[Pw_forum] Invitation to connect on LinkedIn

[Weiguang Chen via LinkedIn]

LinkedIn





Weiguang Chen requested to add you as a connection on LinkedIn:
  
--

veronica,

I'd like to add you to my professional network on LinkedIn.

- Weiguang

Accept invitation from Weiguang Chen
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[Pw_forum] Weiguang Chen wants to stay in touch on LinkedIn

[Weiguang Chen via LinkedIn]

LinkedIn
Weiguang Chen requested to add you as a connection on LinkedIn:
--

veronica,

I'd like to add you to my professional network on LinkedIn.

- Weiguang Chen

Accept invitation from Weiguang Chen
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[Pw_forum] Installation Problems: Can not found MKL

[Weiguang Chen]

Hi, All

I am installing espresso-4.1.3 in intel cluster. I have installed the latest
intel compiler(v11.069) and MKL(the same as compiler).
I compiled with configure like this: ./configure -enable-shared
LIBDIRS="/home/software/intel/Compiler/11.1/069/lib/intel64
/home/software/intel/Compiler/11.1/069/mkl/lib/em64t"
--prefix=/home/software/espresso F77=ifort CC=icc

But shows as follow:
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from ifort... -v
checking for Fortran libraries of ifort...
-L/home/software/intel/Compiler/11.1/069/lib/intel64
-L/home/software/intel/Compiler/11.1/069/ipp/em64t/lib
-L/home/software/intel/Compiler/11.1/069/mkl/lib/em64t
-L/home/software/intel/Compiler/11.1/069/tbb/intel64/cc4.1.0_libc2.4_kernel2.6.16.21/lib
-L/usr/lib/gcc/x86_64-redhat-linux/4.1.2
-L/usr/lib/gcc/x86_64-redhat-linux/4.1.2/../../../../lib64
-L/usr/lib/gcc/x86_64-redhat-linux/4.1.2/../../.. -L/lib64 -L/lib
-L/usr/lib64 -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc
-lpthread -lgcc_s -lirc_s -ldl
checking for dummy main to link with Fortran libraries... none
checking for Fortran name-mangling scheme... lower case, underscore, no
extra underscore
checking for library containing dgemm... no
in /opt/intel/mkl/*/lib/em64t: checking for library containing dgemm... no
in /opt/intel/mkl*/lib/em64t: checking for library containing dgemm... no
checking for library containing dgemm... no
in /usr/local/lib: checking for library containing dgemm... no
checking for library containing dgemm... no
in /usr/local/lib: checking for library containing dgemm... no
checking for library containing dspev... no
in /usr/local/lib: checking for library containing dspev... no
setting BLAS_LIBS... ../flib/blas.a
setting LAPACK_LIBS... ../flib/lapack.a
checking for library containing dfftw_execute_dft... -lfftw3
setting FFT_LIBS... -lfftw3
setting MASS_LIBS...
checking for library containing mpi_init... none required
setting MPI_LIBS...
checking for library containing mpi_init... (cached) none required
setting DFLAGS... -D__INTEL -D__FFTW3 -D__MPI -D__PARA
setting IFLAGS... -I../include
setting FDFLAGS... $(DFLAGS)
checking for ranlib... ranlib
setting RANLIB... ranlib
configure: creating ./config.status
config.status: creating include/fft_defs.h
config.status: creating make.sys
config.status: creating configure.msg
config.status: creating include/c_defs.h
config.status: include/c_defs.h is unchanged

ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...). This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.

The following libraries have been found:
BLAS_LIBS=../flib/blas.a
LAPACK_LIBS=../flib/lapack.a
FFT_LIBS= -lfftw3
Please check if this is what you expect.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
./configure LIBDIRS="list of directories, separated by spaces"

Parallel environment detected successfully.
Configured for compilation of parallel executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).

configure: success


It seems not found the MKL. What's the problem? How to solve it?

Thanks

Weiguang
-
*****
*Chen, Weiguang   (PhD Student)
*   Laboratory of Condensed Matter Theory and Computatational Materials &
*   School of Physics and Engineering
*   75 North University Road, Physics Building  Rm#202
*   Zhengzhou University, Zhengzhou, 450052 Henan, China
*
*   Tel: 86-13203730117? 86-13783677861; Fax: 86-371-67767758;
*   Email: chenweiguang82 at gmail.com

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[Pw_forum] Invitation to connect on LinkedIn

[Weiguang Chen]

LinkedIn
Weiguang Chen requested to add you as a connection on LinkedIn:
--

veronica,

I'd like to add you to my professional network on LinkedIn.

- Weiguang

Accept invitation from Weiguang Chen
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View invitation from Weiguang Chen
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[Pw_forum] Which part is the main potential for obtaining the work function?

[Weiguang Chen]

Thanks , I will try it.

On Thu, Jun 18, 2009 at 12:45 AM, Lorenzo Paulatto wrote:

> In data 17 giugno 2009 alle ore 18:12:45, Weiguang Chen
>  ha scritto:
> > We know the potential of a solid state consists of V_bare(atomic core),
> > V_hartree(Hartree contribution) and V_xc(exchange correalation) and so
> > on. I want to know which component is the main source when we try to get
> > the work function.
>
> The first and the second together (plot_num=11, in pp.x); please see the
> example WorkFct_example in the examples/ directory of quantum-espresso
>
> regards
>
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
> *** save italian brains ***
>  http://saveitalianbrains.wordpress.com/
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-- 
Best Wishes
ChenWeiguang


#   Chen, Weiguang
#
#Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#
#  Tel: 86-13203730117;
#  E-mail:chenweiguang82 at gmail.com <E-mail%3Achenweiguang82 at gmail.com>;
#chenweiguang82 at qq.com
#**
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[Pw_forum] Which part is the main potential for obtaining the work function?

[Weiguang Chen]

Hi,

We know the potential of a solid state consists of V_bare(atomic core),
V_hartree(Hartree contribution) and V_xc(exchange correalation) and so on. I
want to know which component is the main source when we try to get the work
function.

Thanks
-- 
Best Wishes
ChenWeiguang


#   Chen, Weiguang
#
#Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#
#  Tel: 86-13203730117;
#  E-mail:chenweiguang82 at gmail.com ;
#chenweiguang82 at qq.com
#**
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[Pw_forum] How to use tools dipole.x, voronoy.x and epsilon.x?

[Weiguang Chen]

Thanks, I'll try it

On Sat, Mar 28, 2009 at 10:14 PM, Paolo Giannozzi
 wrote:
>
> On Mar 28, 2009, at 14:42 , Weiguang Chen wrote:
>
>> Thanks very much.The epsilon.x has a detail guide, could ?you told to
>> me the input files of the other two programs. I just try to read the
>> source code of these two tools, but too many calls that i can not
>> understand it.
>
> dipole.x one reads the data file from pw.x, voronoy.x reads the
> intermediate
> file produced by pp.x .
>
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
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ChenWeiguang


#   Chen, Weiguang
#
#Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#
#  Tel: 86-13203730117;
#  E-mail:chenweiguang82 at gmail.com;
#chenweiguang82 at qq.com
#**

[Pw_forum] How to use tools dipole.x, voronoy.x and epsilon.x?

[Weiguang Chen]

Thanks very much.The epsilon.x has a detail guide, could  you told to
me the input files of the other two programs. I just try to read the
source code of these two tools, but too many calls that i can not
understand it.

Thanks again.

On Sat, Mar 28, 2009 at 9:30 PM, Paolo Giannozzi  
wrote:
>
> On Mar 28, 2009, at 14:21 , Weiguang Chen wrote:
>
>> ?I am a newbie about pwscf. There is a little information about the
>> above three tools, what's the usages for these programs although they
>> are not used frequently? I just what to know how to use for preparing
>> the future possible application.
>
> epsilon.x => Doc/eps_man.tex
> voronoy.x : Voronoy polyhedra around atoms, see the header of PP/
> voronoy.f90
> dipole.x: see the header of PP/dipole.f90
>
> P.
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
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-- 
Best Wishes
ChenWeiguang


#   Chen, Weiguang
#
#Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#
#  Tel: 86-13203730117;
#  E-mail:chenweiguang82 at gmail.com;
#chenweiguang82 at qq.com
#**

[Pw_forum] calculation error about example12

[Weiguang Chen]

Hi,

Another puzzle about example12 when I calculate the transmission of
Al-wire, the last several lines of out-file is just as follows:

 E-Ef(ev), T(x2 spins) =0.250   4.000
  %%

 from gep_x : error #38

 error on zggev

 %%



 stopping ...

p0_24174:  p4_error: : 0

 the input files of example12 is right or not  , and is there any
tricks about transmission calculation?

 Thanks very much

-- 
Best Wishes
ChenWeiguang


#   Chen, Weiguang
#
#Postgraduate,  Ph. D
#  75 University Road, Physics Buliding  #  218
#  School of Physics & Engineering
#  Zhengzhou University
#  Zhengzhou, Henan 450052  CHINA
#
#  Tel: 86-13203730117
#  E-mail:chenweiguang82 at gmail.com;
#chenweiguang82 at qq.com
#**

[Pw_forum] Scf can converge, But Band can not converge

[Weiguang Chen]

Thank you all.
 I have fixed the problem by restarting it completely( create a new
fold) . I guess the temp files are changed in nscf running when I stop
the calculation manually. So PWscf can not find the complete temp
files when I run nscf again.

ChenWeiguang

On Sun, Dec 7, 2008 at 4:40 PM, vega lew  wrote:
>
> >  from davcio : error #10
> >  error while reading from file
>
> I used to encounter this problem during the nscf calculation. I solve the 
> problem by adding the " wf_collect=.true." in the scf input file. Then make 
> sure the prefix and outdir the same as the scf during the nscf calculations.
>
> hope helps
>
> vega
>
> On Sun, Dec 7, 2008 at 2:12 AM, Eyvaz Isaev  wrote:
>>
>> Dear Weiguang,
>>
>> --- On Sat, 12/6/08, Weiguang Chen  wrote:
>>
>> Actually, there are 2 issues from your question.
>>
>> 1.
>> >  c_bands:  1 eigenvalues not converged
>>
>> This one is harmless, and it is not connected with the message you obtained. 
>> For this one please read Users Guide, Troubleshooting.
>>
>> 2.
>> >  from davcio : error #10
>> >  error while reading from file
>>
>> As you can see the program  tells you that something is wrong with 
>> inut/output files, as corrupted files, full disk. etc.
>> So, you can restart your job. If the error still exists, check whether your 
>> hard disk is full or you do not share a filname.
>>
>> Please provide your affiliation.
>>
>> Bests,
>> Eyvaz.
>>
>> ---
>> Prof. Eyvaz Isaev,
>> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
>> Russia,
>> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
>> Sweden
>> Condensed Matter Theory Group, Uppsala University, Sweden
>> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>>
>>
>> -
>>
>>
>>
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>
>
>
> --
> ==
> Vega Lew ( weijia liu)
> PH.D Candidate in Chemical Engineering
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> **
> Email: vegalew at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, 
> Jiangsu, China
> **
>
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ChenWeiguang

[Pw_forum] Scf can converge, But Band can not converge

[Weiguang Chen]

Hi,
I am a pwscf newbie, i want to get a band structure. Firstly, i have done
the scf calculation,and it can be converged well, but the next step band
calculation, the following information show:
 Band Structure Calculation
 Davidson diagonalization with overlap
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
%%
 from davcio : error #10
 error while reading from file
 %%

 stopping ...

What's the probably problem?How can i do?
Thanks
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ChenWeiguang
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