoms in BP.structS-008: 52
>> Number of non-equivalent atoms in BP.structS-009: 80
>> Number of non-equivalent atoms in BP.structS-010: 80
>> Number of non-equivalent atoms in BP.structS-011: 52
>> Number of non-equivalent atoms in BP.structS-012: 52
>> Number of non-equivalent atoms in BP.structS-013: 80
>> Number of non-equivalent atoms in BP.structS-014: 80
>> Number of non-equivalent atoms in BP.structS-015: 80
>> Number of non-equivalent atoms in BP.structS-016: 80
>> Number of non-equivalent atoms in BP.structS-017: 80
>> Number of non-equivalent atoms in BP.structS-018: 80
>>
>> disp.yaml and supercells have been created.
>>  _
>>___ _ __   __| |
>>   / _ \ '_ \ / _` |
>>  |  __/ | | | (_| |
>>   \___|_| |_|\__,_|
>>
>>
>>
>> --
>> Thanks & Regards
>> Rajnee

Re: [Wien] Phonopy

[Rajneesh Chaurasiya]

Dear Gavin,
Are you sure that after changing the space group of material it will not
effect the phonon calculation.
because after changing the space group of crystal structure all the atom
position changes and calculate forces on that atoms will not be same as the
previous one space group.
I have verified this problem in your given examples of NaCl and SrTiO3.

So can you explain this problem in more details???

Thank you

On Wed, Apr 27, 2016 at 2:29 PM, Rajneesh Chaurasiya 
wrote:

> Dear Sir,
>
> I have computed the phonon spectrum of example of NaCl and SrTiO3
> successfully now when i started the new calculation. in that calculation i
> construct the case.struct file and after initialization i make a supercell
> (2 2 2) and create a displacement then it change change the space group.
> initially my space group is Fm3m and after creating the displacement it
> become C2/m. I thing some thing is happening in a unusual way so any one
> can help?
>
> The procedure which i follow.
>
> makestruct..
> cp init.struct BP.struct
> init_lapw
> phonopy --wien2k -c BP.struct -d --dim="2 2 2"
>  at this steps the erorrs looks like...
>
>
> _ __ | |__   ___  _ __   ___   _ __  _   _
>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>  |_||_||___/
>   1.10.0
>
> Python version 2.7.11
> Creating displacements
> Settings:
>   Supercell: [2 2 2]
> Spacegroup: C2/m (12)
> Number of non-equivalent atoms in BP.structS-001: 80
> Number of non-equivalent atoms in BP.structS-002: 80
> Number of non-equivalent atoms in BP.structS-003: 52
> Number of non-equivalent atoms in BP.structS-004: 52
> Number of non-equivalent atoms in BP.structS-005: 80
> Number of non-equivalent atoms in BP.structS-006: 52
> Number of non-equivalent atoms in BP.structS-007: 80
> Number of non-equivalent atoms in BP.structS-008: 52
> Number of non-equivalent atoms in BP.structS-009: 80
> Number of non-equivalent atoms in BP.structS-010: 80
> Number of non-equivalent atoms in BP.structS-011: 52
> Number of non-equivalent atoms in BP.structS-012: 52
> Number of non-equivalent atoms in BP.structS-013: 80
> Number of non-equivalent atoms in BP.structS-014: 80
> Number of non-equivalent atoms in BP.structS-015: 80
> Number of non-equivalent atoms in BP.structS-016: 80
> Number of non-equivalent atoms in BP.structS-017: 80
> Number of non-equivalent atoms in BP.structS-018: 80
>
> disp.yaml and supercells have been created.
>  _
>___ _ __   __| |
>   / _ \ '_ \ / _` |
>  |  __/ | | | (_| |
>   \___|_| |_|\__,_|
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> IIT,Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] Phonopy

[Rajneesh Chaurasiya]

Dear Sir,

I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space group.
initially my space group is Fm3m and after creating the displacement it
become C2/m. I thing some thing is happening in a unusual way so any one
can help?

The procedure which i follow.

makestruct..
cp init.struct BP.struct
init_lapw
phonopy --wien2k -c BP.struct -d --dim="2 2 2"
 at this steps the erorrs looks like...


_ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_||_||___/
  1.10.0

Python version 2.7.11
Creating displacements
Settings:
  Supercell: [2 2 2]
Spacegroup: C2/m (12)
Number of non-equivalent atoms in BP.structS-001: 80
Number of non-equivalent atoms in BP.structS-002: 80
Number of non-equivalent atoms in BP.structS-003: 52
Number of non-equivalent atoms in BP.structS-004: 52
Number of non-equivalent atoms in BP.structS-005: 80
Number of non-equivalent atoms in BP.structS-006: 52
Number of non-equivalent atoms in BP.structS-007: 80
Number of non-equivalent atoms in BP.structS-008: 52
Number of non-equivalent atoms in BP.structS-009: 80
Number of non-equivalent atoms in BP.structS-010: 80
Number of non-equivalent atoms in BP.structS-011: 52
Number of non-equivalent atoms in BP.structS-012: 52
Number of non-equivalent atoms in BP.structS-013: 80
Number of non-equivalent atoms in BP.structS-014: 80
Number of non-equivalent atoms in BP.structS-015: 80
Number of non-equivalent atoms in BP.structS-016: 80
Number of non-equivalent atoms in BP.structS-017: 80
Number of non-equivalent atoms in BP.structS-018: 80

disp.yaml and supercells have been created.
 _
   ___ _ __   __| |
  / _ \ '_ \ / _` |
 |  __/ | | | (_| |
  \___|_| |_|\__,_|



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] Phonopy

[Rajneesh Chaurasiya]

Dear Sir,

I have computed the phonon spectrum of example of NaCl and SrTiO3
successfully now when i started the new calculation. in that calculation i
construct the case.struct file and after initialization i make a supercell
(2 2 2) and create a displacement then it change change the space group.
initially my space group is Fm3m and after creating the displacement it
become C2/m. I thing some thing is happening in a unusual way so any one
can help?

The procedure which i follow.

makestruct..
cp init.struct BP.struct
init_lapw
phonopy --wien2k -c BP.struct -d --dim="2 2 2"
 at this steps the erorrs looks like...





-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] Boltztrap installtion

[Rajneesh Chaurasiya]

Dear Sir,

Please suggest me steps used to install a Boltztrap package...


Thank you..

-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Gavin,

I have successfully installed the phonopy 1.10.0 and run the example. but
when i compute phonon part of our new material then it required case-001.scf
case-002.scf to generate the FORCE_SETS file.
So please suggest me how i generate the case-001.scf case-002.scf file

Thank you



On Mon, Apr 11, 2016 at 8:19 PM, Rajneesh Chaurasiya 
wrote:

>
> Dear Sir,
> I installed the phonopy version 10.0 successfully but i put the command
> line it showing the error like this.
> Please suggest me.
>
> [ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -p
> band.conf
> _
>   _ __ | |__   ___  _ __   ___   _ __  _   _
>  | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
>  | |_) | | | | (_) | | | | (_) || |_) | |_| |
>  | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
>  |_||_||___/
>   1.10.0
>
> Python version 2.7.11
> Band structure mode
> Settings:
>   Supercell: [2 2 2]
>   Primitive axis:
> [ 0.   0.5  0.5]
> [ 0.5  0.   0.5]
> [ 0.5  0.5  0. ]
> Spacegroup: Fm-3m (225)
> Computing force constants...
> Reciprocal space paths in reduced coordinates:
> [ 0.00  0.00  0.00] --> [ 0.50  0.00  0.00]
> [ 0.50  0.00  0.00] --> [ 0.50  0.50  0.00]
> [ 0.50  0.50  0.00] --> [-0.00 -0.00  0.00]
> [ 0.00  0.00  0.00] --> [ 0.50  0.50  0.50]
> Traceback (most recent call last):
>   File "/home/IITJHOME/ambeshst/win2k13mpi/python/bin/phonopy", line 938,
> in 
> plot = phonon.plot_band_structure(symbols=settings.get_band_labels())
>   File
> "/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/phonopy/api_phonopy.py",
> line 510, in plot_band_structure
> import matplotlib.pyplot as plt
>   File
> "/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/__init__.py",
> line 124, in 
> from matplotlib.rcsetup import (defaultParams,
>   File
> "/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/rcsetup.py",
> line 25, in 
> from matplotlib.fontconfig_pattern import parse_fontconfig_pattern
>   File
> "/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/fontconfig_pattern.py",
> line 25, in 
> from pyparsing import Literal, ZeroOrMore, \
> ImportError: No module named pyparsing
>
>
> On Wed, Mar 30, 2016 at 4:15 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> Dear Gavin.
>>
>> as per your suggestion when i try to install the phonopy-1.10.5 the error
>> looks like
>>
>> File "setup.py", line 88
>> with open("phonopy/version.py") as w:
>> ^
>> SyntaxError: invalid syntax
>>
>> by giving the command line
>> [ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install
>>
>>
>> On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya <
>> rajnano2...@gmail.com> wrote:
>>
>>> Dear Gavin,
>>>
>>> I think, I installed the Phonopy successfully and set the Path
>>> correctly.  but when i give the command
>>>
>>> [ambeshst@IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2
>>> 2 2"
>>>
>>> It showing the syntax error
>>>
>>> raceback (most recent call last):
>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/python35/bin/phonopy", line
>>> 496, in 
>>> from phonopy.interface.wien2k import
>>> write_supercells_with_displacements
>>>   File
>>> "/home/IITJHOME/ambeshst/win2k13mpi/python35/lib/python3.5/site-packages/phonopy/interface/wien2k.py",
>>> line 65
>>> print "%s contains only forces of %d atoms" % (
>>>   ^
>>> SyntaxError: invalid syntax
>>>
>>>
>>> Please give me your ideas why it is showing this error.
>>>
>>>
>>> On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <
>>> rajnano2...@gmail.com> wrote:
>>>
>>>> Dear Gavin,
>>>>
>>>> I have again installed the Python 3.5 and Phonopy in my HPC as per your
>>>> suggestion but it couldn't work properly.
>>>>
>>>> I follow the steps as per your previous guidelines.
>>>>
>>>> I got the following error
>>>>
>>>>
>>>> -bash: phonopy: command not f

Re: [Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Sir,
I installed the phonopy version 10.0 successfully but i put the command
line it showing the error like this.
Please suggest me.

[ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -p
band.conf
_
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_||_||___/
  1.10.0

Python version 2.7.11
Band structure mode
Settings:
  Supercell: [2 2 2]
  Primitive axis:
[ 0.   0.5  0.5]
[ 0.5  0.   0.5]
[ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
Reciprocal space paths in reduced coordinates:
[ 0.00  0.00  0.00] --> [ 0.50  0.00  0.00]
[ 0.50  0.00  0.00] --> [ 0.50  0.50  0.00]
[ 0.50  0.50  0.00] --> [-0.00 -0.00  0.00]
[ 0.00  0.00  0.00] --> [ 0.50  0.50  0.50]
Traceback (most recent call last):
  File "/home/IITJHOME/ambeshst/win2k13mpi/python/bin/phonopy", line 938,
in 
plot = phonon.plot_band_structure(symbols=settings.get_band_labels())
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/phonopy/api_phonopy.py",
line 510, in plot_band_structure
import matplotlib.pyplot as plt
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/__init__.py",
line 124, in 
from matplotlib.rcsetup import (defaultParams,
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/rcsetup.py",
line 25, in 
from matplotlib.fontconfig_pattern import parse_fontconfig_pattern
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python/lib/python2.7/site-packages/matplotlib-1.5.0-py2.7-linux-x86_64.egg/matplotlib/fontconfig_pattern.py",
line 25, in 
from pyparsing import Literal, ZeroOrMore, \
ImportError: No module named pyparsing


On Wed, Mar 30, 2016 at 4:15 PM, Rajneesh Chaurasiya 
wrote:

> Dear Gavin.
>
> as per your suggestion when i try to install the phonopy-1.10.5 the error
> looks like
>
> File "setup.py", line 88
> with open("phonopy/version.py") as w:
> ^
> SyntaxError: invalid syntax
>
> by giving the command line
> [ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install
>
>
> On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> Dear Gavin,
>>
>> I think, I installed the Phonopy successfully and set the Path
>> correctly.  but when i give the command
>>
>> [ambeshst@IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2
>> 2"
>>
>> It showing the syntax error
>>
>> raceback (most recent call last):
>>   File "/home/IITJHOME/ambeshst/win2k13mpi/python35/bin/phonopy", line
>> 496, in 
>> from phonopy.interface.wien2k import
>> write_supercells_with_displacements
>>   File
>> "/home/IITJHOME/ambeshst/win2k13mpi/python35/lib/python3.5/site-packages/phonopy/interface/wien2k.py",
>> line 65
>> print "%s contains only forces of %d atoms" % (
>>   ^
>> SyntaxError: invalid syntax
>>
>>
>> Please give me your ideas why it is showing this error.
>>
>>
>> On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <
>> rajnano2...@gmail.com> wrote:
>>
>>> Dear Gavin,
>>>
>>> I have again installed the Python 3.5 and Phonopy in my HPC as per your
>>> suggestion but it couldn't work properly.
>>>
>>> I follow the steps as per your previous guidelines.
>>>
>>> I got the following error
>>>
>>>
>>> -bash: phonopy: command not found
>>>
>>> When i give the command
>>>
>>> [ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -d
>>> --dim="2 2 2"
>>>
>>> Please aware me for my mistakes
>>>
>>> On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <
>>> rajnano2...@gmail.com> wrote:
>>>
>>>>
>>>> Dear gavin,
>>>>
>>>> I have modified the .bashrc file, which i am attaching through this
>>>> mail and also the some one image file which contains the file inside the
>>>> python folder.
>>>>
>>>> please find the attached files and give your suggestions..
>>>>
>>>> On Tue, Feb 16, 2016 at 3:19 PM, Rajneesh Chaurasiya <
>>>> rajnano2...@gmail.com> wrote:
&g

Re: [Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Gavin.

as per your suggestion when i try to install the phonopy-1.10.5 the error
looks like

File "setup.py", line 88
with open("phonopy/version.py") as w:
^
SyntaxError: invalid syntax

by giving the command line
[ambeshst@IITJ_HPC phono3py-1.10.5]$ python setup.py install


On Tue, Mar 29, 2016 at 3:44 PM, Rajneesh Chaurasiya 
wrote:

> Dear Gavin,
>
> I think, I installed the Phonopy successfully and set the Path correctly.
> but when i give the command
>
> [ambeshst@IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2
> 2"
>
> It showing the syntax error
>
> raceback (most recent call last):
>   File "/home/IITJHOME/ambeshst/win2k13mpi/python35/bin/phonopy", line
> 496, in 
> from phonopy.interface.wien2k import
> write_supercells_with_displacements
>   File
> "/home/IITJHOME/ambeshst/win2k13mpi/python35/lib/python3.5/site-packages/phonopy/interface/wien2k.py",
> line 65
> print "%s contains only forces of %d atoms" % (
>   ^
> SyntaxError: invalid syntax
>
>
> Please give me your ideas why it is showing this error.
>
>
> On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> Dear Gavin,
>>
>> I have again installed the Python 3.5 and Phonopy in my HPC as per your
>> suggestion but it couldn't work properly.
>>
>> I follow the steps as per your previous guidelines.
>>
>> I got the following error
>>
>>
>> -bash: phonopy: command not found
>>
>> When i give the command
>>
>> [ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -d
>> --dim="2 2 2"
>>
>> Please aware me for my mistakes
>>
>> On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <
>> rajnano2...@gmail.com> wrote:
>>
>>>
>>> Dear gavin,
>>>
>>> I have modified the .bashrc file, which i am attaching through this mail
>>> and also the some one image file which contains the file inside the python
>>> folder.
>>>
>>> please find the attached files and give your suggestions..
>>>
>>> On Tue, Feb 16, 2016 at 3:19 PM, Rajneesh Chaurasiya <
>>> rajnano2...@gmail.com> wrote:
>>>
>>>> I have modified the file according to your suggestion but still there
>>>> is same error...
>>>>
>>>> Traceback (most recent call last):
>>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>>> from phonopy import *
>>>> ImportError: No module named phonopy
>>>>
>>>>
>>>> I am attaching the .bashrc file so please check whether this is correct
>>>> or not..
>>>> please suggest your suggestion..
>>>>
>>>>
>>>> On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <
>>>> rajnano2...@gmail.com> wrote:
>>>>
>>>>>
>>>>>
>>>>> Dear Gavin,
>>>>>
>>>>> I have installed newer version of phonopy package
>>>>> https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
>>>>> and it required the scf2forces which i get from
>>>>> http://www.wien2k.at/reg_user/unsupported/ but it showing the error,
>>>>> which i have seen in the previous message. but as per your suggestion if i
>>>>> use he experimental support option in Phonopy 1.10.0 [
>>>>> http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]:
>>>>> means phonopy --wien2k -f case-001.scf case-002.scf then it showing error
>>>>> some error.
>>>>>
>>>>>
>>>>> Traceback (most recent call last):
>>>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>>>> from phonopy import *
>>>>> ImportError: No module named phonopy
>>>>>
>>>>>
>>>>>  so i dont know that the installed phonopy is compatible with the
>>>>> wien2k or not.
>>>>>
>>>>> please give me your ideas why this is happening.
>>>>>
>>>>
>>>>
>>
>>
>> --
>> Thanks & Regards
>> Rajneesh Chaurasiya
>> Junior Research Fellow
>> IIT,Jodhpur, India
>> Mob. No. +91-9584499697
>>   +91-7610950803
>>
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> IIT,Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
___
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Re: [Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Gavin,

I think, I installed the Phonopy successfully and set the Path correctly.
but when i give the command

[ambeshst@IITJ_HPC tests]$ phonopy --wien2k -c NaCl.struct -d --dim="2 2 2"

It showing the syntax error

raceback (most recent call last):
  File "/home/IITJHOME/ambeshst/win2k13mpi/python35/bin/phonopy", line 496,
in 
from phonopy.interface.wien2k import write_supercells_with_displacements
  File
"/home/IITJHOME/ambeshst/win2k13mpi/python35/lib/python3.5/site-packages/phonopy/interface/wien2k.py",
line 65
print "%s contains only forces of %d atoms" % (
  ^
SyntaxError: invalid syntax


Please give me your ideas why it is showing this error.


On Tue, Mar 29, 2016 at 11:39 AM, Rajneesh Chaurasiya  wrote:

> Dear Gavin,
>
> I have again installed the Python 3.5 and Phonopy in my HPC as per your
> suggestion but it couldn't work properly.
>
> I follow the steps as per your previous guidelines.
>
> I got the following error
>
>
> -bash: phonopy: command not found
>
> When i give the command
>
> [ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -d
> --dim="2 2 2"
>
> Please aware me for my mistakes
>
> On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>>
>> Dear gavin,
>>
>> I have modified the .bashrc file, which i am attaching through this mail
>> and also the some one image file which contains the file inside the python
>> folder.
>>
>> please find the attached files and give your suggestions..
>>
>> On Tue, Feb 16, 2016 at 3:19 PM, Rajneesh Chaurasiya <
>> rajnano2...@gmail.com> wrote:
>>
>>> I have modified the file according to your suggestion but still there is
>>> same error...
>>>
>>> Traceback (most recent call last):
>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>> from phonopy import *
>>> ImportError: No module named phonopy
>>>
>>>
>>> I am attaching the .bashrc file so please check whether this is correct
>>> or not..
>>> please suggest your suggestion..
>>>
>>>
>>> On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <
>>> rajnano2...@gmail.com> wrote:
>>>
>>>>
>>>>
>>>> Dear Gavin,
>>>>
>>>> I have installed newer version of phonopy package
>>>> https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
>>>> and it required the scf2forces which i get from
>>>> http://www.wien2k.at/reg_user/unsupported/ but it showing the error,
>>>> which i have seen in the previous message. but as per your suggestion if i
>>>> use he experimental support option in Phonopy 1.10.0 [
>>>> http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]: means
>>>> phonopy --wien2k -f case-001.scf case-002.scf then it showing error some
>>>> error.
>>>>
>>>>
>>>> Traceback (most recent call last):
>>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>>> from phonopy import *
>>>> ImportError: No module named phonopy
>>>>
>>>>
>>>>  so i dont know that the installed phonopy is compatible with the
>>>> wien2k or not.
>>>>
>>>> please give me your ideas why this is happening.
>>>>
>>>
>>>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Junior Research Fellow
> IIT,Jodhpur, India
> Mob. No. +91-9584499697
>   +91-7610950803
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
___
Wien mailing list
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Gavin,

I have again installed the Python 3.5 and Phonopy in my HPC as per your
suggestion but it couldn't work properly.

I follow the steps as per your previous guidelines.

I got the following error


-bash: phonopy: command not found

When i give the command

[ambeshst@IITJ_HPC NaCl-wien2k]$ phonopy --wien2k -c NaCl.struct -d
--dim="2 2 2"

Please aware me for my mistakes

On Sat, Feb 20, 2016 at 12:14 PM, Rajneesh Chaurasiya  wrote:

>
> Dear gavin,
>
> I have modified the .bashrc file, which i am attaching through this mail
> and also the some one image file which contains the file inside the python
> folder.
>
> please find the attached files and give your suggestions..
>
> On Tue, Feb 16, 2016 at 3:19 PM, Rajneesh Chaurasiya <
> rajnano2...@gmail.com> wrote:
>
>> I have modified the file according to your suggestion but still there is
>> same error...
>>
>> Traceback (most recent call last):
>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>> from phonopy import *
>> ImportError: No module named phonopy
>>
>>
>> I am attaching the .bashrc file so please check whether this is correct
>> or not..
>> please suggest your suggestion..
>>
>>
>> On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya <
>> rajnano2...@gmail.com> wrote:
>>
>>>
>>>
>>> Dear Gavin,
>>>
>>> I have installed newer version of phonopy package
>>> https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
>>> and it required the scf2forces which i get from
>>> http://www.wien2k.at/reg_user/unsupported/ but it showing the error,
>>> which i have seen in the previous message. but as per your suggestion if i
>>> use he experimental support option in Phonopy 1.10.0 [
>>> http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]: means
>>> phonopy --wien2k -f case-001.scf case-002.scf then it showing error some
>>> error.
>>>
>>>
>>> Traceback (most recent call last):
>>>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
>>> from phonopy import *
>>> ImportError: No module named phonopy
>>>
>>>
>>>  so i dont know that the installed phonopy is compatible with the wien2k
>>> or not.
>>>
>>> please give me your ideas why this is happening.
>>>
>>
>>


-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
___
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[Wien] phonopy

[Rajneesh Chaurasiya]

Dear gavin,

I have modified the .bashrc file, which i am attaching through this mail
and also the some one image file which contains the file inside the python
folder.

please find the attached files and give your suggestions..


bashrc
Description: Binary data
___
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Re: [Wien] scf2forces

[Rajneesh Chaurasiya]

I have modified the file according to your suggestion but still there is
same error...

Traceback (most recent call last):
  File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
from phonopy import *
ImportError: No module named phonopy


I am attaching the .bashrc file so please check whether this is correct or
not..
please suggest your suggestion..


On Sat, Feb 13, 2016 at 12:38 PM, Rajneesh Chaurasiya  wrote:

>
>
> Dear Gavin,
>
> I have installed newer version of phonopy package
> https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
> and it required the scf2forces which i get from
> http://www.wien2k.at/reg_user/unsupported/ but it showing the error,
> which i have seen in the previous message. but as per your suggestion if i
> use he experimental support option in Phonopy 1.10.0 [
> http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]: means
> phonopy --wien2k -f case-001.scf case-002.scf then it showing error some
> error.
>
>
> Traceback (most recent call last):
>   File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
> from phonopy import *
> ImportError: No module named phonopy
>
>
>  so i dont know that the installed phonopy is compatible with the wien2k
> or not.
>
> please give me your ideas why this is happening.
>



-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
ABV-IIITM, Gwalior, India
Mob. No. +91-9584499697
  +91-8435727031


bashrc
Description: Binary data
___
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[Wien] scf2forces

[Rajneesh Chaurasiya]

Dear Gavin,

I have installed newer version of phonopy package
https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/phonopy-1.10.0.tar.gz/download
and it required the scf2forces which i get from
http://www.wien2k.at/reg_user/unsupported/ but it showing the error, which
i have seen in the previous message. but as per your suggestion if i use he
experimental support option in Phonopy 1.10.0 [
http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]: means
phonopy --wien2k -f case-001.scf case-002.scf then it showing error some
error.


Traceback (most recent call last):
  File "/home/IITJHOME/ambeshst/win2k13mpi/phonopy", line 40, in ?
from phonopy import *
ImportError: No module named phonopy


 so i dont know that the installed phonopy is compatible with the wien2k or
not.

please give me your ideas why this is happening.
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[Wien] Fwd: scf2forces

[Rajneesh Chaurasiya]

Dear sir,

I installed the phonopy package for phonon calculation. I have used the
hexagonal ZnO structure for phonon calculation so i make a supercell
(2*2*2) and initialize the structure. after initialization it required to
find the force on the each atom so used scf2forces but it showing some
error which is give below.

 error in opening DISP
 error in opening FORCES
 error in opening *.struct
 error in opening *.scf

so please give me your suggestion.
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[Wien] scf2forces

[Rajneesh Chaurasiya]

Dear sir,

I installed the phonopy package for phonon calculation. I have used the
hexagonal ZnO structure for phonon calculation so i make a supercell
(2*2*2) and initialize the structure. after initialization it required to
find the force on the each atom so used scf2forces but it showing some
error which is give below.

 error in opening DISP
 error in opening FORCES
 error in opening *.struct
 error in opening *.scf

so please give me your suggestion.
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Re: [Wien] DSTART error

[Rajneesh Chaurasiya]

i have completed the init_lapw successfully but when i run_lapw then the
following error come in to existence.  which i have shown through the
attached file.
so please help me what are the problem in my calculation

On Tue, Nov 24, 2015 at 2:40 PM, Rajneesh Chaurasiya 
wrote:

>
> Dear Sir,
>
> currently i have started to work on the double perovskite material. so
> during initialization i faces some problem with dstart error whose
> case.struct file has been attached with this mail so please help me to
> solve this problem.
>
>


-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
ABV-IIITM, Gwalior, India
Mob. No. +91-9584499697
  +91-8435727031


doubt.odt
Description: application/vnd.oasis.opendocument.text
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[Wien] DSTART error

[Rajneesh Chaurasiya]

Dear Sir,

currently i have started to work on the double perovskite material. so
during initialization i faces some problem with dstart error whose
case.struct file has been attached with this mail so please help me to
solve this problem.


bzwo.struct
Description: Binary data
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