Re: [Pw_forum] installation error: linking to Fortran libraries from C fails

[Amel Alhassan]

Thank you for writing.

Yes the OS is very old that is why I am trying an old version of QE.  Also
because it is the version I started my project with in another computer,
then I had to continue in this one.

Kind regards,
Amel
On 20 Jan 2017 07:42, "Phanikumar Pentyala"  wrote:

> First of all, why you want to install QE-4.2? I think it's already version
> 6 available in online.
>
>
> Also, OS (ubuntu) very old version. Now many updates and software also not
> available in 12 version
>
>
> On Thu, Jan 19, 2017 at 7:37 PM, Amel Alhassan 
> wrote:
>
>> Dear All,
>>
>> I am trying to install quantum espresso 4.2.1 in my Ubuntu 12.04 64 bits
>> devise.
>>
>> when trying $./configure I get the following error
>>
>> configure: error: in `/home/amel/espresso-4.2.1':
>>> configure: error: linking to Fortran libraries from C fails
>>> See `config.log' for more details.
>>
>>
>> I have tried changing  the include/c_defs.h and clib/memstaat.c
>> replacing F77 by gfortran.
>>
>> Tried to install BLAS, LAPACK, FFT, MPI libraries but they are
>> not recognized by the system.
>>
>> Also tried
>> $sudo apt-get install build-essential fftw3-dev gfortran
>>
>>> 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded.
>>
>>
>> $sudo apt-get install liblapack-dev fftw-dev
>>
>>> 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded.
>>
>>
>>
>> I also tried
>>
>> $gcc --version
>>
>>> gcc (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3
>>
>>
>> $gfortran --version
>>
>>> GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3
>>
>>
>>
>> $/opt/mpich2GNU/bin/mpif90 -show
>>
>> bash: $/opt/mpich2GNU/bin/mpif90: No such file or directory
>>
>>
>>
>> Your help is kindly appreciated.
>>
>> Thank you,
>>
>> Kind regards,
>> Amel Alhassan
>>
>>
>>
>>
>>
>>
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>
>
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Re: [Pw_forum] Error in K resolved DOS, with SOC.

[Paolo Giannozzi]

Is the problem present in v.6.0?

Paolo

On Fri, Jan 20, 2017 at 4:58 AM, Mohammed Ghadiyali  wrote:
> Dear All,
>
>
> I 'm trying to do the K resolved DOS calculation with the Spin orbit
> coupling and it is giving me the following error:
>
> (I am also attaching the output file)
>
>
> projwfc.x:30748 terminated with signal 11 at PC=41e746 SP=7709e6e0.
> Backtrace:
>
> projwfc.x[0x41e746]
>
> projwfc.x[0x40aef8]
>
> projwfc.x[0x4159ca]
>
> projwfc.x[0x788f4a]
>
> /lib64/libc.so.6(__libc_start_main+0xfd)[0x3904e1ecdd]
> projwfc.x[0x4049d9]
>
>
>
> The K resolved DOS calculation with out the SOC is working with out any
> issues.
>
>
> Please help.
>
>
>
> Regards,
>
>
> Ghadiyali Mohammed Kader,
>
>
> University of Mumbai.
>
>
>
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-- 
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
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[Pw_forum] (no subject)

[Joydev De]

Dear All,

During pdos calculation, the kohn-sham orbital is projected on-to the
atomic orbital and the square of the overlap co-efficient give us the
lowdin charge. Can I get these co-efficients with proper phase factor from
pdos calculation? Or is there any way to calculate these co-efficients with
proper factors?

Thanks

Regards,
Joydev De
PhD student, NISER
India.
ᐧ
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[Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

[prem sen]

Dear All,
I am a new user of QE and interested to calculate the optical
absorption spectra in atomic level using TDDFT code. I have checked the
ecut & ecutfock convergence and also relaxed the structure. I can
understand so far what is going on. But when I am running turbo_lanczos.x
and turbo_davidson.x, I am getting output but how can I check that my
calculation is correct ??
After running turbo_davidson.x, I am getting a file named as "CH4.plot". If
I am plotting it using xmgrace, it is showing the x-axis in Ry scale but
that I want in eV ??



Thanks,
Prem
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Re: [Pw_forum] installation error: linking to Fortran libraries from C fails

[Phanikumar Pentyala]

First of all, why you want to install QE-4.2? I think it's already version
6 available in online.


Also, OS (ubuntu) very old version. Now many updates and software also not
available in 12 version


On Thu, Jan 19, 2017 at 7:37 PM, Amel Alhassan 
wrote:

> Dear All,
>
> I am trying to install quantum espresso 4.2.1 in my Ubuntu 12.04 64 bits
> devise.
>
> when trying $./configure I get the following error
>
> configure: error: in `/home/amel/espresso-4.2.1':
>> configure: error: linking to Fortran libraries from C fails
>> See `config.log' for more details.
>
>
> I have tried changing  the include/c_defs.h and clib/memstaat.c
> replacing F77 by gfortran.
>
> Tried to install BLAS, LAPACK, FFT, MPI libraries but they are
> not recognized by the system.
>
> Also tried
> $sudo apt-get install build-essential fftw3-dev gfortran
>
>> 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded.
>
>
> $sudo apt-get install liblapack-dev fftw-dev
>
>> 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded.
>
>
>
> I also tried
>
> $gcc --version
>
>> gcc (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3
>
>
> $gfortran --version
>
>> GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3
>
>
>
> $/opt/mpich2GNU/bin/mpif90 -show
>
> bash: $/opt/mpich2GNU/bin/mpif90: No such file or directory
>
>
>
> Your help is kindly appreciated.
>
> Thank you,
>
> Kind regards,
> Amel Alhassan
>
>
>
>
>
>
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[Pw_forum] Error in K resolved DOS, with SOC.

[Mohammed Ghadiyali]

Dear All,


I 'm trying to do the K resolved DOS calculation with the Spin orbit coupling 
and it is giving me the following error:

(I am also attaching the output file)

projwfc.x:30748 terminated with signal 11 at PC=41e746 SP=7709e6e0.  
Backtrace:

projwfc.x[0x41e746]

projwfc.x[0x40aef8]

projwfc.x[0x4159ca]

projwfc.x[0x788f4a]

/lib64/libc.so.6(__libc_start_main+0xfd)[0x3904e1ecdd]
projwfc.x[0x4049d9]




The K resolved DOS calculation with out the SOC is working with out any issues.


Please help.



Regards,


Ghadiyali Mohammed Kader,


University of Mumbai.



kdos_soc.out
Description: kdos_soc.out
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[Pw_forum] Problem with plotbands.x and orbital weights

[Rojas Solorzano, Tomas]

Dear QE community,


I am attempting to calculate band structures of CrN including the orbital 
weights. I am using a unit cell of 64 atoms.

I performed SCF and NSCF calculation, as well as the bands.x and the projwfc.x.

But when I run the plotbands.x, the code detects the .proj file and ask me for 
wavefunction numbers I want, however, the output does not include a third 
column with the orbital weights, it only prints 2 columns.

I do not have this problem when I run the same system but with a 8 atom unit 
cell.


Regards


Tomas R

Ohio University
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[Pw_forum] installation error: linking to Fortran libraries from C fails

[Amel Alhassan]

Dear All,

I am trying to install quantum espresso 4.2.1 in my Ubuntu 12.04 64 bits
devise.

when trying $./configure I get the following error

configure: error: in `/home/amel/espresso-4.2.1':
> configure: error: linking to Fortran libraries from C fails
> See `config.log' for more details.


I have tried changing  the include/c_defs.h and clib/memstaat.c
replacing F77 by gfortran.

Tried to install BLAS, LAPACK, FFT, MPI libraries but they are
not recognized by the system.

Also tried
$sudo apt-get install build-essential fftw3-dev gfortran

> 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded.


$sudo apt-get install liblapack-dev fftw-dev

> 0 upgraded, 0 newly installed, 0 to remove and 3 not upgraded.



I also tried

$gcc --version

> gcc (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3


$gfortran --version

> GNU Fortran (Ubuntu/Linaro 4.6.3-1ubuntu5) 4.6.3



$/opt/mpich2GNU/bin/mpif90 -show

bash: $/opt/mpich2GNU/bin/mpif90: No such file or directory



Your help is kindly appreciated.

Thank you,

Kind regards,
Amel Alhassan
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Re: [Pw_forum] The format of the xsf file

[Tone Kokalj]

On Thu, 2017-01-19 at 22:00 +0800, 毛飞 wrote:
> Hello, everyone
>  
> I output the potential through iflag = 3, output_format = 5. However,
> there are six column data in the datagrid part of the xsf file, what
> are the meanings of the six columns representing for.

See: http://www.xcrysden.org/doc/XSF.html
and in particular: http://www.xcrysden.org/doc/XSF.html#__toc__11

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)


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[Pw_forum] The format of the xsf file

[毛飞]

Hello, everyone
 
I output the potential through iflag = 3, output_format = 5. However, there are 
six column data in the datagrid part of the xsf file, what are the meanings of 
the six columns representing for.
Thank you in advance.
 
Fei Mao
USC, China





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