Re: [Pw_forum] pdos of MoS2

[Dr. Thomas Brumme]

Dear B. S. Bushan,

the pDOS is created via projection of the eigenfunctions on the atomic  
orbitals given
in the pseudopotential as those states are included in the  
calculation. You're using
pseudos with semicore states. Thus, for, e.g., Mo there are the 4s 4p  
4d 5s 5p states.
If you look at the energies for which you find states, you'll see that  
the states for
wfc#1 and wfc#3 are lower in energy than those for #2 and #4. All  
these informations
are usually printed at the beginning of the output of projwfc.x.

Cheerio

Thomas


Zitat von B S Bhushan :

> Dear Experts,
>
> I have calculated the pdos of MoS2 sheet... Where, I have observed two s
> orbitals and two p orbital pdos files for Mo. The no. of pdos files for d
> orbital is only one, though.
> The electron configuration of Mo is [Kr] 5s1 4d5. Then, How am I getting
> two s and two p pdos files ???
>
> The input scripts and the screen shot have been attached with  the mail.
>
> Awaiting your suggestions,
>
> Sincerely,
> B S Bhushan,
> Ph.D Scholar,
> ABV - Indian Institute of Information Technology and Management, Gwalior,
> India.

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.bru...@uni-leipzig.de

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[Pw_forum] pdos of MoS2

[B S Bhushan]

Dear Experts,

I have calculated the pdos of MoS2 sheet... Where, I have observed two s
orbitals and two p orbital pdos files for Mo. The no. of pdos files for d
orbital is only one, though.
The electron configuration of Mo is [Kr] 5s1 4d5. Then, How am I getting
two s and two p pdos files ???

The input scripts and the screen shot have been attached with  the mail.

Awaiting your suggestions,

Sincerely,
B S Bhushan,
Ph.D Scholar,
ABV - Indian Institute of Information Technology and Management, Gwalior,
India.


mos2_nscf.in
Description: Binary data


mos2.in
Description: Binary data


pdos_mos2.in
Description: Binary data


dos_mos2.in
Description: Binary data
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[Pw_forum] pDOS plot

[Anik Mondol]

Dear experts,

1. My system is a GaN Nanowire consisting 48 atoms , Ga(24)N(24) ; I have
done nscf calculation. I have , now, files like  pDOS_atm#1(Ga)_wfc#2(p).
And in this file an example data snippet is like :

# E (eV)   ldos(E)   pdos(E)pdos(E)pdos(E)
-18.594  0.331E-06  0.332E-07  0.224E-06  0.745E-07
-18.584  0.519E-06  0.527E-07  0.350E-06  0.116E-06
-18.574  0.804E-06  0.830E-07  0.541E-06  0.180E-06
-18.564  0.123E-05  0.129E-06  0.828E-06  0.276E-06
-18.554  0.187E-05  0.200E-06  0.125E-05  0.417E-06
-18.544  0.281E-05  0.305E-06  0.188E-05  0.625E-06
-18.534  0.417E-05  0.461E-06  0.278E-05  0.927E-06
-18.524  0.614E-05  0.690E-06  0.409E-05  0.136E-05
-18.514  0.893E-05  0.102E-05  0.593E-05  0.198E-05
-18.504  0.129E-04  0.150E-05  0.852E-05  0.284E-05
-18.494  0.183E-04  0.218E-05  0.121E-04  0.404E-05
-18.484  0.259E-04  0.314E-05  0.171E-04  0.568E-05
-18.474  0.361E-04  0.447E-05  0.237E-04  0.791E-05
-18.464  0.499E-04  0.631E-05  0.327E-04  0.109E-04
...

As far as I understand  this files provides me with for each atom , each
orbital contribution to band energy states. I want to plot s, p, d
contribution ( States/eV to energy plot ) . How can I plot that extracting
the data from this files ?

2. What is lowdin charge ?
And could you please explain me the significance of  the outputs like
Atom #  48: total charge =   5.2903, s =  1.2692,
 Atom #  48: total charge =   5.2903, p =  4.0221 ..


Anik Kumar Mondol
Bangladesh University of Engineering and Technology
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[Pw_forum] PDOS

[Jaret Qi]

Dear all,If I have a structure composed with two systems one is metallic and 
another semiconductor, then the Schottky barrier is observed. I am wonder if 
there is a way to distinguish PDOS of the individual systems composed the 
structure. Because when I use projwfc.x it gives PDOS of the whole structure, I 
need to separate these PDOS for system A and system B. 
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Re: [Pw_forum] PDOS error

[Giuseppe Mattioli]

I used to perform projwfc.x calculations after EXX without (particular) 
problems. My last attempt has been done with v.5.2.0 anyway.
HTH
Giuseppe

On Wednesday, May 11, 2016 12:23:42 PM Paolo Giannozzi wrote:
> If this happens in a large memory run, typically it means "out of memory".
> If not: I  am not sure projected DOS is implemented for hybrid and
> Hartree-Fock calculations
> 
> On Wed, May 11, 2016 at 12:17 PM, stefano <
> 
> stefano.di-sabat...@polytechnique.edu> wrote:
> > Dear all,
> > 
> > I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
> > I get the following error:
> > 
> > *** Error in `projwfc.x': malloc(): smallbin double linked list
> > corrupted: 0x02fb7590 ***
> > Program received signal SIGABRT: Process abort signal.
> > Backtrace for this error:
> > 
> > or
> > 
> > Program received signal SIGSEGV: Segmentation fault - invalid memory
> > reference.
> > 
> > What does it mean? In the case of the total dos instead I have no problem.
> > I tried to change some of the parameters but I always get an error from
> > projwfc.x.
> > 
> > 
> > Here follows the input files:
> > 
> > #!/bin/sh
> > 
> > #
> > # output in results_NiO_nm/
> > #
> > if [ ! -d results_NiO_nm ]; then
> > 
> > mkdir  results_NiO_nm
> > 
> > fi
> > 
> > # self-consistent calculation
> > cat > nio_nm.scf.in << EOF
> > 
> >   &control
> >   
> >  prefix='nio',
> >   
> >   /
> >   &system
> >   
> >  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
> >  ecutwfc = 30.0, ecutrho = 120.0,
> >  input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
> >  x_gamma_extrapolation = .TRUE.,
> >  ecutvcut=0.7,
> >  occupations='smearing', smearing='mp', degauss=0.02,
> >  nspin=1,
> >   
> >   /
> >   &electrons
> >   
> >  mixing_beta = 0.3
> >   
> >   /
> > 
> > CELL_PARAMETERS
> > 1 1 0
> > 1 0 1
> > 0 1 1
> > ATOMIC_SPECIES
> > 
> >   O1.  O.pbe-mt.UPF
> >   Ni   1.  Ni.pbe-mt_fhi.UPF
> > 
> > ATOMIC_POSITIONS crystal
> > 
> >   O  0.5 0.5 0.5
> >   Ni 0.0 0.0 0.0
> > 
> > K_POINTS automatic
> > 4 4 4 0 0 0
> > EOF
> > pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
> > 
> > 
> > # non self-consistent calculation
> > cat > nio_nm.nscf.in << EOF
> > 
> >   &control
> >   
> >  calculation='nscf'
> >  prefix='nio',
> >   
> >   /
> >   &system
> >   
> >  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
> >  ecutwfc = 30.0, ecutrho = 120.0,
> >  occupations='smearing', smearing='mp', degauss=0.02,
> >  nspin=1,
> >   
> >   /
> >   &electrons
> >   
> >  mixing_beta = 0.3
> >   
> >   /
> > 
> > CELL_PARAMETERS
> > 1 1 0
> > 1 0 1
> > 0 1 1
> > ATOMIC_SPECIES
> > 
> >   O1.  O.pbe-rrkjus.UPF
> >   Ni   1.  Ni.pbe-nd-rrkjus.UPF
> > 
> > ATOMIC_POSITIONS crystal
> > 
> >   O  0.5 0.5 0.5
> >   Ni 0.0 0.0 0.0
> > 
> > K_POINTS automatic
> > 8 8 8 0 0 0
> > EOF
> > pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
> > 
> > cat > nio.dos.in << EOF
> > 
> >   &dos
> >   
> >  prefix='nio'
> >  fildos='nio.dos'
> >  degauss = 0.007d0,
> >  ngauss = 0
> >  DeltaE=0.1
> >  Emin=-10
> >  Emax=40
> >   
> >   /
> > 
> > EOF
> > dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
> > 
> > 
> > cat > nio.pdos.in << EOF
> > 
> >   &projwfc
> >   
> >  prefix='nio'
> >  degauss = 0.007d0,
> >  ngauss = 0
> >  DeltaE=0.1
> >  Emin=-10
> >  Emax=40
> >   
> >   /
> > 
> > EOF
> > projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
> > 
> > mv nio.dos nio.pdos_* results_NiO_nm/
> > ___
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est la conservation des droits naturels et 
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   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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Re: [Pw_forum] PDOS error

[Paolo Giannozzi]

It works for me

Paolo


On Wed, May 11, 2016 at 12:23 PM, Paolo Giannozzi 
wrote:

> If this happens in a large memory run, typically it means "out of memory".
> If not: I  am not sure projected DOS is implemented for hybrid and
> Hartree-Fock calculations
>
> On Wed, May 11, 2016 at 12:17 PM, stefano <
> stefano.di-sabat...@polytechnique.edu> wrote:
>
>> Dear all,
>>
>> I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
>> I get the following error:
>>
>> *** Error in `projwfc.x': malloc(): smallbin double linked list
>> corrupted: 0x02fb7590 ***
>> Program received signal SIGABRT: Process abort signal.
>> Backtrace for this error:
>>
>> or
>>
>> Program received signal SIGSEGV: Segmentation fault - invalid memory
>> reference.
>>
>> What does it mean? In the case of the total dos instead I have no problem.
>> I tried to change some of the parameters but I always get an error from
>> projwfc.x.
>>
>>
>> Here follows the input files:
>>
>> #!/bin/sh
>> 
>> #
>> # output in results_NiO_nm/
>> #
>> if [ ! -d results_NiO_nm ]; then
>> mkdir  results_NiO_nm
>> fi
>>
>> # self-consistent calculation
>> cat > nio_nm.scf.in << EOF
>>   &control
>>  prefix='nio',
>>   /
>>   &system
>>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>>  ecutwfc = 30.0, ecutrho = 120.0,
>>  input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
>>  x_gamma_extrapolation = .TRUE.,
>>  ecutvcut=0.7,
>>  occupations='smearing', smearing='mp', degauss=0.02,
>>  nspin=1,
>>   /
>>   &electrons
>>  mixing_beta = 0.3
>>   /
>> CELL_PARAMETERS
>> 1 1 0
>> 1 0 1
>> 0 1 1
>> ATOMIC_SPECIES
>>   O1.  O.pbe-mt.UPF
>>   Ni   1.  Ni.pbe-mt_fhi.UPF
>> ATOMIC_POSITIONS crystal
>>   O  0.5 0.5 0.5
>>   Ni 0.0 0.0 0.0
>> K_POINTS automatic
>> 4 4 4 0 0 0
>> EOF
>> pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
>>
>>
>> # non self-consistent calculation
>> cat > nio_nm.nscf.in << EOF
>>   &control
>>  calculation='nscf'
>>  prefix='nio',
>>   /
>>   &system
>>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>>  ecutwfc = 30.0, ecutrho = 120.0,
>>  occupations='smearing', smearing='mp', degauss=0.02,
>>  nspin=1,
>>   /
>>   &electrons
>>  mixing_beta = 0.3
>>   /
>> CELL_PARAMETERS
>> 1 1 0
>> 1 0 1
>> 0 1 1
>> ATOMIC_SPECIES
>>   O1.  O.pbe-rrkjus.UPF
>>   Ni   1.  Ni.pbe-nd-rrkjus.UPF
>> ATOMIC_POSITIONS crystal
>>   O  0.5 0.5 0.5
>>   Ni 0.0 0.0 0.0
>> K_POINTS automatic
>> 8 8 8 0 0 0
>> EOF
>> pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
>>
>> cat > nio.dos.in << EOF
>>   &dos
>>  prefix='nio'
>>  fildos='nio.dos'
>>  degauss = 0.007d0,
>>  ngauss = 0
>>  DeltaE=0.1
>>  Emin=-10
>>  Emax=40
>>   /
>> EOF
>> dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
>>
>>
>> cat > nio.pdos.in << EOF
>>   &projwfc
>>  prefix='nio'
>>  degauss = 0.007d0,
>>  ngauss = 0
>>  DeltaE=0.1
>>  Emin=-10
>>  Emax=40
>>   /
>> EOF
>> projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
>>
>> mv nio.dos nio.pdos_* results_NiO_nm/
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>


-- 
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


results.tar.gz
Description: GNU Zip compressed data
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Re: [Pw_forum] PDOS error

[Paolo Giannozzi]

If this happens in a large memory run, typically it means "out of memory".
If not: I  am not sure projected DOS is implemented for hybrid and
Hartree-Fock calculations

On Wed, May 11, 2016 at 12:17 PM, stefano <
stefano.di-sabat...@polytechnique.edu> wrote:

> Dear all,
>
> I'm trying to plot the projected DOS of a Hartree-Fock calculation. But
> I get the following error:
>
> *** Error in `projwfc.x': malloc(): smallbin double linked list
> corrupted: 0x02fb7590 ***
> Program received signal SIGABRT: Process abort signal.
> Backtrace for this error:
>
> or
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> What does it mean? In the case of the total dos instead I have no problem.
> I tried to change some of the parameters but I always get an error from
> projwfc.x.
>
>
> Here follows the input files:
>
> #!/bin/sh
> 
> #
> # output in results_NiO_nm/
> #
> if [ ! -d results_NiO_nm ]; then
> mkdir  results_NiO_nm
> fi
>
> # self-consistent calculation
> cat > nio_nm.scf.in << EOF
>   &control
>  prefix='nio',
>   /
>   &system
>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>  ecutwfc = 30.0, ecutrho = 120.0,
>  input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
>  x_gamma_extrapolation = .TRUE.,
>  ecutvcut=0.7,
>  occupations='smearing', smearing='mp', degauss=0.02,
>  nspin=1,
>   /
>   &electrons
>  mixing_beta = 0.3
>   /
> CELL_PARAMETERS
> 1 1 0
> 1 0 1
> 0 1 1
> ATOMIC_SPECIES
>   O1.  O.pbe-mt.UPF
>   Ni   1.  Ni.pbe-mt_fhi.UPF
> ATOMIC_POSITIONS crystal
>   O  0.5 0.5 0.5
>   Ni 0.0 0.0 0.0
> K_POINTS automatic
> 4 4 4 0 0 0
> EOF
> pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out
>
>
> # non self-consistent calculation
> cat > nio_nm.nscf.in << EOF
>   &control
>  calculation='nscf'
>  prefix='nio',
>   /
>   &system
>  ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
>  ecutwfc = 30.0, ecutrho = 120.0,
>  occupations='smearing', smearing='mp', degauss=0.02,
>  nspin=1,
>   /
>   &electrons
>  mixing_beta = 0.3
>   /
> CELL_PARAMETERS
> 1 1 0
> 1 0 1
> 0 1 1
> ATOMIC_SPECIES
>   O1.  O.pbe-rrkjus.UPF
>   Ni   1.  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS crystal
>   O  0.5 0.5 0.5
>   Ni 0.0 0.0 0.0
> K_POINTS automatic
> 8 8 8 0 0 0
> EOF
> pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out
>
> cat > nio.dos.in << EOF
>   &dos
>  prefix='nio'
>  fildos='nio.dos'
>  degauss = 0.007d0,
>  ngauss = 0
>  DeltaE=0.1
>  Emin=-10
>  Emax=40
>   /
> EOF
> dos.x < nio.dos.in > results_NiO_nm/nio.dos.out
>
>
> cat > nio.pdos.in << EOF
>   &projwfc
>  prefix='nio'
>  degauss = 0.007d0,
>  ngauss = 0
>  DeltaE=0.1
>  Emin=-10
>  Emax=40
>   /
> EOF
> projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out
>
> mv nio.dos nio.pdos_* results_NiO_nm/
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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] PDOS error

[stefano]

Dear all,

I'm trying to plot the projected DOS of a Hartree-Fock calculation. But 
I get the following error:

*** Error in `projwfc.x': malloc(): smallbin double linked list 
corrupted: 0x02fb7590 ***
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:

or

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

What does it mean? In the case of the total dos instead I have no problem.
I tried to change some of the parameters but I always get an error from 
projwfc.x.


Here follows the input files:

#!/bin/sh

#
# output in results_NiO_nm/
#
if [ ! -d results_NiO_nm ]; then
mkdir  results_NiO_nm
fi

# self-consistent calculation
cat > nio_nm.scf.in << EOF
  &control
 prefix='nio',
  /
  &system
 ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
 ecutwfc = 30.0, ecutrho = 120.0,
 input_dft='hf', nqx1 = 1, nqx2 = 1, nqx3 = 1,
 x_gamma_extrapolation = .TRUE.,
 ecutvcut=0.7,
 occupations='smearing', smearing='mp', degauss=0.02,
 nspin=1,
  /
  &electrons
 mixing_beta = 0.3
  /
CELL_PARAMETERS
1 1 0
1 0 1
0 1 1
ATOMIC_SPECIES
  O1.  O.pbe-mt.UPF
  Ni   1.  Ni.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
  O  0.5 0.5 0.5
  Ni 0.0 0.0 0.0
K_POINTS automatic
4 4 4 0 0 0
EOF
pw.x < nio_nm.scf.in  > results_NiO_nm/nio.scfHF.out


# non self-consistent calculation
cat > nio_nm.nscf.in << EOF
  &control
 calculation='nscf'
 prefix='nio',
  /
  &system
 ibrav=  0, celldm(1)=3.9468, nat=  2, ntyp= 2,
 ecutwfc = 30.0, ecutrho = 120.0,
 occupations='smearing', smearing='mp', degauss=0.02,
 nspin=1,
  /
  &electrons
 mixing_beta = 0.3
  /
CELL_PARAMETERS
1 1 0
1 0 1
0 1 1
ATOMIC_SPECIES
  O1.  O.pbe-rrkjus.UPF
  Ni   1.  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
  O  0.5 0.5 0.5
  Ni 0.0 0.0 0.0
K_POINTS automatic
8 8 8 0 0 0
EOF
pw.x < nio_nm.nscf.in  > results_NiO_nm/nio.nscf.out

cat > nio.dos.in << EOF
  &dos
 prefix='nio'
 fildos='nio.dos'
 degauss = 0.007d0,
 ngauss = 0
 DeltaE=0.1
 Emin=-10
 Emax=40
  /
EOF
dos.x < nio.dos.in > results_NiO_nm/nio.dos.out


cat > nio.pdos.in << EOF
  &projwfc
 prefix='nio'
 degauss = 0.007d0,
 ngauss = 0
 DeltaE=0.1
 Emin=-10
 Emax=40
  /
EOF
projwfc.x < nio.pdos.in > results_NiO_nm/nio.pdos.out

mv nio.dos nio.pdos_* results_NiO_nm/
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Re: [Pw_forum] pdos

[stefano de gironcoli]

it is explained in the projwfc.x input documentation

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC

stefano

On 07/05/2016 21:37, ashkan shekaari wrote:

Dear experts,

in quantum mechanics, the quantum number *m* is between *-l *and* l *: 
-l<=m<=l


and so m=-1, 0, +1 for l=1. but in the output of a pdos calculation, 
values of m


are seen as follows:

 state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
 state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
 state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
 state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
 state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)

Is, for example,  (l=2 , m= 1) equivalent to m=-2 or

 (l=2 m= 1)-->  m=-2
 (l=2 m= 2)-->  m=-1
  (l=2 m= 3)-->  m=0
  (l=2 m= 4)-->  m=1
  (l=2 m= 5)-->  m=2

?

*--*
/All the best,/
/Ashkan Shekaari/
/Plasma Physics Research Center, Science and Research Branch, /
/I A U, 14778-93855 Tehran, Iran./

On Sun, May 8, 2016 at 12:06 AM, ashkan shekaari > wrote:


Dear experts,

in quantum mechanics, the quantum number *m* is between *-l *and*l
*: -l<=m<=l

and so m=-1, 0, +1. but in the output of a pdos calculation,
values of m

are seen as follows:

 state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
 state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
 state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
 state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
 state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)

Is, for example,  (l=2 , m= 1) equivalent to m=-2 or

 (l=2 m= 1)-->  m=-2
 (l=2 m= 2)-->  m=-1
  (l=2 m= 3)-->  m=0
  (l=2 m= 4)-->  m=1
  (l=2 m= 5)-->  m=2

?

*--*
/All the best,/
/Ashkan Shekaari/
/Plasma Physics Research Center, Science and Research Branch, /
/I A U, 14778-93855 Tehran, Iran./




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Re: [Pw_forum] pdos

[Ari P Seitsonen]

Dear Ashkan Shekaari,

  Please check the documentation, for example in 
/PP/Doc/INPUT_PROJWFC.def:


  text {
  Order of m-components for each l in the output:
1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), 
sin(l*phi)
  where phi is the polar angle:x=r cos(theta)cos(phi), y=r 
cos(theta)sin(phi)
  This is determined in file flib/ylmr2.f90 that calculates spherical 
harmonics.

  for l=1:
1 pz (m=0)
2 px (real combination of m=+/-1 with cosine)
3 py (real combination of m=+/-1 with sine)

  for l=2:
1 dz2(m=0)
2 dzx(real combination of m=+/-1 with cosine)
3 dzy(real combination of m=+/-1 with sine)
4 dx2-y2 (real combination of m=+/-2 with cosine)
5 dxy(real combination of m=+/-2 with sine)
}

Greetings from Paris,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Sun, 8 May 2016, ashkan shekaari wrote:


Dear experts,
in quantum mechanics, the quantum number m is between -l and l : -l<=m<=l

and so m=-1, 0, +1 for l=1. but in the output of a pdos calculation, values of 
m 

are seen as follows:

     state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
     state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
     state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
     state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
     state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)

Is, for example,  (l=2 , m= 1) equivalent to m=-2 or 

     (l=2 m= 1)-->  m=-2
     (l=2 m= 2)-->  m=-1
      (l=2 m= 3)-->  m=0
      (l=2 m= 4)-->  m=1
      (l=2 m= 5)-->  m=2

?

--
All the best,
Ashkan Shekaari
Plasma Physics Research Center, Science and Research Branch, 
I A U, 14778-93855 Tehran, Iran.

On Sun, May 8, 2016 at 12:06 AM, ashkan shekaari  wrote:
  Dear experts,
in quantum mechanics, the quantum number m is between -l and l : -l<=m<=l

and so m=-1, 0, +1. but in the output of a pdos calculation, values of m 

are seen as follows:

     state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
     state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
     state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
     state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
     state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)

Is, for example,  (l=2 , m= 1) equivalent to m=-2 or 

     (l=2 m= 1)-->  m=-2
     (l=2 m= 2)-->  m=-1
      (l=2 m= 3)-->  m=0
      (l=2 m= 4)-->  m=1
      (l=2 m= 5)-->  m=2

?

--
All the best,
Ashkan Shekaari
Plasma Physics Research Center, Science and Research Branch, 
I A U, 14778-93855 Tehran, Iran.



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Re: [Pw_forum] pdos

[ashkan shekaari]

Dear experts,

in quantum mechanics, the quantum number *m* is between *-l *and* l *:
-l<=m<=l

and so m=-1, 0, +1 for l=1. but in the output of a pdos calculation, values
of m

are seen as follows:

 state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
 state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
 state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
 state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
 state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)

Is, for example,  (l=2 , m= 1) equivalent to m=-2 or

 (l=2 m= 1)-->  m=-2
 (l=2 m= 2)-->  m=-1
  (l=2 m= 3)-->  m=0
  (l=2 m= 4)-->  m=1
  (l=2 m= 5)-->  m=2

?

*--*
*All the best,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, 14778-93855 Tehran, Iran.*

On Sun, May 8, 2016 at 12:06 AM, ashkan shekaari  wrote:

> Dear experts,
>
> in quantum mechanics, the quantum number *m* is between *-l *and* l *:
> -l<=m<=l
>
> and so m=-1, 0, +1. but in the output of a pdos calculation, values of m
>
> are seen as follows:
>
>  state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
>  state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
>  state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
>  state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
>  state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)
>
> Is, for example,  (l=2 , m= 1) equivalent to m=-2 or
>
>  (l=2 m= 1)-->  m=-2
>  (l=2 m= 2)-->  m=-1
>   (l=2 m= 3)-->  m=0
>   (l=2 m= 4)-->  m=1
>   (l=2 m= 5)-->  m=2
>
> ?
>
> *--*
> *All the best,*
> *Ashkan Shekaari*
> *Plasma Physics Research Center, Science and Research Branch, *
> *I A U, 14778-93855 Tehran, Iran.*
>
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[Pw_forum] pdos

[ashkan shekaari]

Dear experts,

in quantum mechanics, the quantum number *m* is between *-l *and* l *:
-l<=m<=l

and so m=-1, 0, +1. but in the output of a pdos calculation, values of m

are seen as follows:

 state #   9: atom   1 (Mo ), wfc  5 (l=2 m= 1)
 state #  10: atom   1 (Mo ), wfc  5 (l=2 m= 2)
 state #  11: atom   1 (Mo ), wfc  5 (l=2 m= 3)
 state #  12: atom   1 (Mo ), wfc  5 (l=2 m= 4)
 state #  13: atom   1 (Mo ), wfc  5 (l=2 m= 5)

Is, for example,  (l=2 , m= 1) equivalent to m=-2 or

 (l=2 m= 1)-->  m=-2
 (l=2 m= 2)-->  m=-1
  (l=2 m= 3)-->  m=0
  (l=2 m= 4)-->  m=1
  (l=2 m= 5)-->  m=2

?

*--*
*All the best,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, 14778-93855 Tehran, Iran.*
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Re: [Pw_forum] PDOS output for spin-orbit calculation

[Henry J Seeley]

Thank you for your swift reply.

I tried looking through the input file description, and I did not 
understand exactly what I was reading. I was under the impression that 
the section titled "Orbital Order" was only for non-spin orbit 
calculations. I think my understanding of total angular momentum is 
hurting me here.

Is there a way to project the wavefunctions I obtained from a spin-orbit 
scf onto the classical AO states (px,py,pz) using projwfc.x?

Thank you,
Hank Seeley


On 2015/10/09 13:48, Mohsen Modaresi wrote:
> Hi Hank,
> 
> In the end of projwfc input filediscription you can find enough
> usefull information about the order of mi states.
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html
> [2]
> 
> Also you should know in the presence of SOC the PDOS is some how more
> complicated and spherical harminics are not eigen states of system and
> QE uses total angular momentum (j), please see,
> A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106
> 
> Best,
> 
> On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley 
> wrote:
> 
>> Dear Users,
>> 
>> I'm having some difficulty understanding the what the output files
>> from
>> projwfc.x are actually showing. I've searched through the forum and
>> couldn't find a very informative answer regarding this question.
>> The
>> projwfc.x input file documentation is not very helpful either, but
>> perhaps my understanding of total angular momentum eigenfunctions
>> is the
>> limiting factor.
>> 
>> I currently have output files named (for example):
>> prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)
>> 
>> With data headers:
>> # E(eV) ldos(E) pdos(E)_1 pdos(E)_2 pdos(E)_3 pdos(E)_4
>> 
>> Now the first two columns are easy to understand, but the remaining
>> four
>> don't make sense to me. I've gathered that they refer to different
>> m_j
>> states, but they are labeled 1,2,3,4 and this confuses me. Also,
>> #'s 1/4
>> are identical, as are 2/3. I'm assuming this is because I didn't
>> specify
>> a starting magnetization.
>> 
>> What exactly do these four pdos atomic states represent?
>> 
>> Thank you very much,
>> Hank Seeley
>> Chemistry PhD student
>> University of Oregon
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum [1]
> 
> --
> 
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad,
> Iran.
> Phone +98-9133452131
> 
> Links:
> --
> [1] http://pwscf.org/mailman/listinfo/pw_forum
> [2] 
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html
> 
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Re: [Pw_forum] PDOS output for spin-orbit calculation

[Mohsen Modaresi]

Hi Hank,

In the end of projwfc input filediscription you can find enough usefull
information about the order of mi states.
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html

Also you should know in the presence of SOC the PDOS is some how more
complicated and spherical harminics are not eigen states of system and QE
uses total angular momentum (j), please see,
A. Dal Corso, A.M. Conte, Phys. Rev. B 71 (2005) 115106

Best,

On Fri, Oct 9, 2015 at 11:44 PM, Henry J Seeley  wrote:

> Dear Users,
>
> I'm having some difficulty understanding the what the output files from
> projwfc.x are actually showing. I've searched through the forum and
> couldn't find a very informative answer regarding this question. The
> projwfc.x input file documentation is not very helpful either, but
> perhaps my understanding of total angular momentum eigenfunctions is the
> limiting factor.
>
> I currently have output files named (for example):
> prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)
>
> With data headers:
> # E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4
>
> Now the first two columns are easy to understand, but the remaining four
> don't make sense to me. I've gathered that they refer to different m_j
> states, but they are labeled 1,2,3,4 and this confuses me. Also, #'s 1/4
> are identical, as are 2/3. I'm assuming this is because I didn't specify
> a starting magnetization.
>
> What exactly do these four pdos atomic states represent?
>
>
> Thank you very much,
> Hank Seeley
> Chemistry PhD student
> University of Oregon
> ___
> Pw_forum mailing list
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>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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[Pw_forum] PDOS output for spin-orbit calculation

[Henry J Seeley]

Dear Users,

I'm having some difficulty understanding the what the output files from 
projwfc.x are actually showing. I've searched through the forum and 
couldn't find a very informative answer regarding this question. The 
projwfc.x input file documentation is not very helpful either, but 
perhaps my understanding of total angular momentum eigenfunctions is the 
limiting factor.

I currently have output files named (for example):
prefix.pdos_atm#1(Pb)_wfc#3(p_j1.5)

With data headers:
# E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4

Now the first two columns are easy to understand, but the remaining four 
don't make sense to me. I've gathered that they refer to different m_j 
states, but they are labeled 1,2,3,4 and this confuses me. Also, #'s 1/4 
are identical, as are 2/3. I'm assuming this is because I didn't specify 
a starting magnetization.

What exactly do these four pdos atomic states represent?


Thank you very much,
Hank Seeley
Chemistry PhD student
University of Oregon
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Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[Juliana Morbec]

Dear Stefano.

Thank you very much for your help.
I will check the pdos of individual atoms.

Best wishes,

Juliana

On Sat, Oct 3, 2015 at 1:35 PM stefano de gironcoli 
wrote:

> dear Juliana,
>
> Is the system metallic or does your calculation have a gap?
>
> The charges and magnetization values on different atoms are not exactly
> the same so it seams that they are not in equivalent positions. So they
> could have non equivalent pdos.
> Have you examined pdos of individual atoms ?
>
> The total magnetization comes from the partially filled 4f electrons of Ce.
> If the system has a gap then exactly one f-related band would be fully
> occupied in the up and dw bands and the total magnetization would be 0 even
> if the individual atoms are not
> equivalent. If there is no gap a complete compensation between up and dw
> states is more strange.
>
>
> stefano
>
>
> On 03/10/2015 19:32, Juliana Morbec wrote:
>
> Dear Stefano.
>
> Thanks for your reply.
> I am using wf_collect = .true. and the same number of processors for both
> pw.x and projwfc.x calculations:
>  Parallel version (MPI), running on80 processors
>  K-points division: npool =  10
>  R & G space division:  proc/nbgrp/npool/nimage =   8
>  wavefunctions fft division:  fft and procs/group =   4  2
>
> I tried versions v.5.2.0 and v.5.1.1. In both cases I got total
> magnetization equal to zero:
>
>  Magnetic moment per site:
>  atom:1charge:6.0865magn:   -0.0022constr:
>  0.
>  atom:2charge:6.2503magn:0.0063constr:
>  0.
>  atom:3charge:7.1620magn:0.9237constr:
>  0.
>  atom:4charge:6.2496magn:   -0.0045constr:
>  0.
>  atom:5charge:7.1708magn:   -0.9309constr:
>  0.
>
>  total magnetization   = 0.00 Bohr mag/cell
>  absolute magnetization= 2.13 Bohr mag/cell
>
> but in the pdos.dat.pdos_tot pdos-up is different from pdos-down:
>
> # E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
> -21.980  0.181E-04  0.835E-05  0.181E-04  0.835E-05
> -21.930  0.128E-02  0.689E-03  0.128E-02  0.689E-03
> -21.880  0.342E-01  0.212E-01  0.342E-01  0.212E-01
> -21.830  0.361E+00  0.256E+00  0.361E+00  0.256E+00
> -21.780  0.170E+01  0.135E+01  0.170E+01  0.135E+01
> -21.730  0.434E+01  0.374E+01  0.434E+01  0.374E+01
> -21.680  0.658E+01  0.627E+01  0.658E+01  0.627E+01
> -21.630  0.509E+01  0.570E+01  0.509E+01  0.570E+01
> -21.580  0.167E+01  0.228E+01  0.167E+01  0.228E+01
> -21.530  0.210E+00  0.355E+00  0.210E+00  0.355E+00
> ...
>
> In the input file I am trying the AFM configuration:
>
>   nspin = 2
>   starting_magnetization(1) = 1.0
>   starting_magnetization(2) = -1.0
>
> where species 1 and 2 are Ce atoms (Ce1 and Ce2).
>
> As the total_magnetization is equal to zero, I was expecting to obtain
> pdos-up = pdos-down. I don't understand what I am doing wrong. I really
> appreciate any help you can provide.
>
> Best wishes,
>
> Juliana Morbec
>
> On Sat, Oct 3, 2015 at 1:39 AM stefano de gironcoli 
> wrote:
>
>> A recent commit on SVN says:
>> 'When pw was run with different nproc and twfcollect was not true, the
>> code was still running without giving error and was executing wrongly with
>> missing data.Thanks to Hande Toffoli for reporting.'
>>
>> A run time check has been added on the SVN version as of yesterday.
>>
>> Are you using twfcollect option or are you sure you are using the same
>> parallel configuration
>> in the pw.x and in the pp.x calculation ?
>>
>> HTH
>>
>> stefano
>>
>>
>>
>> On 03/10/2015 04:29, Juliana Morbec wrote:
>>
>> Hello.
>>
>> I am computing pdos of AFM Ce2O3, and although I obtained total magnetic
>> moment equal to zero, the pdos up is different from pdos down. Does anyone
>> have any idea why this happens?
>>
>> I really appreciate any help.
>>
>> Best,
>>
>> Juliana Morbec
>> Postdoc
>> University of Chicago
>>
>>
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>
>
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Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[stefano de gironcoli]

dear Juliana,

Is the system metallic or does your calculation have a gap?

The charges and magnetization values on different atoms are not exactly 
the same so it seams that they are not in equivalent positions. So they 
could have non equivalent pdos.

Have you examined pdos of individual atoms ?

The total magnetization comes from the partially filled 4f electrons of Ce.
If the system has a gap then exactly one f-related band would be fully 
occupied in the up and dw bands and the total magnetization would be 0 
even if the individual atoms are not
equivalent. If there is no gap a complete compensation between up and dw 
states is more strange.


stefano

On 03/10/2015 19:32, Juliana Morbec wrote:

Dear Stefano.

Thanks for your reply.
I am using wf_collect = .true. and the same number of processors for 
both pw.x and projwfc.x calculations:

 Parallel version (MPI), running on80 processors
 K-points division: npool =  10
 R & G space division:  proc/nbgrp/npool/nimage =   8
 wavefunctions fft division:  fft and procs/group = 4  2

I tried versions v.5.2.0 and v.5.1.1. In both cases I got total 
magnetization equal to zero:


 Magnetic moment per site:
 atom:1charge:6.0865magn:   -0.0022  constr:0.
 atom:2charge:6.2503magn:0.0063  constr:0.
 atom:3charge:7.1620magn:0.9237  constr:0.
 atom:4charge:6.2496magn:   -0.0045  constr:0.
 atom:5charge:7.1708magn:   -0.9309  constr:0.

 total magnetization   = 0.00 Bohr mag/cell
 absolute magnetization= 2.13 Bohr mag/cell

but in the pdos.dat.pdos_tot pdos-up is different from pdos-down:

# E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
-21.980  0.181E-04  0.835E-05  0.181E-04  0.835E-05
-21.930  0.128E-02  0.689E-03  0.128E-02  0.689E-03
-21.880  0.342E-01  0.212E-01  0.342E-01  0.212E-01
-21.830  0.361E+00  0.256E+00  0.361E+00  0.256E+00
-21.780  0.170E+01  0.135E+01  0.170E+01  0.135E+01
-21.730  0.434E+01  0.374E+01  0.434E+01  0.374E+01
-21.680  0.658E+01  0.627E+01  0.658E+01  0.627E+01
-21.630  0.509E+01  0.570E+01  0.509E+01  0.570E+01
-21.580  0.167E+01  0.228E+01  0.167E+01  0.228E+01
-21.530  0.210E+00  0.355E+00  0.210E+00  0.355E+00
...

In the input file I am trying the AFM configuration:

  nspin = 2
  starting_magnetization(1) = 1.0
  starting_magnetization(2) = -1.0

where species 1 and 2 are Ce atoms (Ce1 and Ce2).

As the total_magnetization is equal to zero, I was expecting to obtain 
pdos-up = pdos-down. I don't understand what I am doing wrong. I 
really appreciate any help you can provide.


Best wishes,

Juliana Morbec

On Sat, Oct 3, 2015 at 1:39 AM stefano de gironcoli > wrote:


A recent commit on SVN says:
'When pw was run with different nproc and twfcollect was not true,
the code was still running without giving error and was executing
wrongly with missing data.Thanks to Hande Toffoli for reporting.'

A run time check has been added on the SVN version as of yesterday.

Are you using twfcollect option or are you sure you are using the
same parallel configuration
in the pw.x and in the pp.x calculation ?

HTH

stefano



On 03/10/2015 04:29, Juliana Morbec wrote:

Hello.

I am computing pdos of AFM Ce2O3, and although I obtained total
magnetic moment equal to zero, the pdos up is different from pdos
down. Does anyone have any idea why this happens?

I really appreciate any help.

Best,

Juliana Morbec
Postdoc
University of Chicago


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Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[Juliana Morbec]

Dear Stefano.

Thanks for your reply.
I am using wf_collect = .true. and the same number of processors for both
pw.x and projwfc.x calculations:
 Parallel version (MPI), running on80 processors
 K-points division: npool =  10
 R & G space division:  proc/nbgrp/npool/nimage =   8
 wavefunctions fft division:  fft and procs/group =   4  2

I tried versions v.5.2.0 and v.5.1.1. In both cases I got total
magnetization equal to zero:

 Magnetic moment per site:
 atom:1charge:6.0865magn:   -0.0022constr:0.
 atom:2charge:6.2503magn:0.0063constr:0.
 atom:3charge:7.1620magn:0.9237constr:0.
 atom:4charge:6.2496magn:   -0.0045constr:0.
 atom:5charge:7.1708magn:   -0.9309constr:0.

 total magnetization   = 0.00 Bohr mag/cell
 absolute magnetization= 2.13 Bohr mag/cell

but in the pdos.dat.pdos_tot pdos-up is different from pdos-down:

# E (eV)  dosup(E)   dosdw(E)  pdosup(E)  pdosdw(E)
-21.980  0.181E-04  0.835E-05  0.181E-04  0.835E-05
-21.930  0.128E-02  0.689E-03  0.128E-02  0.689E-03
-21.880  0.342E-01  0.212E-01  0.342E-01  0.212E-01
-21.830  0.361E+00  0.256E+00  0.361E+00  0.256E+00
-21.780  0.170E+01  0.135E+01  0.170E+01  0.135E+01
-21.730  0.434E+01  0.374E+01  0.434E+01  0.374E+01
-21.680  0.658E+01  0.627E+01  0.658E+01  0.627E+01
-21.630  0.509E+01  0.570E+01  0.509E+01  0.570E+01
-21.580  0.167E+01  0.228E+01  0.167E+01  0.228E+01
-21.530  0.210E+00  0.355E+00  0.210E+00  0.355E+00
...

In the input file I am trying the AFM configuration:

  nspin = 2
  starting_magnetization(1) = 1.0
  starting_magnetization(2) = -1.0

where species 1 and 2 are Ce atoms (Ce1 and Ce2).

As the total_magnetization is equal to zero, I was expecting to obtain
pdos-up = pdos-down. I don't understand what I am doing wrong. I really
appreciate any help you can provide.

Best wishes,

Juliana Morbec

On Sat, Oct 3, 2015 at 1:39 AM stefano de gironcoli 
wrote:

> A recent commit on SVN says:
> 'When pw was run with different nproc and twfcollect was not true, the
> code was still running without giving error and was executing wrongly with
> missing data.Thanks to Hande Toffoli for reporting.'
>
> A run time check has been added on the SVN version as of yesterday.
>
> Are you using twfcollect option or are you sure you are using the same
> parallel configuration
> in the pw.x and in the pp.x calculation ?
>
> HTH
>
> stefano
>
>
>
> On 03/10/2015 04:29, Juliana Morbec wrote:
>
> Hello.
>
> I am computing pdos of AFM Ce2O3, and although I obtained total magnetic
> moment equal to zero, the pdos up is different from pdos down. Does anyone
> have any idea why this happens?
>
> I really appreciate any help.
>
> Best,
>
> Juliana Morbec
> Postdoc
> University of Chicago
>
>
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Re: [Pw_forum] pdos-up different from pdos-down for AFM systems

[stefano de gironcoli]

A recent commit on SVN says:
'When pw was run with different nproc and twfcollect was not true, the 
code was still running without giving error and was executing wrongly 
with missing data.Thanks to Hande Toffoli for reporting.'


A run time check has been added on the SVN version as of yesterday.

Are you using twfcollect option or are you sure you are using the same 
parallel configuration

in the pw.x and in the pp.x calculation ?

HTH

stefano


On 03/10/2015 04:29, Juliana Morbec wrote:

Hello.

I am computing pdos of AFM Ce2O3, and although I obtained total 
magnetic moment equal to zero, the pdos up is different from pdos 
down. Does anyone have any idea why this happens?


I really appreciate any help.

Best,

Juliana Morbec
Postdoc
University of Chicago


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[Pw_forum] pdos-up different from pdos-down for AFM systems

[Juliana Morbec]

Hello.

I am computing pdos of AFM Ce2O3, and although I obtained total magnetic
moment equal to zero, the pdos up is different from pdos down. Does anyone
have any idea why this happens?

I really appreciate any help.

Best,

Juliana Morbec
Postdoc
University of Chicago
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Re: [Pw_forum] pdos calculation for lithium -creates 2p orbital output file -impossible

[Giovanni Cantele]

It is indeed possible The projection is done onto the atomic wave functions 
that are present in the pseudo potential file. It is not mandatory to build the 
pseudo potential of an atom using the ground-state configuration. In some 
cases, it can be recommended (if not mandatory!) to generate the pseudo 
potential using an atomic configuration other that the atomic ground state, to 
improve or guarantee transferability.

So, browsing for example one of the Li pseudo potentials I found on the QE web 
site, that is, Li.bp-s-van_ak.UPF, you might find that the pseudo was generated 
using an atomic configuration as follows:

1s —> occupation : 2.00
2s —> occupation : 0.80
2p —> occupation : 0.20

That pseudo indeed contains information also on the 2p state atomic wave 
function of Li (see the bottom of the file), and any projwfc.x run would also 
output the projection onto the 2p state.

Giovanni


> On 22 Jul 2015, at 08:25, Raj kamal  wrote:
> 
> hi every one
>   in my one of lithium adsorbed graphene system , i calculated pdos . 
> output file creates 1s orbital and 2p orbital file .i dont understand why 
> lithium atom generates p orbital pdos file.below i attach outputs of 
> this.please explain one ...thanks in advance.
> 
> &projwfc
> outdir = '/home/kathirvel/espresso/tmp/'
> prefix = '100lidscf' ,
> ngauss=1,
> degauss=0.02,
> io_choice='both'
> Emin=-25.0, Emax=25.0, DeltaE=0.05
> /
> 
> 
> output
> 100lidscf.pdos_atm#109(Li)_wfc#1(s)
> 
> # E (eV)   ldos(E)   pdos(E)
> -19.331 -0.392E-06 -0.392E-06
> -19.281 -0.102E-05 -0.102E-05
> -19.231 -0.244E-05 -0.244E-05
> -19.181 -0.543E-05 -0.543E-05
> -19.131 -0.111E-04 -0.111E-04
> -19.081 -0.209E-04 -0.209E-04
> -19.031 -0.359E-04 -0.359E-04
> -18.981 -0.557E-04 -0.557E-04
> -18.931 -0.766E-04 -0.766E-04
> -18.881 -0.901E-04 -0.901E-04
> -18.831 -0.812E-04 -0.812E-04
> -18.781 -0.300E-04 -0.300E-04
> -18.731  0.847E-04  0.847E-04
> -18.681  0.280E-03  0.280E-03
> -18.631  0.562E-03  0.562E-03
> -18.581  0.924E-03  0.924E-03
> -18.531  0.134E-02  0.134E-02
> -18.481  0.178E-02  0.178E-02
> -18.431  0.219E-02  0.219E-02
> -18.381  0.254E-02  0.254E-02
> -18.331  0.277E-02  0.277E-02
> -18.281  0.288E-02  0.288E-02
> -18.231  0.284E-02  0.284E-02
> -18.181  0.268E-02  0.268E-02
> -18.131  0.242E-02  0.242E-02
> -18.081  0.213E-02  0.213E-02
> -18.031  0.185E-02  0.185E-02
> -17.981  0.164E-02  0.164E-02
> -17.931  0.155E-02  0.155E-02
> -17.881  0.164E-02  0.164E-02
> -17.831  0.194E-02  0.194E-02
> -17.781  0.250E-02  0.250E-02
> -17.731  0.330E-02  0.330E-02
> -17.681  0.432E-02  0.432E-02
> -17.631  0.548E-02  0.548E-02
> -17.581  0.670E-02  0.670E-02
> -17.531  0.787E-02  0.787E-02
> -17.481  0.891E-02  0.891E-02
> -17.431  0.969E-02  0.969E-02
> -17.381  0.102E-01  0.102E-01
> -17.331  0.103E-01  0.103E-01
> -17.281  0.102E-01  0.102E-01
> -17.231  0.983E-02  0.983E-02
> -17.181  0.930E-02  0.930E-02
> -17.131  0.866E-02  0.866E-02
> -17.081  0.795E-02  0.795E-02
> -17.031  0.722E-02  0.722E-02
> -16.981  0.647E-02  0.647E-02
> -16.931  0.573E-02  0.573E-02
> -16.881  0.501E-02  0.501E-02
> -16.831  0.433E-02  0.433E-02
> -16.781  0.372E-02  0.372E-02
> -16.731  0.324E-02  0.324E-02
> -16.681  0.297E-02  0.297E-02
> -16.631  0.299E-02  0.299E-02
> -16.581  0.340E-02  0.340E-02
> -16.531  0.429E-02  0.429E-02
> -16.481  0.572E-02  0.572E-02
> -16.431  0.769E-02  0.769E-02
> -16.381  0.101E-01  0.101E-01
> -16.331  0.128E-01  0.128E-01
> -16.281  0.156E-01  0.156E-01
> -16.231  0.179E-01  0.179E-01
> -16.181  0.196E-01  0.196E-01
> -16.131  0.203E-01  0.203E-01
> -16.081  0.199E-01  0.199E-01
> -16.031  0.184E-01  0.184E-01
> -15.981  0.160E-01  0.160E-01
> -15.931  0.130E-01  0.130E-01
> -15.881  0.101E-01  0.101E-01
> -15.831  0.739E-02  0.739E-02
> -15.781  0.538E-02  0.538E-02
> -15.731  0.418E-02  0.418E-02
> -15.681  0.376E-02  0.376E-02
> -15.631  0.394E-02  0.394E-02
> -15.581  0.442E-02  0.442E-02
> -15.531  0.492E-02  0.492E-02
> -15.481  0.519E-02  0.519E-02
> -15.431  0.511E-02  0.511E-02
> -15.381  0.466E-02  0.466E-02
> -15.331  0.392E-02  0.392E-02
> -15.281  0.302E-02  0.302E-02
> -15.231  0.211E-02  0.211E-02
> -15.181  0.131E-02  0.131E-02
> -15.131  0.724E-03  0.724E-03
> -15.081  0.366E-03  0.366E-03
> -15.031  0.222E-03  0.222E-03
> -14.981  0.249E-03  0.249E-03
> -14.931  0.401E-03  0.401E-03
> -14.881  0.643E-03  0.643E-03
> -14.831  0.948E-03  0.948E-03
> -14.781  0.129E-02  0.129E-02
> -14.731  0.165E-02  0.165E-02
> -14.681  0.197E-02  0.197E-02
> -14.631  0.221E-02  0.221E-02
> -14.581  0.234E-02  0.234E-02
> -14.531  0.232E-02  0.232E-02
> -14.481  0.218E-02  0.218E-02
> -14.431  0.193E-02  0.193E-02
> -14.381  0.164E-02  0.164E-02
> -14.331  0.138E-02  0.138E-02
> -14.281  0.118E-02  0.118E-02
> -14.231  0.106E-02  0.106E-02
> -14.181  0.100E-02  0.100E-02
> -14.131  0.981E-03  0.981E-03
> -14.081  0.950E-03  0.950E-03
> -14.031  0.890E-03  0.890E-03
> -13.981  0.803E-03  0.803E-03
> -13.931  0.711E-03  0.711E-03

[Pw_forum] pdos calculation for lithium -creates 2p orbital output file -impossible

[Raj kamal]

hi every one
  in my one of lithium adsorbed graphene system , i calculated pdos .
output file creates 1s orbital and 2p orbital file .i dont understand why
lithium atom generates p orbital pdos file.below i attach outputs of
this.please explain one ...thanks in advance.

&projwfc
outdir = '/home/kathirvel/espresso/tmp/'
prefix = '100lidscf' ,
ngauss=1,
degauss=0.02,
io_choice='both'
Emin=-25.0, Emax=25.0, DeltaE=0.05
/


output

*100lidscf.pdos_atm#109(Li)_wfc#1(s)*

# E (eV)   ldos(E)   pdos(E)
-19.331 -0.392E-06 -0.392E-06
-19.281 -0.102E-05 -0.102E-05
-19.231 -0.244E-05 -0.244E-05
-19.181 -0.543E-05 -0.543E-05
-19.131 -0.111E-04 -0.111E-04
-19.081 -0.209E-04 -0.209E-04
-19.031 -0.359E-04 -0.359E-04
-18.981 -0.557E-04 -0.557E-04
-18.931 -0.766E-04 -0.766E-04
-18.881 -0.901E-04 -0.901E-04
-18.831 -0.812E-04 -0.812E-04
-18.781 -0.300E-04 -0.300E-04
-18.731  0.847E-04  0.847E-04
-18.681  0.280E-03  0.280E-03
-18.631  0.562E-03  0.562E-03
-18.581  0.924E-03  0.924E-03
-18.531  0.134E-02  0.134E-02
-18.481  0.178E-02  0.178E-02
-18.431  0.219E-02  0.219E-02
-18.381  0.254E-02  0.254E-02
-18.331  0.277E-02  0.277E-02
-18.281  0.288E-02  0.288E-02
-18.231  0.284E-02  0.284E-02
-18.181  0.268E-02  0.268E-02
-18.131  0.242E-02  0.242E-02
-18.081  0.213E-02  0.213E-02
-18.031  0.185E-02  0.185E-02
-17.981  0.164E-02  0.164E-02
-17.931  0.155E-02  0.155E-02
-17.881  0.164E-02  0.164E-02
-17.831  0.194E-02  0.194E-02
-17.781  0.250E-02  0.250E-02
-17.731  0.330E-02  0.330E-02
-17.681  0.432E-02  0.432E-02
-17.631  0.548E-02  0.548E-02
-17.581  0.670E-02  0.670E-02
-17.531  0.787E-02  0.787E-02
-17.481  0.891E-02  0.891E-02
-17.431  0.969E-02  0.969E-02
-17.381  0.102E-01  0.102E-01
-17.331  0.103E-01  0.103E-01
-17.281  0.102E-01  0.102E-01
-17.231  0.983E-02  0.983E-02
-17.181  0.930E-02  0.930E-02
-17.131  0.866E-02  0.866E-02
-17.081  0.795E-02  0.795E-02
-17.031  0.722E-02  0.722E-02
-16.981  0.647E-02  0.647E-02
-16.931  0.573E-02  0.573E-02
-16.881  0.501E-02  0.501E-02
-16.831  0.433E-02  0.433E-02
-16.781  0.372E-02  0.372E-02
-16.731  0.324E-02  0.324E-02
-16.681  0.297E-02  0.297E-02
-16.631  0.299E-02  0.299E-02
-16.581  0.340E-02  0.340E-02
-16.531  0.429E-02  0.429E-02
-16.481  0.572E-02  0.572E-02
-16.431  0.769E-02  0.769E-02
-16.381  0.101E-01  0.101E-01
-16.331  0.128E-01  0.128E-01
-16.281  0.156E-01  0.156E-01
-16.231  0.179E-01  0.179E-01
-16.181  0.196E-01  0.196E-01
-16.131  0.203E-01  0.203E-01
-16.081  0.199E-01  0.199E-01
-16.031  0.184E-01  0.184E-01
-15.981  0.160E-01  0.160E-01
-15.931  0.130E-01  0.130E-01
-15.881  0.101E-01  0.101E-01
-15.831  0.739E-02  0.739E-02
-15.781  0.538E-02  0.538E-02
-15.731  0.418E-02  0.418E-02
-15.681  0.376E-02  0.376E-02
-15.631  0.394E-02  0.394E-02
-15.581  0.442E-02  0.442E-02
-15.531  0.492E-02  0.492E-02
-15.481  0.519E-02  0.519E-02
-15.431  0.511E-02  0.511E-02
-15.381  0.466E-02  0.466E-02
-15.331  0.392E-02  0.392E-02
-15.281  0.302E-02  0.302E-02
-15.231  0.211E-02  0.211E-02
-15.181  0.131E-02  0.131E-02
-15.131  0.724E-03  0.724E-03
-15.081  0.366E-03  0.366E-03
-15.031  0.222E-03  0.222E-03
-14.981  0.249E-03  0.249E-03
-14.931  0.401E-03  0.401E-03
-14.881  0.643E-03  0.643E-03
-14.831  0.948E-03  0.948E-03
-14.781  0.129E-02  0.129E-02
-14.731  0.165E-02  0.165E-02
-14.681  0.197E-02  0.197E-02
-14.631  0.221E-02  0.221E-02
-14.581  0.234E-02  0.234E-02
-14.531  0.232E-02  0.232E-02
-14.481  0.218E-02  0.218E-02
-14.431  0.193E-02  0.193E-02
-14.381  0.164E-02  0.164E-02
-14.331  0.138E-02  0.138E-02
-14.281  0.118E-02  0.118E-02
-14.231  0.106E-02  0.106E-02
-14.181  0.100E-02  0.100E-02
-14.131  0.981E-03  0.981E-03
-14.081  0.950E-03  0.950E-03
-14.031  0.890E-03  0.890E-03
-13.981  0.803E-03  0.803E-03
-13.931  0.711E-03  0.711E-03
-13.881  0.644E-03  0.644E-03
-13.831  0.627E-03  0.627E-03
-13.781  0.671E-03  0.671E-03
-13.731  0.764E-03  0.764E-03
-13.681  0.883E-03  0.883E-03
-13.631  0.998E-03  0.998E-03
-13.581  0.108E-02  0.108E-02
-13.531  0.112E-02  0.112E-02
-13.481  0.112E-02  0.112E-02
-13.431  0.108E-02  0.108E-02
-13.381  0.102E-02  0.102E-02
-13.331  0.951E-03  0.951E-03
-13.281  0.879E-03  0.879E-03
-13.231  0.808E-03  0.808E-03
-13.181  0.737E-03  0.737E-03
-13.131  0.669E-03  0.669E-03
-13.081  0.611E-03  0.611E-03
-13.031  0.572E-03  0.572E-03
-12.981  0.560E-03  0.560E-03
-12.931  0.579E-03  0.579E-03
-12.881  0.629E-03  0.629E-03
-12.831  0.699E-03  0.699E-03
-12.781  0.776E-03  0.776E-03
-12.731  0.841E-03  0.841E-03
-12.681  0.877E-03  0.877E-03
-12.631  0.873E-03  0.873E-03
-12.581  0.825E-03  0.825E-03
-12.531  0.740E-03  0.740E-03
-12.481  0.631E-03  0.631E-03
-12.431  0.516E-03  0.516E-03
-12.381  0.411E-03  0.411E-03
-12.331  0.324E-03  0.324E-03
-12.281  0.260E-03  0.260E-03
-12.231  0.216E-03  0.216E-03
-12.181  0.186E-03  0.186E-03
-12.131  0.167E-03  0.167E-03
-12.081  0.156E-03  0.156E-03
-12.031  0.154E-03  0.154E-03
-11.981  0.159E-03  0.159E-03
-11.931  0.169E-03  0.169E-03
-11.881  0.182E-03  0.1

[Pw_forum] PDOS in the presence of spin-orbit coupling

[Mohsen Modaresi]

Dear Dr. Sclauzero Gabriele,


Thanks in advance for your complete answer and the appropriate reference.

Best,

On Fri, Sep 19, 2014 at 12:25 PM, Sclauzero Gabriele <
gabriele.sclauzero at mat.ethz.ch> wrote:

>
> In general, you cannot, because in presence of spin-orbit coupling the
> spherical harmonics are not eigenstates of the atomic Hamiltonian.
> Therefore the code projects onto spin-angle functions (see PRB 71, 115106),
> which are eigenstates of total angular momentum J=L+S, and of its
> projections along z.
> As you can see from eqs. 3 and 4 of that paper, spin-angle functions of,
> say, j=1/2 and m_j=1/2 contains contributions from both m=0 and m=1, while
> the one with  j=1/2,m_j=-1/2 from both m=0 and m=-1.
> The only spin-angle functions that have contributions from a unique
> spherical harmonic are the j=3/2,m_j=3/2 (only m=1 contributions), and the
> j=3/2,m_j=-3/2 (only m=-1).
>
> HTH
>
> GS
>
> Dear all,
>
> I face with a problem in the pdos calculations. In the absence of
> spin-orbit coupling the for pdos has a form like this
> "X.pdos_atm#1(Y)_wfc#2(p)" in the data file one can find the Pz, Py and Px
> contribution.
> But by inclusion of SOC the I have "X.pdos_atm#1(Y)_wfc#2(p_j0.5)" and
> "X.pdos_atm#1(Y)_wfc#3(p_j1.5)". The first one has 2 column (2*0.5+1) and
> the second one has 4 column (2*1.5+1).
> How can I recognize the contribution from different component of P (Px, Py
> and Pz)?
>
> Best,
>
> --
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
> Phone +98-9133452131
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> Dr. Gabriele Sclauzero
> Materials Theory (D_MATL)
> ETH Zurich, HIT G 43.2
> Wolfgang-Pauli-Str. 27
> 8093 Z?rich, Switzerland
>
> Phone +41 44 633 94 10
> Fax +41 44 633 14 59
> gabriele.sclauzero at mat.ethz.ch
> www.theory.mat.ethz.ch/people/postdocs/gsclauze<
> http://www.theory.mat.ethz.ch/people/postdocs/gsclauze>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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[Pw_forum] PDOS in the presence of spin-orbit coupling

[Sclauzero Gabriele]

In general, you cannot, because in presence of spin-orbit coupling the 
spherical harmonics are not eigenstates of the atomic Hamiltonian. Therefore 
the code projects onto spin-angle functions (see PRB 71, 115106), which are 
eigenstates of total angular momentum J=L+S, and of its projections along z.
As you can see from eqs. 3 and 4 of that paper, spin-angle functions of, say, 
j=1/2 and m_j=1/2 contains contributions from both m=0 and m=1, while the one 
with  j=1/2,m_j=-1/2 from both m=0 and m=-1.
The only spin-angle functions that have contributions from a unique spherical 
harmonic are the j=3/2,m_j=3/2 (only m=1 contributions), and the j=3/2,m_j=-3/2 
(only m=-1).

HTH

GS

Dear all,

I face with a problem in the pdos calculations. In the absence of spin-orbit 
coupling the for pdos has a form like this "X.pdos_atm#1(Y)_wfc#2(p)" in the 
data file one can find the Pz, Py and Px contribution.
But by inclusion of SOC the I have "X.pdos_atm#1(Y)_wfc#2(p_j0.5)" and 
"X.pdos_atm#1(Y)_wfc#3(p_j1.5)". The first one has 2 column (2*0.5+1) and the 
second one has 4 column (2*1.5+1).
How can I recognize the contribution from different component of P (Px, Py and 
Pz)?

Best,

--
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum


Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Z?rich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze

[Pw_forum] PDOS in the presence of spin-orbit coupling

[Mohsen Modaresi]

Dear all,

I face with a problem in the pdos calculations. In the absence of
spin-orbit coupling the for pdos has a form like this
"X.pdos_atm#1(Y)_wfc#2(p)" in the data file one can find the Pz, Py and Px
contribution.
But by inclusion of SOC the I have "*X.pdos_atm#1(Y)_wfc#2(p_j0.5)*" and "
*X.pdos_atm#1(Y)_wfc#3(p_j1.5)*". The first one has 2 column (2*0.5+1) and
the second one has 4 column (2*1.5+1).
How can I recognize the contribution from different component of P (Px, Py
and Pz)?

Best,

-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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[Pw_forum] PDOS plot for LaFeO3

[Boateng Isaac Wiafe]

Dear All,
?
I am plotting a projected density of states for LaFeO3 system but realized that 
from literature (eg. Ritzmann et al., 2013 Chem. Mater. 25, 3011-3019) the La 
atom contribution to the total density of states was neglected. 
Can anyone kindly help me understand why they were ignored and also why only 
the valence orbitals of O and Fe were considered. Thanks

Best Regards



Isaac Wiafe Boateng
MPhil Student
Computational and Theoretical Chemistry Lab
KNUST, Ghana
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[Pw_forum] pdos files connot bw generated by projwfc.x

[許世豪]

Dear GAO,

Your guess solved my problem!
As a conclusion lsym should be true for generating pdos files by projwfc.x!
Thank you for your help!!

Best wishes,

Shih-Hao Hsu

? 2012/11/6 ?? 11:18, GAO Zhe ??:
> Dear ??:
> I am not sure whether I guess correctly. But according to my memory, 
> the PDOS calculations requires symmetry analyze. Thus, I recommend you 
> to set lsym=.t., and use /projwfc.x/ running your input.
>
> --
> GAO Zhe
> CMC Lab, Materials Science & Engineering Department,
> Seoul National University, South Korea

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[Pw_forum] pdos files connot bw generated by projwfc.x

[GAO Zhe]

Dear ??:
I am not sure whether I guess correctly. But according to my memory, the PDOS 
calculations requires symmetry analyze. Thus, I recommend you to set lsym=.t., 
and use projwfc.x running your input.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-11-06 21:55:31,"???"  wrote:

Dear Lorenzo,

I've tried your suggestion,
but "filpdos".pdos_tot and "filpdos".pdos_atm#N(X)_wfc#M(l) are still missing.

here's my new input:

&INPUTPP
prefix = '2Fe-gaussian-A' ,
outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' ,
filpdos = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PDOS' ,
filproj = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PROJ' ,
ngauss = 0 ,
degauss = 0.0003 ,
kresolveddos = .false. ,
Emin = -8 ,
Emax = 5 ,
DeltaE = 0.01 ,
lsym = .false. ,
tdosinboxes = .false. ,
#n_proj_boxes = 3 ,
#irmin = 1 ,
#irmax = 240 ,
#plotboxes = .true. ,
/


I sill only get 2Fe-gaussian-A-PROJ.up and 2Fe-gaussian-A-PROJ.down,
and the ouput looks similar.
Are there any further suggestions?
Thank you very much!!

here is the output:

 Program PROJWFC v.4.3.2starts on  6Nov2012 at 21:42: 9

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org";,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

 Parallel version (MPI), running on 2 processors
 R & G space division:  proc/pool =2

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input
   file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
   file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min   157677844   1958  1845827   647241   80912
 Max   157687845   1959  1845830   647246   80913
 Sum   31535   15689   3917  3691657  1294487  161825


 negative rho (up, down):  0.160E-03 0.160E-03

 Gaussian broadening (read from input): ngauss,degauss=   00.000300
 Gaussian broadening (read from input): ngauss,degauss=   00.000300


 Calling projwave 

 Atomic states used for projection
 (read from pseudopotential files):

 state #   1: atom   1 (Fe1), wfc  1 (l=0 m= 1)
 state #   2: atom   1 (Fe1), wfc  2 (l=2 m= 1)
 state #   3: atom   1 (Fe1), wfc  2 (l=2 m= 2)
 state #   4: atom   1 (Fe1), wfc  2 (l=2 m= 3)
 state #   5: atom   1 (Fe1), wfc  2 (l=2 m= 4)
 state #   6: atom   1 (Fe1), wfc  2 (l=2 m= 5)
 state #   7: atom   2 (Fe2), wfc  1 (l=0 m= 1)
 state #   8: atom   2 (Fe2), wfc  2 (l=2 m= 1)
 state #   9: atom   2 (Fe2), wfc  2 (l=2 m= 2)
 state #  10: atom   2 (Fe2), wfc  2 (l=2 m= 3)
 state #  11: atom   2 (Fe2), wfc  2 (l=2 m= 4)
 state #  12: atom   2 (Fe2), wfc  2 (l=2 m= 5)

 k =   0.00  0.00  0.00
 e(   1) =-7.68838 eV 
 psi = 0.957*[#   5]+0.033*[#   3]+
|psi|^2 = 0.992
 e(   2) =-7.58964 eV 
 psi = 0.636*[#   3]+0.244*[#   4]+0.078*[#   2]+0.020*[#   5]+0.012*[#   
6]+
|psi|^2 = 0.991
 e(   3) =-7.57765 eV 
   |psi|^2 = 0.991
 e(   3) =-7.57765 eV 
 psi = 0.715*[#   4]+0.232*[#   3]+0.018*[#   6]+0.013*[#   2]+0.013*[#   
5]+
|psi|^2 = 0.991
 e(   4) =-7.12819 eV 
 psi = 0.899*[#   2]+0.089*[#   3]+0.002*[#   4]+0.001*[#   5]+
|psi|^2 = 0.992
 e(   5) =-6.52681 eV 
 psi = 0.965*[#   6]+0.029*[#   4]+
|psi|^2 = 0.996
 e(   6) =-5.20161 eV 
 psi = 0.955*[#   1]+0.036*[#   7]+0.001*[#  11]+
|psi|^2 = 0.993
 e(   7) =-4.26929 eV 
 psi = 0.987*[#  12]+0.011*[#  10]+0.001*[#  11]+
|psi|^2 = 1.000
 e(   8) =-4.24529 eV 
 psi = 0.616*[#   7]+0.349*[#   8]+0.021*[#   1]+0.012*[#   9]+
|psi|^2 = 0.998
 e(   9) =-3.94093 eV 
 psi = 0.617*[#   8]+0.343*[#   7]+0.021*[#   9]+0.015*[#   1]+
|psi|^2 = 0.996
 e(  10) =-3.42297 eV 
 psi = 0.512*[#  10]+0.461*[#   9]+0.015*[#   8]+0.005*[#  11]+0.005*[#  
12]+
|psi|^2 = 1.000
 e(  11) =-3.42204 eV 
 psi = 0.495*[#   9]+0.476*[#  10]+0.018*[#   8]+0.006*[#  12]+0.005*[#  
11]+
|psi|^2 = 1.000
 e(  12) =-2.90414 eV 
 psi = 0.984*[#  11]+0.011*[#   9]+0.001*[#  12]+0.001*[#   1]+
|psi|^2 = 0.997

 k =   0.00  0.00  0.00
 e(

[Pw_forum] pdos files connot bw generated by projwfc.x

[許世豪]

Dear Lorenzo,

I've tried your suggestion,
but "filpdos".pdos_tot and "filpdos".pdos_atm#N(X)_wfc#M(l) are still 
missing.

here's my new input:

&INPUTPP
prefix = '2Fe-gaussian-A' ,
outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' ,
filpdos = 
'/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PDOS' ,
filproj = 
'/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/2Fe-gaussian-A-PROJ' ,
ngauss = 0 ,
degauss = 0.0003 ,
kresolveddos = .false. ,
Emin = -8 ,
Emax = 5 ,
DeltaE = 0.01 ,
lsym = .false. ,
tdosinboxes = .false. ,
#n_proj_boxes = 3 ,
#irmin = 1 ,
#irmax = 240 ,
#plotboxes = .true. ,
/


I sill only get 2Fe-gaussian-A-PROJ.up and 2Fe-gaussian-A-PROJ.down,
and the ouput looks similar.
Are there any further suggestions?
Thank you very much!!

here is the output:

  Program PROJWFC v.4.3.2starts on  6Nov2012 at 21:42: 9

  This program is part of the open-source Quantum ESPRESSO suite
  for quantum simulation of materials; please cite
  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
   URL http://www.quantum-espresso.org";,
  in publications or presentations arising from this work. More 
details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

  Parallel version (MPI), running on 2 processors
  R & G space division:  proc/pool =2

Info: using nr1, nr2, nr3 values from input

Info: using nr1s, nr2s, nr3s values from input
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

  Parallelization info
  
  sticks:   dense  smooth PW G-vecs:dense smooth  PW
  Min   157677844   1958  1845827 647241   80912
  Max   157687845   1959  1845830 647246   80913
  Sum   31535   15689   3917  3691657  1294487 161825


  negative rho (up, down):  0.160E-03 0.160E-03

  Gaussian broadening (read from input): ngauss,degauss=   0 0.000300
  Gaussian broadening (read from input): ngauss,degauss=   0 0.000300


  Calling projwave 

  Atomic states used for projection
  (read from pseudopotential files):

  state #   1: atom   1 (Fe1), wfc  1 (l=0 m= 1)
  state #   2: atom   1 (Fe1), wfc  2 (l=2 m= 1)
  state #   3: atom   1 (Fe1), wfc  2 (l=2 m= 2)
  state #   4: atom   1 (Fe1), wfc  2 (l=2 m= 3)
  state #   5: atom   1 (Fe1), wfc  2 (l=2 m= 4)
  state #   6: atom   1 (Fe1), wfc  2 (l=2 m= 5)
  state #   7: atom   2 (Fe2), wfc  1 (l=0 m= 1)
  state #   8: atom   2 (Fe2), wfc  2 (l=2 m= 1)
  state #   9: atom   2 (Fe2), wfc  2 (l=2 m= 2)
  state #  10: atom   2 (Fe2), wfc  2 (l=2 m= 3)
  state #  11: atom   2 (Fe2), wfc  2 (l=2 m= 4)
  state #  12: atom   2 (Fe2), wfc  2 (l=2 m= 5)

  k =   0.00  0.00  0.00
 e(   1) =-7.68838 eV 
  psi = 0.957*[#   5]+0.033*[#   3]+
 |psi|^2 = 0.992
 e(   2) =-7.58964 eV 
  psi = 0.636*[#   3]+0.244*[#   4]+0.078*[#   2]+0.020*[# 
5]+0.012*[#   6]+
 |psi|^2 = 0.991
 e(   3) =-7.57765 eV 
|psi|^2 = 0.991
 e(   3) =-7.57765 eV 
  psi = 0.715*[#   4]+0.232*[#   3]+0.018*[#   6]+0.013*[# 
2]+0.013*[#   5]+
 |psi|^2 = 0.991
 e(   4) =-7.12819 eV 
  psi = 0.899*[#   2]+0.089*[#   3]+0.002*[#   4]+0.001*[# 5]+
 |psi|^2 = 0.992
 e(   5) =-6.52681 eV 
  psi = 0.965*[#   6]+0.029*[#   4]+
 |psi|^2 = 0.996
 e(   6) =-5.20161 eV 
  psi = 0.955*[#   1]+0.036*[#   7]+0.001*[#  11]+
 |psi|^2 = 0.993
 e(   7) =-4.26929 eV 
  psi = 0.987*[#  12]+0.011*[#  10]+0.001*[#  11]+
 |psi|^2 = 1.000
 e(   8) =-4.24529 eV 
  psi = 0.616*[#   7]+0.349*[#   8]+0.021*[#   1]+0.012*[# 9]+
 |psi|^2 = 0.998
 e(   9) =-3.94093 eV 
  psi = 0.617*[#   8]+0.343*[#   7]+0.021*[#   9]+0.015*[# 1]+
 |psi|^2 = 0.996
 e(  10) =-3.42297 eV 
  psi = 0.512*[#  10]+0.461*[#   9]+0.015*[#   8]+0.005*[# 
11]+0.005*[#  12]+
 |psi|^2 = 1.000
 e(  11) =-3.42204 eV 
  psi = 0.495*[#   9]+0.476*[#  10]+0.018*[#   8]+0.006*[# 
12]+0.005*[#  11]+
 |psi|^2 = 1.000
 e(  12) =-2.90414 eV 
  psi = 0.984*[#  11]+0.011*[#   9]+0.001*[#  12]+0.001*[# 1]+
 |psi|^2 = 0.997

  k =   0.00  0.00  0.00
 e(   1) =-7.69077 eV 
  psi = 0.977*[#  11]+0.013*[#   9]+0.001*[#  12]+
 |psi|^2 = 0.992
 e(   2) =-7.59047 eV 
  psi = 0.940*[#   9]+0.033*[#   8]+0.013*[#  11]+0.005*[# 10]+
 |psi|^2 = 0.991
 e(   3) =-7.58483 eV 
  psi = 0.975*[#  10]+0.011*[#  12]+0.005*[#   9]+

[Pw_forum] pdos files connot bw generated by projwfc.x

[許世豪]

Thank you for your reply,
and here's my ouput:

===
  Program PROJWFC v.4.3.2starts on  6Nov2012 at 17: 8:59

  This program is part of the open-source Quantum ESPRESSO suite
  for quantum simulation of materials; please cite
  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
   URL http://www.quantum-espresso.org";,
  in publications or presentations arising from this work. More 
details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

  Parallel version (MPI), running on 2 processors
  R & G space division:  proc/pool =2

Info: using nr1, nr2, nr3 values from input

Info: using nr1s, nr2s, nr3s values from input
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized
file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

  Parallelization info
  
  sticks:   dense  smooth PW G-vecs:dense smooth  PW
  Min   157677844   1958  1845827 647241   80912
  Max   157687845   1959  1845830 647246   80913
  Sum   31535   15689   3917  3691657  1294487 161825

  negative rho (up, down):  0.160E-03 0.160E-03

  Gaussian broadening (read from input): ngauss,degauss=   0 0.000300

  Calling projwave 

  Atomic states used for projection
  (read from pseudopotential files):

  state #   1: atom   1 (Fe1), wfc  1 (l=0 m= 1)
  state #   2: atom   1 (Fe1), wfc  2 (l=2 m= 1)
  state #   3: atom   1 (Fe1), wfc  2 (l=2 m= 2)
  state #   4: atom   1 (Fe1), wfc  2 (l=2 m= 3)
  state #   5: atom   1 (Fe1), wfc  2 (l=2 m= 4)
  state #   6: atom   1 (Fe1), wfc  2 (l=2 m= 5)
  state #   7: atom   2 (Fe2), wfc  1 (l=0 m= 1)
  state #   8: atom   2 (Fe2), wfc  2 (l=2 m= 1)
  state #   9: atom   2 (Fe2), wfc  2 (l=2 m= 2)
  state #  10: atom   2 (Fe2), wfc  2 (l=2 m= 3)
  state #  11: atom   2 (Fe2), wfc  2 (l=2 m= 4)
  state #  12: atom   2 (Fe2), wfc  2 (l=2 m= 5)

  k =   0.00  0.00  0.00
 e(   1) =-7.68699 eV 
  psi = 0.952*[#   5]+0.038*[#   3]+
 |psi|^2 = 0.992
 e(   2) =-7.58473 eV 
  psi = 0.450*[#   3]+0.444*[#   4]+0.063*[#   2]+0.018*[# 
6]+0.015*[#   5]+
 |psi|^2 = 0.991
 e(   3) =-7.57677 eV 
  psi = 0.516*[#   4]+0.411*[#   3]+0.031*[#   2]+0.022*[# 
5]+0.011*[#   6]+
 |psi|^2 = 0.991
 e(   4) =-7.11879 eV 
  psi = 0.897*[#   2]+0.091*[#   3]+0.002*[#   4]+0.002*[# 5]+
 |psi|^2 = 0.992
 e(   5) =-6.52749 eV 
  psi = 0.966*[#   6]+0.028*[#   4]+0.001*[#   2]+
 |psi|^2 = 0.996
 e(   6) =-5.20170 eV 
  psi = 0.955*[#   1]+0.036*[#   7]+0.001*[#  11]+
 |psi|^2 = 0.993
 e(   7) =-4.27568 eV 
  psi = 0.987*[#  12]+0.011*[#  10]+0.001*[#  11]+
 |psi|^2 = 1.000
 e(   8) =-4.25003 eV 
  psi = 0.614*[#   7]+0.351*[#   8]+0.021*[#   1]+0.012*[# 9]+
 |psi|^2 = 0.998
 e(   9) =-3.94466 eV 
  psi = 0.616*[#   8]+0.345*[#   7]+0.021*[#   9]+0.015*[# 1]+
 |psi|^2 = 0.996
 e(  10) =-3.43360 eV 
  psi = 0.917*[#   9]+0.040*[#  10]+0.032*[#   8]+0.010*[# 11]+
 |psi|^2 = 1.000
 e(  11) =-3.43089 eV 
  psi = 0.948*[#  10]+0.039*[#   9]+0.010*[#  12]+0.001*[# 8]+
 |psi|^2 = 1.000
 e(  12) =-2.90496 eV 
  psi = 0.983*[#  11]+0.011*[#   9]+0.001*[#  12]+0.001*[# 1]+
 |psi|^2 = 0.997

  k =   0.00  0.00  0.00
 e(   1) =-7.69743 eV 
  psi = 0.979*[#  11]+0.012*[#   9]+0.001*[#  12]+
 |psi|^2 = 0.992
 e(   2) =-7.60226 eV 
  psi = 0.946*[#   9]+0.033*[#   8]+0.011*[#  11]+
 |psi|^2 = 0.991
 e(   3) =-7.59131 eV 
  psi = 0.979*[#  10]+0.011*[#  12]+
 |psi|^2 = 0.991
 e(   4) =-7.15291 eV 
  psi = 0.959*[#   8]+0.032*[#   9]+
 |psi|^2 = 0.992
 e(   5) =-6.53111 eV 
  psi = 0.984*[#  12]+0.011*[#  10]+0.001*[#  11]+
 |psi|^2 = 0.996
 e(   6) =-5.20241 eV 
  psi = 0.956*[#   7]+0.036*[#   1]+0.001*[#   5]+
 |psi|^2 = 0.993
 e(   7) =-4.26408 eV 
  psi = 0.967*[#   6]+0.029*[#   4]+0.001*[#   2]+
 |psi|^2 = 1.000
 e(   8) =-4.24167 eV 
  psi = 0.611*[#   1]+0.331*[#   2]+0.033*[#   3]+0.021*[# 
7]+0.001*[#   4]+
   +0.001*[#   6]+
 |psi|^2 = 0.998
 e(   9) =-3.93875 eV 
  psi = 0.576*[#   2]+0.347*[#   1]+0.056*[#   3]+0.015*[# 
7]+0.001*[#   4]+
 |psi|^2 = 0.996
 e(  10) =-3.42302 eV 
  psi = 0.695*[#   3]+0.193*[#   4]+0.082*[#   2]+0.018*[# 
5]+0.011*[#   6]+
 |psi|^2 = 1.000
 e(  11) =-3.40246 eV 
  psi = 0.773*[#   4]+0.187*[#   3]+0.020*[#   6]+0.010*[# 
5]+0.009*

[Pw_forum] pdos files connot bw generated by projwfc.x

[許世豪]

Hi,

I'm running QE 4.3 and I want to study the projected density of state on 
atomic orbitals.
By the input reference, files of pdos like "filpdos".pdos_tot or 
"filpdos".pdos_atm#N(X)_wfc#M(l) should be generated,
but I still cannot get them after many trials,
what I get are only "filproj".up & "filproj".down.
How can I generate "filpdos".pdos_tot or "filpdos".pdos_atm#N(X)_wfc#M(l)?

what at bottoom is my input for and thank you for your help!!

   Shih-Hao Hsu

=
&INPUTPP
prefix = '2Fe-gaussian-A' ,
outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' ,
filpdos = '2Fe-gaussian-A.dos' ,
filproj = '2Fe-gaussian-A.proj' ,
ngauss = 0 ,
degauss = 0.0003 ,
kresolveddos = .false. ,
Emin = -8 ,
Emax = 5 ,
DeltaE = 0.01 ,
lsym = .false. ,
tdosinboxes = .false. ,
#n_proj_boxes = 3 ,
#irmin = 1 ,
#irmax = 240 ,
#plotboxes = .true. ,
/
=

[Pw_forum] pdos files connot bw generated by projwfc.x

[Lorenzo Paulatto]

On 6 November 2012 10:10, ???  wrote:

> what at bottoom is my input for and thank you for your help!!
>
>
Please post your output too.

best regards

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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[Pw_forum] PDOS for P symmetry lacking in Ni

[Eduardo Ariel Menendez Proupin]

Hi Gabriele,
Thank you for your comments.
I think that better than adding new capabilities to the ld1 program, and a
new "opportunity" to  users to curse pseudopotentials, it is easier to add
to projwfc.x the capability to project onto a Slater or Gaussian orbital
that the user can define giving a covalent or ionic radius. I know a popular
code that uses just a constant function up to a given radius.

Have a nice weekend
Eduardo

-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez

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[Pw_forum] PDOS for P symmetry lacking in Ni

[Paolo Giannozzi]

On Nov 12, 2010, at 10:34 , Gabriele Sclauzero wrote:

> I realized that some PP on the website have atomic wavefunctions
> corresponding to atomic levels with occupations = 0 (see Au, for  
> instance)...
> so I don't understand the logic for printing or not the wfcs in the  
> PP file.

>

I think the logic has changed: once upon a time atomic orbitals with  
zero
occupancy were not written to file in the PP_WFC section, while now they
are, if they are included in the reference configuration and are not  
unbound
states

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] PDOS for P symmetry lacking in Ni

[Gabriele Sclauzero]

Sorry for continuously correcting myself... I realized that some PP on the 
website have atomic wavefunctions corresponding to atomic levels with 
occupations = 0 (see Au, for instance)... so I don't understand the logic for 
printing or not the wfcs in the PP file.

GS
Il giorno 12/nov/2010, alle ore 09.41, Gabriele Sclauzero ha scritto:

> Dear Eduardo,
> 
>I think that the PP you are using does not include the 4p wavefunctions
> 
>0   Version Number
>   Ni   Element
>US  Ultrasoft pseudopotential
> T  Nonlinear Core Correction
>  SLA  PW   PBE  PBEPBE  Exchange-Correlation functional
>10.000  Z valence
>   -72.87827664100  Total energy
>   0.000  0.000 Suggested cutoff for wfc and rho
> 2  Max angular momentum component
>  1203  Number of points in mesh
> 26 Number of Wavefunctions, Number of Projectors
>  Wavefunctions nl  l   occ
>4S  0  1.00
>3D  2  9.00
> 
> 
> probably because the 4p states have 0 occupation and the ld1.x code stores in 
> the PP file only atomic wavefunctions with occupation > 0. Hence the 
> projections on the 4p atomic wavefunctions cannot be computed because they 
> are not available to the code.
> However, I think that the 4p wavefunctions are still computed by ld1.x when 
> generating the PP, since there are beta projectors on the l=1 channel (grep 
> BETA inside the PP file). You could try to modify the default behavior of 
> ld1.x so that it will include those wavefunctions in the PP. Then the 
> projection code should detect them in the PP data and compute the additional 
> projections.
> 
> 
> HTH
> 
> GS
> 
> Il giorno 11/nov/2010, alle ore 21.45, Eduardo Ariel Menendez Proupin ha 
> scritto:
> 
>> Hi,
>> I am doing a tutorial example of calculation of the projected DOS in Ni. It 
>> produces the PDOS projected on S and D states, but not on P. 
>> There are no bound P valence states in nickel. Is that the cause for not 
>> having a P partial DOS? 
>> 
>> States with P-symmetry component may be present in an empty band. Is there 
>> an option to produce the P-PDOS?
>> 
>> 
>> Support information:
>> this is from the help file INPUT_PROJWFC.txt
>> 
>>   In the collinear case and the non-collinear, non spin-orbit case
>>   projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
>>   where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
>>   (one file per atomic wavefunction found in the pseudopotential file)
>> 
>> 
>> this is the head of the pseudopotential
>> 
>> Generated using Andrea Dal Corso code (rrkj3)
>>
>> Author: Andrea Dal Corso   Generation date: unknown  
>>
>> Info:  Ni
>>
>> 1The Pseudo was generated with a Scalar-Relativistic Calculation
>>   1.700E+00Local Potential cutoff radius
>> nl pn  l   occ   RcutRcut US E pseu
>> 4S  1  0  1.00  2.000  2.500  0.000
>> 4S  1  0  0.00  2.000  2.500  0.000
>> 4P  2  1  0.00  2.400  2.600  0.000
>> 4P  2  1  0.00  2.400  2.600  0.000
>> 3D  3  2  9.00  1.600  2.500  0.000
>> 3D  3  2  0.00  1.600  2.500  0.000
>> 
>> 
>> 
>> Thanks
>> -- 
>> 
>> 
>> Eduardo Menendez
>> Departamento de Fisica
>> Facultad de Ciencias
>> Universidad de Chile
>> Phone: (56)(2)9787439
>> URL: http://fisica.ciencias.uchile.cl/~emenendez
>> 
>> They did it!
>> 
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>PH H2 462, Station 3, CH-1015 Lausanne
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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[Pw_forum] PDOS for P symmetry lacking in Ni

[Gabriele Sclauzero]

I forgot that a problem may arise if the wavefunctions are not bound: even it 
the 4p levels are not bound, the code can use them to generate the beta 
projector since it needs the wavefunctions only up to the core radius. If you 
want to make projections on it you'll need instead to integrate the 
wavefunction also beyond the core radius. If the wavefunction is not bound this 
integral will not make much sense. If this is the case, what you can do is to 
fix the 4p pseudization energy to a small negative value. This might however 
complicate or hinder the PP generation procedure...


GS


Il giorno 12/nov/2010, alle ore 09.41, Gabriele Sclauzero ha scritto:

> Dear Eduardo,
> 
>I think that the PP you are using does not include the 4p wavefunctions
> 
>0   Version Number
>   Ni   Element
>US  Ultrasoft pseudopotential
> T  Nonlinear Core Correction
>  SLA  PW   PBE  PBEPBE  Exchange-Correlation functional
>10.000  Z valence
>   -72.87827664100  Total energy
>   0.000  0.000 Suggested cutoff for wfc and rho
> 2  Max angular momentum component
>  1203  Number of points in mesh
> 26 Number of Wavefunctions, Number of Projectors
>  Wavefunctions nl  l   occ
>4S  0  1.00
>3D  2  9.00
> 
> 
> probably because the 4p states have 0 occupation and the ld1.x code stores in 
> the PP file only atomic wavefunctions with occupation > 0. Hence the 
> projections on the 4p atomic wavefunctions cannot be computed because they 
> are not available to the code.
> However, I think that the 4p wavefunctions are still computed by ld1.x when 
> generating the PP, since there are beta projectors on the l=1 channel (grep 
> BETA inside the PP file). You could try to modify the default behavior of 
> ld1.x so that it will include those wavefunctions in the PP. Then the 
> projection code should detect them in the PP data and compute the additional 
> projections.
> 
> 
> HTH
> 
> GS
> 
> Il giorno 11/nov/2010, alle ore 21.45, Eduardo Ariel Menendez Proupin ha 
> scritto:
> 
>> Hi,
>> I am doing a tutorial example of calculation of the projected DOS in Ni. It 
>> produces the PDOS projected on S and D states, but not on P. 
>> There are no bound P valence states in nickel. Is that the cause for not 
>> having a P partial DOS? 
>> 
>> States with P-symmetry component may be present in an empty band. Is there 
>> an option to produce the P-PDOS?
>> 
>> 
>> Support information:
>> this is from the help file INPUT_PROJWFC.txt
>> 
>>   In the collinear case and the non-collinear, non spin-orbit case
>>   projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
>>   where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
>>   (one file per atomic wavefunction found in the pseudopotential file)
>> 
>> 
>> this is the head of the pseudopotential
>> 
>> Generated using Andrea Dal Corso code (rrkj3)
>>
>> Author: Andrea Dal Corso   Generation date: unknown  
>>
>> Info:  Ni
>>
>> 1The Pseudo was generated with a Scalar-Relativistic Calculation
>>   1.700E+00Local Potential cutoff radius
>> nl pn  l   occ   RcutRcut US E pseu
>> 4S  1  0  1.00  2.000  2.500  0.000
>> 4S  1  0  0.00  2.000  2.500  0.000
>> 4P  2  1  0.00  2.400  2.600  0.000
>> 4P  2  1  0.00  2.400  2.600  0.000
>> 3D  3  2  9.00  1.600  2.500  0.000
>> 3D  3  2  0.00  1.600  2.500  0.000
>> 
>> 
>> 
>> Thanks
>> -- 
>> 
>> 
>> Eduardo Menendez
>> Departamento de Fisica
>> Facultad de Ciencias
>> Universidad de Chile
>> Phone: (56)(2)9787439
>> URL: http://fisica.ciencias.uchile.cl/~emenendez
>> 
>> They did it!
>> 
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>PH H2 462, Station 3, CH-1015 Lausanne
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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[Pw_forum] PDOS for P symmetry lacking in Ni

[Gabriele Sclauzero]

Dear Eduardo,

   I think that the PP you are using does not include the 4p wavefunctions

   0   Version Number
  Ni   Element
   US  Ultrasoft pseudopotential
T  Nonlinear Core Correction
 SLA  PW   PBE  PBEPBE  Exchange-Correlation functional
   10.000  Z valence
  -72.87827664100  Total energy
  0.000  0.000 Suggested cutoff for wfc and rho
2  Max angular momentum component
 1203  Number of points in mesh
26 Number of Wavefunctions, Number of Projectors
 Wavefunctions nl  l   occ
   4S  0  1.00
   3D  2  9.00


probably because the 4p states have 0 occupation and the ld1.x code stores in 
the PP file only atomic wavefunctions with occupation > 0. Hence the 
projections on the 4p atomic wavefunctions cannot be computed because they are 
not available to the code.
However, I think that the 4p wavefunctions are still computed by ld1.x when 
generating the PP, since there are beta projectors on the l=1 channel (grep 
BETA inside the PP file). You could try to modify the default behavior of ld1.x 
so that it will include those wavefunctions in the PP. Then the projection code 
should detect them in the PP data and compute the additional projections.


HTH

GS

Il giorno 11/nov/2010, alle ore 21.45, Eduardo Ariel Menendez Proupin ha 
scritto:

> Hi,
> I am doing a tutorial example of calculation of the projected DOS in Ni. It 
> produces the PDOS projected on S and D states, but not on P. 
> There are no bound P valence states in nickel. Is that the cause for not 
> having a P partial DOS? 
> 
> States with P-symmetry component may be present in an empty band. Is there an 
> option to produce the P-PDOS?
> 
> 
> Support information:
> this is from the help file INPUT_PROJWFC.txt
> 
>   In the collinear case and the non-collinear, non spin-orbit case
>   projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
>   where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
>   (one file per atomic wavefunction found in the pseudopotential file)
> 
> 
> this is the head of the pseudopotential
> 
> Generated using Andrea Dal Corso code (rrkj3) 
>   
> Author: Andrea Dal Corso   Generation date: unknown   
>   
> Info:  Ni 
>   
> 1The Pseudo was generated with a Scalar-Relativistic Calculation
>   1.700E+00Local Potential cutoff radius
> nl pn  l   occ   RcutRcut US E pseu
> 4S  1  0  1.00  2.000  2.500  0.000
> 4S  1  0  0.00  2.000  2.500  0.000
> 4P  2  1  0.00  2.400  2.600  0.000
> 4P  2  1  0.00  2.400  2.600  0.000
> 3D  3  2  9.00  1.600  2.500  0.000
> 3D  3  2  0.00  1.600  2.500  0.000
> 
> 
> 
> Thanks
> -- 
> 
> 
> Eduardo Menendez
> Departamento de Fisica
> Facultad de Ciencias
> Universidad de Chile
> Phone: (56)(2)9787439
> URL: http://fisica.ciencias.uchile.cl/~emenendez
> 
> They did it!
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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[Pw_forum] PDOS for P symmetry lacking in Ni

[Eduardo Ariel Menendez Proupin]

Hi,
I am doing a tutorial example of calculation of the projected DOS in Ni. It
produces the PDOS projected on S and D states, but not on P.
There are no bound P valence states in nickel. Is that the cause for not
having a P partial DOS?

States with P-symmetry component may be present in an empty band. Is there
an option to produce the P-PDOS?


Support information:
this is from the help file INPUT_PROJWFC.txt

  In the collinear case and the non-collinear, non spin-orbit case
  projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
  where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
  (one file per atomic wavefunction found in the pseudopotential file)


this is the head of the pseudopotential

Generated using Andrea Dal Corso code (rrkj3)

Author: Andrea Dal Corso   Generation date: unknown

Info:  Ni

1The Pseudo was generated with a Scalar-Relativistic Calculation
  1.700E+00Local Potential cutoff radius
nl pn  l   occ   RcutRcut US E pseu
4S  1  0  1.00  2.000  2.500  0.000
4S  1  0  0.00  2.000  2.500  0.000
4P  2  1  0.00  2.400  2.600  0.000
4P  2  1  0.00  2.400  2.600  0.000
3D  3  2  9.00  1.600  2.500  0.000
3D  3  2  0.00  1.600  2.500  0.000



Thanks
-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez

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[Pw_forum] PDOS for P symmetry lacking in Ni

[Juan Manuel Lopez]

Hi Eduardo,

This is because pseudopotential(PP), in need to choose a PP that include
semicore states p in valance.  I think you can use
Ni.pbe-sp-mt_gipaw.UPF,
download this from the QE website.



On Thu, Nov 11, 2010 at 4:45 PM, Eduardo Ariel Menendez Proupin <
eariel99 at gmail.com> wrote:

> Hi,
> I am doing a tutorial example of calculation of the projected DOS in Ni. It
> produces the PDOS projected on S and D states, but not on P.
> There are no bound P valence states in nickel. Is that the cause for not
> having a P partial DOS?
>
> States with P-symmetry component may be present in an empty band. Is there
> an option to produce the P-PDOS?
>
>
> Support information:
> this is from the help file INPUT_PROJWFC.txt
>
>   In the collinear case and the non-collinear, non spin-orbit case
>   projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
>   where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
>   (one file per atomic wavefunction found in the pseudopotential file)
>
>
> this is the head of the pseudopotential
> 
> Generated using Andrea Dal Corso code (rrkj3)
>
> Author: Andrea Dal Corso   Generation date: unknown
>
> Info:  Ni
>
> 1The Pseudo was generated with a Scalar-Relativistic
> Calculation
>   1.700E+00Local Potential cutoff radius
> nl pn  l   occ   RcutRcut US E pseu
> 4S  1  0  1.00  2.000  2.500  0.000
> 4S  1  0  0.00  2.000  2.500  0.000
> 4P  2  1  0.00  2.400  2.600  0.000
> 4P  2  1  0.00  2.400  2.600  0.000
> 3D  3  2  9.00  1.600  2.500  0.000
> 3D  3  2  0.00  1.600  2.500  0.000
> 
>
>
> Thanks
> --
>
>
> Eduardo Menendez
> Departamento de Fisica
> Facultad de Ciencias
> Universidad de Chile
> Phone: (56)(2)9787439
> URL: http://fisica.ciencias.uchile.cl/~emenendez
>
> They did it!
>
>
> ___
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>


-- 
Best regards,
--
Juan M. Lopez Encarnacion
Research associate, Institute of Physics, Universidad Aut?noma de Santo
Domingo, Dominican Republic
Graduate Student Doctoral Program in Chemical Physics, University of Puerto
Rico, Rio Piedras Campus
P.O.Box 23343
San Juan, PR 00931-3343
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[Pw_forum] PDOS

[Olga Sedelnikova]

Dear PWscf Users,

I 've used projwfc.x post processing code to find the partial DOS.  The
second collunm of pdos_tot (dos(E)) agrees with the DOS obtained by dos.x PP
, the third collumn (pdos(E)) is the sum of all ldos (from files like
f.pdos_atm_4(C)_wfc_2(p)). I was confused to find discreapency of this
values.
What is the reason of such problem?

I want to separate the contribution of pi and sigma from the DOS of my
structure.
What value of the total DOS should I use for comparison?

Thank you,
O.Sedelnikova
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[Pw_forum] PDOS

[isaac motochi]

Dear Olga,

Your ques on pdos on the forum can help me get to my starting point, Could
you please sent me an input script for running the  projwfc.x calculation.
Are there preliminary calculations one needs to do before carrying out the
projwfc.x as is the case with bands where one has to do scf, nscf, bands.x
then finally plotband.x. If this preliminary calculations are done, what are
they?

I want to do a pdos on diamond surface. Please help

Motochi
Moi University-Kenya
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[Pw_forum] PDOS

[Gabriele Sclauzero]

Dear Olga,

Olga Sedelnikova wrote:
> Dear PWscf Users,
>  
> I 've used projwfc.x post processing code to find the partial DOS.  The 
> second collunm of pdos_tot (dos(E)) agrees with the DOS 
> obtained by dos.x PP , the third collumn (pdos(E)) is the sum of all 
> ldos (from files like f.pdos_atm_4(C)_wfc_2(p)). I was confused to find 
> discreapency of this values.

Why do you expect that the sum of all PDOS should coincide with the DOS? They 
are not the 
same quantity. I expect them to be very different well above the Fermi energy.

> What is the reason of such problem?

It is not really a problem: it depends on the fact that PWs become a complete 
basis set in 
the solid as you increase the cutoff, while a set of plain atomic orbitals (as 
computed 
from an atomic calculation) aren't.

>  
> I want to separate the contribution of pi and sigma from the DOS of my 
> structure.
> What value of the total DOS should I use for comparison?

I think you should use the summed PDOS, since you need the individual PDOSs to 
separate 
the pi and sigma contributions. As a drawback you will find that there will be 
some charge 
missing (try to sum the PDOS of the atoms in an isolated molecule for instance: 
the sum of 
all PDOSs may not give a integer number of electrons).
Another method could be to separate KS eigenstates by symmetry (if this can 
distinguish pi 
from sigma: in an isolated molecule it could) and integrate the charges 
separately.
This however requires some coding or simply some more hassle if you can manage 
to do it by 
using postprocessing subroutines (bands.x to identify symmetry, pp.x to plot 
charges 
densities and the sum up those with the same symmetry,...), and it seems 
feasible only for 
simple geometries.

Regards


GS

>  
> Thank you,
> O.Sedelnikova
> 
> 
> 
> 
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-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] PDOS on different Oxygen atoms

[Gabriele Sclauzero]

Huolin Xin wrote:
> Hi all,
> 
> I have a layered structure ...,AO,AO,BO,BO, Does projwfc.x gives
> seperate PDOS for the Oxygen in AO layers and BO layers automatically?

projwfc.x gives you separate PDOS for each atom in your system, numbering the 
corresponding files according to the order which is shown in the list of atoms 
at the 
beginning of the output of the preceding pw.x calculation.
After identifying the number of the atom(s) of interest (e.g. by looking at the 
coordinates reported in the list), you can easily match the file containing the 
PDOS of 
that atom.
I think it is more difficult to explain than to try it directly. Simply run 
projwfc.x and 
I think you will see clearly (also give a look at Doc/INPUT_PROJWFC.txt, if you 
haven't 
already).

HTH

GS


> 
> H. Xin
> Cornell University
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-- 


o  o
| Gabriele Sclauzero, PhD Student  |
| c/o:   SISSA & CNR-INFM Democritos,  |
|via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511  |
| skype: gurlonotturno |
o  o

[Pw_forum] PDOS on different Oxygen atoms

[Huolin Xin]

Hi all,

I have a layered structure ...,AO,AO,BO,BO, Does projwfc.x gives
seperate PDOS for the Oxygen in AO layers and BO layers automatically?

H. Xin
Cornell University