[Pw_forum] complex band

[Manoj Srivastava]

Dear Alexander and PWSCF users, 
 I have two questions about complex band code based on the Choi and Ihm
paper(PRB 59,2167,(1999)) 
 1. At the expressions where we have to use non local potential
W((k+G)_{\perp},tau-z-d), i can see the code only uses
W((k+G)_{\perp},tau-z). I guess this is because of periodicity of nonlocal
potential in the z direction. Am i right?
 
 2. This question is about determining the coefficients of the
wavefunctions. As we can see from equations (17) for the local part of the
potential it has N*2*N_2d number of unknown cofficients. Now using the
boundary conditions, that the wavefunction and its derivative should be
continuous between the slabs, we can determine (N-1)*2*N_2d unknownns,
which leaves 2*N_2d no. of coefficients to be determined later. The same
thing applies for the solutions of nonlocal part of the potential in
equation (24). Thus the number of linearly independent solution for the
nonlocal part is 2*N_2d. we use Bloch's condition to determine these
unknown coeffiecints. This is where my question is. When we are trying to
construct the general solution as in  equation (39), the local part has
number of unknown coeffieints 2*N_2d, which is fine. But the nonlocal part
has C_{\alpha,l,m} number of unknown coefficients, which is not equal to
2*N_2d. My question is why? Are we somehow combining the coefficients of
local part with nonlocal part? 
Any help will be appreciated. 
Happy Holidays!

Manoj Srivastava
Graduate Student 
Department of Physics 
University of Florida, Gainesville, Fl 32601 

[Pw_forum] Problem on pp.x

[Jiaye, Li]

Hi


I am a new user of pwscf. At present I want to calculate the work function
of a surface slab. What confused me is where I am able to start, but I
happen to find that in the source directory where there is an example
(WorkFct_example) concerning that issue. I studied on it and modify the
input files accordingly. The first step for calculating via pw.x is ok. But
performing the second step via pp.x meets some problem. this is my input
file for pp.x:

 
   outdir='/home/blade/jamesli/test/tmp',   # temp files
   plot_num=11  # the V_bare + V_H potential
   filplot = 'IO-O.pot' # the quantity selected by plot_num
/
 
   iflag= 3,# 3D plot
   output_format=3  # format suitable for
XCRYSDEN  (1D, 2D, 3D)
/
I made a little changes in accord to the corresponding file in the pwscf
source directory. I tested the example in WorkFct_example, and it worked
well. I really don't know why it doesn't work for the present work. My
surface direction is along x axis, is that the root of problem? Could you
help me more about it?

-- 
Sincerely

Jiaye Li



==
Li, Jiaye

M.S. in designing and developing novel materials

Research experience:
*ALD precursor. ie. Metal complexes
*Surface modification. ie. Indium tin oxide, SiO2
*Gas storage and adsorption. ie. Ionic Liquids

Skills:
*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081226/4e77bd86/attachment.htm
 

[Pw_forum] question on optimization

[P. Ganesh]

Hi,

I was wondering if it possible to do a constrained structural 
optimization using 'pwscf' of a monoclinic structure whereby
the 'a' and 'b' in-plane lattices are kept fixed, while the 'c' axis 
(i.e. mod(c), and angles alpha and beta) alone is allowed to relax.

Wish you all happy holidays.

Thanks,
Ganesh

[Pw_forum] need QHA code

[Tengfei Luo]

Thank you very much!

Tengfei

- Original Message - 
From: "Eyvaz Isaev" 
To: "PWSCF Forum" 
Sent: Friday, December 26, 2008 3:30 PM
Subject: Re: [Pw_forum] need QHA code


> Hi,
>
> I will send it to you. As a new Year Gift!
>
> 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
>
>
> --- On Fri, 12/26/08, Tengfei Luo  wrote:
>
>> From: Tengfei Luo 
>> Subject: [Pw_forum] need QHA code
>> To: pw_forum at pwscf.org
>> Date: Friday, December 26, 2008, 9:28 PM
>> Hi, all:
>> I'm looking for a copy of the QHA code. I found the
>> post from Eyvaz, but I could not download it. Could anyone
>> please direct me where to download it or just send me a
>> copy? I would greatly appreciate it!
>>
>> Happy holiday!
>>
>> Tengfei Luo
>> Mechanical Engineering
>> Michigan State University
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

[Pw_forum] Problem on pp.x

[lan haiping]

Hi,
 reading inputpp namelist

donot you notice this output ?
you must make a mistake in your input file.

regards
On Fri, Dec 26, 2008 at 11:48 AM, Jiaye, Li  wrote:

> I tried like this: mpirun -np 2 ~/bin/pp.x input.inp output.out. But there
> is no reponce after that command. It seems it wasnot running at all.
>
>
> On Fri, Dec 26, 2008 at 11:31 AM, Jiaye, Li  wrote:
>
>> Dear all
>>
>> I installed parallel version of pwscf on my FC10. I am going to calculate
>> the workfunction of a surface, the first step via pw.x is done successfully,
>> but pp.x seems doesn't work, it reports errors:
>>
>>  Program POST-PROC v.4.0.3  starts ...
>>  Today is 26Dec2008 at 19:12:45
>>  Parallel version (MPI)
>>  Number of processors in use:   1
>>
>>  
>> %%
>>  from postproc : error #   225
>>  reading inputpp namelist
>>
>>  
>> %%
>>  stopping ...
>> [0] MPI Abort by user Aborting program !
>> [0] Aborting program!
>> Could anybody help me with me? At the first glance, it seems to be the
>> error of MPI, however, there is no problem with pw.x. So I am confused.
>>
>> --
>> Sincerely
>>
>> Jiaye Li
>>
>>
>>
>> ==
>> Li, Jiaye
>>
>> M.S. in designing and developing novel materials
>>
>> Research experience:
>> *ALD precursor. ie. Metal complexes
>> *Surface modification. ie. Indium tin oxide, SiO2
>> *Gas storage and adsorption. ie. Ionic Liquids
>>
>> Skills:
>> *ab-initial method, DFT simulation and Force Field simulation
>>
>> Please contact me at:
>> 1. jameslipd at gmail.com  or
>> 2. jameslibd at gmail.com
>>
>> ==
>>
>
>
>
> --
> Sincerely
>
> Jiaye Li
>
>
>
> ==
> Li, Jiaye
>
> M.S. in designing and developing novel materials
>
> Research experience:
> *ALD precursor. ie. Metal complexes
> *Surface modification. ie. Indium tin oxide, SiO2
> *Gas storage and adsorption. ie. Ionic Liquids
>
> Skills:
> *ab-initial method, DFT simulation and Force Field simulation
>
> Please contact me at:
> 1. jameslipd at gmail.com  or
> 2. jameslibd at gmail.com
>
> ==
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081226/e14252fc/attachment.htm
 

[Pw_forum] need QHA code

[Tengfei Luo]

Hi, all:
I'm looking for a copy of the QHA code. I found the post from Eyvaz, but I 
could not download it. Could anyone please direct me where to download it or 
just send me a copy? I would greatly appreciate it!

Happy holiday!

Tengfei Luo
Mechanical Engineering
Michigan State University
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081226/dd74458d/attachment.htm
 

[Pw_forum] need QHA code

[Eyvaz Isaev]

Hi,

I will send it to you. As a new Year Gift!

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


--- On Fri, 12/26/08, Tengfei Luo  wrote:

> From: Tengfei Luo 
> Subject: [Pw_forum] need QHA code
> To: pw_forum at pwscf.org
> Date: Friday, December 26, 2008, 9:28 PM
> Hi, all:
> I'm looking for a copy of the QHA code. I found the
> post from Eyvaz, but I could not download it. Could anyone
> please direct me where to download it or just send me a
> copy? I would greatly appreciate it!
> 
> Happy holiday!
> 
> Tengfei Luo
> Mechanical Engineering
> Michigan State University
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


  

[Pw_forum] Problem on pp.x

[Jiaye, Li]

I tried like this: mpirun -np 2 ~/bin/pp.x input.inp output.out. But there
is no reponce after that command. It seems it wasnot running at all.

On Fri, Dec 26, 2008 at 11:31 AM, Jiaye, Li  wrote:

> Dear all
>
> I installed parallel version of pwscf on my FC10. I am going to calculate
> the workfunction of a surface, the first step via pw.x is done successfully,
> but pp.x seems doesn't work, it reports errors:
>
>  Program POST-PROC v.4.0.3  starts ...
>  Today is 26Dec2008 at 19:12:45
>  Parallel version (MPI)
>  Number of processors in use:   1
>
>  
> %%
>  from postproc : error #   225
>  reading inputpp namelist
>
>  
> %%
>  stopping ...
> [0] MPI Abort by user Aborting program !
> [0] Aborting program!
> Could anybody help me with me? At the first glance, it seems to be the
> error of MPI, however, there is no problem with pw.x. So I am confused.
>
> --
> Sincerely
>
> Jiaye Li
>
>
>
> ==
> Li, Jiaye
>
> M.S. in designing and developing novel materials
>
> Research experience:
> *ALD precursor. ie. Metal complexes
> *Surface modification. ie. Indium tin oxide, SiO2
> *Gas storage and adsorption. ie. Ionic Liquids
>
> Skills:
> *ab-initial method, DFT simulation and Force Field simulation
>
> Please contact me at:
> 1. jameslipd at gmail.com  or
> 2. jameslibd at gmail.com
>
> ==
>



-- 
Sincerely

Jiaye Li



==
Li, Jiaye

M.S. in designing and developing novel materials

Research experience:
*ALD precursor. ie. Metal complexes
*Surface modification. ie. Indium tin oxide, SiO2
*Gas storage and adsorption. ie. Ionic Liquids

Skills:
*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081226/1c467db2/attachment.htm
 

[Pw_forum] Problem on pp.x

[Jiaye, Li]

Dear all

I installed parallel version of pwscf on my FC10. I am going to calculate
the workfunction of a surface, the first step via pw.x is done successfully,
but pp.x seems doesn't work, it reports errors:

 Program POST-PROC v.4.0.3  starts ...
 Today is 26Dec2008 at 19:12:45
 Parallel version (MPI)
 Number of processors in use:   1
 %%
 from postproc : error #   225
 reading inputpp namelist
 %%
 stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
Could anybody help me with me? At the first glance, it seems to be the error
of MPI, however, there is no problem with pw.x. So I am confused.

-- 
Sincerely

Jiaye Li



==
Li, Jiaye

M.S. in designing and developing novel materials

Research experience:
*ALD precursor. ie. Metal complexes
*Surface modification. ie. Indium tin oxide, SiO2
*Gas storage and adsorption. ie. Ionic Liquids

Skills:
*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

==
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081226/6cea7a83/attachment-0001.htm
 

[Pw_forum] segmentation fault when using pwcond.x

[Alexander Smogunov]

Dear Wang
Try to replace the subroutine PWCOND/init_orbitals.f90
by the one from espresso-4.0.3 distribution. 
This might fix the problem.
regards, Alexander

On Thursday 25 December 2008 19:29, Wang Qinjing wrote:
> Dear all:
>
> I am using pwcond.x to calculating the transimission of a system. The
> pwcond.x is compiled by openmpi 1.1.4. The pwcond.x was tested and
> confirmed get the same results as the example 12.
>
> I wrote the input file just follow the example 12. The necessary files from
> the scf calculation is in the directory ./outdir. The input file is as
> follows:
>
> --
>  
> outdir='./outdir',
> prefixl='lead',
> prefixs='scattering',
> tran_file='trans.file',
> ikind = 1,
> energy0=3.d0,
> denergy=0.d0,
> ewind=4.d0,
> epsproj=1.d-2,
> nz1 = 1,
>  /
> 1
> 0.0  0.0  1.0
> 18
>   3.0
>   2.7
>   2.5
>   1.6
>   1.0
>   0.9
>   0.1
>   0.0
>  -0.1
>  -0.25
>  -1.15
>  -1.45
>  -1.9
>  -3.0
>  -4.0
>  -5.0
>  -6.0
>  -6.2
> -
>
> After I typed the command "pwcond.x < cond.in ", the last line of the
> standard out is as follows:
>
> ---
> k(1) = (   0.000   0.000), wk =   1.000
>
>  ngper, shell number =  537 108
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x98f7e70da0
> [0] func:/opt/mpi/ifort/openmpi-1.1.4/lib/libopal.so.0 [0x2a9588366a]
> [1] func:/lib64/tls/libpthread.so.0 [0x31c8e0c420]
> [2] func:pwcond.x(local_1_+0x110e) [0x478778]
> [3] func:pwcond.x(local_+0xab6) [0x474fdc]
> [4] func:pwcond.x(do_cond_+0x8ed) [0x45a565]
> [5] func:pwcond.x(MAIN__+0x48) [0x4584b4]
> [6] func:pwcond.x(main+0x2a) [0x44c2a2]
> [7] func:/lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x31c851c4bb]
> [8] func:pwcond.x(free+0x52) [0x44c1ea]
> *** End of error message ***
> Segmentation fault
> ---
>
> What may the problem be?
>
> Thank you in advance.
>
> Yours Wang
>
>
>
>
> 
> 
> Wang Qinjing, Physics Department,
> Fudan University

[Pw_forum] segmentation fault when using pwcond.x

[Wang Qinjing]

Dear all:

I am using pwcond.x to calculating the transimission of a system. The pwcond.x 
is compiled by openmpi 1.1.4. The pwcond.x was tested and confirmed get the 
same results as the example 12.

I wrote the input file just follow the example 12. The necessary files from the 
scf calculation is in the directory ./outdir. The input file is as follows:

--
 
outdir='./outdir',
prefixl='lead',
prefixs='scattering',
tran_file='trans.file',
ikind = 1,
energy0=3.d0,
denergy=0.d0,
ewind=4.d0,
epsproj=1.d-2,
nz1 = 1,
 /
1
0.0  0.0  1.0
18
  3.0
  2.7
  2.5
  1.6
  1.0
  0.9
  0.1
  0.0
 -0.1
 -0.25
 -1.15
 -1.45
 -1.9
 -3.0
 -4.0
 -5.0
 -6.0
 -6.2
-

After I typed the command "pwcond.x < cond.in ", the last line of the standard 
out is as follows:

---
k(1) = (   0.000   0.000), wk =   1.000

 ngper, shell number =  537 108
Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
Failing at addr:0x98f7e70da0
[0] func:/opt/mpi/ifort/openmpi-1.1.4/lib/libopal.so.0 [0x2a9588366a]
[1] func:/lib64/tls/libpthread.so.0 [0x31c8e0c420]
[2] func:pwcond.x(local_1_+0x110e) [0x478778]
[3] func:pwcond.x(local_+0xab6) [0x474fdc]
[4] func:pwcond.x(do_cond_+0x8ed) [0x45a565]
[5] func:pwcond.x(MAIN__+0x48) [0x4584b4]
[6] func:pwcond.x(main+0x2a) [0x44c2a2]
[7] func:/lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x31c851c4bb]
[8] func:pwcond.x(free+0x52) [0x44c1ea]
*** End of error message ***
Segmentation fault
---

What may the problem be?

Thank you in advance.

Yours Wang





??
Wang Qinjing, Physics Department, 
Fudan University
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20081226/45d92099/attachment.htm