Re: [Pw_forum] polarization spin versus non-spin

[Nossa, Javier]

Thank you very much for your reply Andrei.

On Fri, Feb 20, 2015 at 10:45 AM, Andrei Malashevich <
andrei.malashev...@yale.edu> wrote:

> Dear Javier,
>
> For spin-polarized case, you have 0.6698526-1.0038673=-0.3340147,
> value very similar to the spin unpolarized case.
> Polarization is defined only modulo a quantum, and in the above, I just
> subtracted the quantum.
>
> Andrei
>
>
> On Fri, Feb 20, 2015 at 10:27 AM, Nossa, Javier <
> jno...@carnegiescience.edu> wrote:
>
>> Dear pwscfers,
>> I am calculating the polarization of BaTiO3 and found a different value
>> of it when implementing spin-polarized, nspin=2.
>>
>> non-spin-polarized gives P=-0.3340199 (mod 2.0077346) C/m^2, which is
>> correct.
>> spin-polarized gives P=0.6698526 (mod 1.0038673)  C/m^2, which is not
>> correct.
>>
>> Although it seems to be just a factor of two difference in the absolute
>> value of the polarization, it is not exactly a factor of two. It is
>> 2.0054...
>> In addition, the sign of the polarization is opposite.
>> On the other hand, the mod is exactly a factor of two.
>>
>> Why there is such a difference in the polarization?
>>
>> I am doing this as a test because my real system is magnetic and bigger
>> than BaTiO3.
>>
>> Here are the inputs for the nscf calculation:
>>
>> spin-polarized:
>> &control
>> calculation='nscf'
>> restart_mode='from_scratch',
>> prefix='job',
>> lberry= .true.
>> gdir  = 3
>> nppstr= 10
>>  /
>> &system
>> ibrav= 0,
>> celldm(1)=1.0,
>> nat=  5, ntyp= 3,
>> ecutwfc = 120,
>> !occupations='smearing', smearing='gauss', degauss=0.003,
>> !occupations='fixed',
>> input_dft='wc'
>> nspin=2,
>> tot_magnetization= 0.0,
>> /
>> &electrons
>> /
>> ATOMIC_SPECIES
>>  Ba  137.327 Ba.wc-n-nc.UPF
>>  Ti  47.867 Ti.wc-n-nc.UPF
>>   O  15.9994 O.wc-nc.UPF
>> CELL_PARAMETERS (alat=1.0)
>>  7.54662 0.0 0.0
>>  0.0 7.54662 0.0
>>  0.0 0.0 7.74409
>> ATOMIC_POSITIONS {crystal}
>> Ba  0.0 0.0 0.0
>> Ti  0.5 0.5 0.48186
>> O   0.0 0.5 0.51791
>> O   0.5 0.0 0.51791
>> O   0.5 0.5 0.03133
>> K_POINTS {automatic}
>> 4 4 4 0 0 0
>>
>>
>> non-spin-polarized:
>> &control
>> calculation='nscf'
>> restart_mode='from_scratch',
>> prefix='job',
>> lberry= .true.
>> gdir  = 3
>> nppstr= 10
>>  /
>> &system
>> ibrav= 0,
>> celldm(1)=1.0,
>> nat=  5, ntyp= 3,
>> ecutwfc = 120,
>> !occupations='smearing', smearing='gauss', degauss=0.003,
>> !occupations='fixed',
>> input_dft='wc'
>> /
>> &electrons
>> /
>> ATOMIC_SPECIES
>>  Ba  137.327 Ba.wc-n-nc.UPF
>>  Ti  47.867 Ti.wc-n-nc.UPF
>>   O  15.9994 O.wc-nc.UPF
>> CELL_PARAMETERS (alat=1.0)
>>  7.54662 0.0 0.0
>>  0.0 7.54662 0.0
>>  0.0 0.0 7.74409
>> ATOMIC_POSITIONS {crystal}
>> Ba  0.0 0.0 0.0
>> Ti  0.5 0.5 0.48186
>> O   0.0 0.5 0.51791
>> O   0.5 0.0 0.51791
>> O   0.5 0.5 0.03133
>> K_POINTS {automatic}
>> 4 4 4 0 0 0
>>
>>
>> Pseudopotentials are taken from THEOS PSLibrary 0.3.1.
>>
>> Outputs are attached.
>>
>>
>> Thank you very much for your help.
>>
>> --
>> With best regards,
>> Javier Francisco Nossa
>>
>> Postdoc at Geophysical Laboratory
>> Carnegie Institution of Washington
>> 5251 Broad Branch Road, N.W.
>> Washington, DC 20015-1305
>> Tel.: 1.240.476.3993
>> E-mail: jno...@carnegiescience.edu 
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>>
>> https://urldefense.proofpoint.com/v2/url?u=http-3A__pwscf.org_mailman_listinfo_pw-5Fforum&d=AwICAg&c=-dg2m7zWuuDZ0MUcV7Sdqw&r=iaCUSkNPjaS0OZmx8CL3zuFJHmomB6kEDsD3Du2Xz38&m=jHc1e4BMDezKEN4w-4Sz3WYY43oEOCVzdofkatuhMr0&s=ptunJ7qbTZCjdsr3TWNH3-Yh3KVY76v7PTd5Aj-blsQ&e=
>>
>
>
>
> --
> Andrei Malashevich
> Postdoctoral Associate
> Center for Research on Interface Structures and Phenomena
> Department of Applied Physics
> Yale University
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] polarization spin versus non-spin

[Nossa, Javier]

Dear pwscfers,
I am calculating the polarization of BaTiO3 and found a different value of
it when implementing spin-polarized, nspin=2.

non-spin-polarized gives P=-0.3340199 (mod 2.0077346) C/m^2, which is
correct.
spin-polarized gives P=0.6698526 (mod 1.0038673)  C/m^2, which is not
correct.

Although it seems to be just a factor of two difference in the absolute
value of the polarization, it is not exactly a factor of two. It is
2.0054...
In addition, the sign of the polarization is opposite.
On the other hand, the mod is exactly a factor of two.

Why there is such a difference in the polarization?

I am doing this as a test because my real system is magnetic and bigger
than BaTiO3.

Here are the inputs for the nscf calculation:

spin-polarized:
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='job',
lberry= .true.
gdir  = 3
nppstr= 10
 /
&system
ibrav= 0,
celldm(1)=1.0,
nat=  5, ntyp= 3,
ecutwfc = 120,
!occupations='smearing', smearing='gauss', degauss=0.003,
!occupations='fixed',
input_dft='wc'
nspin=2,
tot_magnetization= 0.0,
/
&electrons
/
ATOMIC_SPECIES
 Ba  137.327 Ba.wc-n-nc.UPF
 Ti  47.867 Ti.wc-n-nc.UPF
  O  15.9994 O.wc-nc.UPF
CELL_PARAMETERS (alat=1.0)
 7.54662 0.0 0.0
 0.0 7.54662 0.0
 0.0 0.0 7.74409
ATOMIC_POSITIONS {crystal}
Ba  0.0 0.0 0.0
Ti  0.5 0.5 0.48186
O   0.0 0.5 0.51791
O   0.5 0.0 0.51791
O   0.5 0.5 0.03133
K_POINTS {automatic}
4 4 4 0 0 0


non-spin-polarized:
&control
calculation='nscf'
restart_mode='from_scratch',
prefix='job',
lberry= .true.
gdir  = 3
nppstr= 10
 /
&system
ibrav= 0,
celldm(1)=1.0,
nat=  5, ntyp= 3,
ecutwfc = 120,
!occupations='smearing', smearing='gauss', degauss=0.003,
!occupations='fixed',
input_dft='wc'
/
&electrons
/
ATOMIC_SPECIES
 Ba  137.327 Ba.wc-n-nc.UPF
 Ti  47.867 Ti.wc-n-nc.UPF
  O  15.9994 O.wc-nc.UPF
CELL_PARAMETERS (alat=1.0)
 7.54662 0.0 0.0
 0.0 7.54662 0.0
 0.0 0.0 7.74409
ATOMIC_POSITIONS {crystal}
Ba  0.0 0.0 0.0
Ti  0.5 0.5 0.48186
O   0.0 0.5 0.51791
O   0.5 0.0 0.51791
O   0.5 0.5 0.03133
K_POINTS {automatic}
4 4 4 0 0 0


Pseudopotentials are taken from THEOS PSLibrary 0.3.1.

Outputs are attached.


Thank you very much for your help.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
 Program PWSCF v.5.1 starts on 20Feb2015 at  9:16:19 

 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/quote

 Parallel version (MPI), running on16 processors
 R & G space division:  proc/nbgrp/npool/nimage =  16
 Waiting for input...
 Reading input from standard input

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3

 Atomic positions and unit cell read from directory:
 ./job.save/
 

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  = WC ( 1  4 11  4 0 0)
 Any further DFT definition will be discarded
 Please, verify this is what you really want


 Subspace diagonalization in iterative solution of the eigenvalue problem:
 a serial algorithm will be used

 
 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min 136 136 41 4890 4890 799
 Max 137 137 42 4893 4893 802
 Sum218521856577825578255   12797
 
 Generating pointlists ...
 new r_m :   0.4125 (alat units)  0.4125 (a.u.) for type1
 new r_m :   0.4125 (alat units)  0.4125 (a.u.) for type2
 new r_m :   0.4125 (alat units)  0.4125 (a.u.) for type3


 bravais-lattice index =0
 lattice parameter (alat)  =   1.  a.u.
 unit-cell volume  = 441.0373 (a.u.)^3
 number of atoms/cell  =5
 number of atomic types=3
 number of electrons   =24.00 (up:  12.00, down:  12.00)
 number of Kohn-Sham states=   12
 kinetic-energy cutoff = 120.  Ry
 charge density cutoff = 480.  Ry
 Exchange-correlation  = WC ( 1  4 11  4 0 0)

Re: [Pw_forum] adding a force term by hand

[Nossa, Javier]

Dear Paolo,
Thanks for your replay.


On Wed, Nov 26, 2014 at 11:59 AM, Paolo Giannozzi 
wrote:

> On Tue, 2014-11-25 at 08:51 -0500, Nossa, Javier wrote:
>
> > I want to do a full optimization adding (by hand) the following term
> > eEZ*, into the force subroutine. Here e is the electron charge, E is
> > an external electric field (only in one direction) and Z* is the
> > effective charge (already calculated). I checked the code but I did
> > not find the right place to add it.
>
> look at the variable "extfor"
>
> P.
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] adding a force term by hand

[Nossa, Javier]

Dear Users and developers,

I want to do a full optimization adding (by hand) the following term eEZ*,
into the force subroutine. Here e is the electron charge, E is an external
electric field (only in one direction) and Z* is the effective charge
(already calculated). I checked the code but I did not find the right place
to add it.

Could you please point out where is the right place/subroutine to add this
term.

Thank you very much.


-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Help with implementing vc-relax with berry phase electric fields

[Nossa, Javier]

Dear Quantum Espresso Developers,

I would like to implement vc-relax with berry phase electric fields in
quantum espresso. "relax" only is already implemented.
Could someone please guide me in this process or let me know who could help
me?
Private communication would be Ok.

Thanks.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] electric field

[Nossa, Javier]

Hi,
I am doing an optimization including an external electric field using the
SVN pwscf.
I am getting the following error after the first iteration of the second
scf geometry:
 extrapolated charge  192.39606, renormalised to  189.0
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
 total cpu time spent up to now is22601.5 secs
 per-process dynamical memory:   718.8 Mb
 Self-consistent Calculation
 iteration #  1 ecut=   100.00 Ry beta=0.30
 %%
 Error in routine gk_sort (1):
 array gk out-of-bounds
 %%

 stopping ...



Here is my input file:
&control
   prefix='job',
   calculation = "vc-relax",
   restart_mode = 'from_scratch',
   verbosity = 'high',
   tstress = .true.,
   tprnfor = .true.,
   nstep = 100,
   etot_conv_thr = 1.0d-6,
   forc_conv_thr = 1.0d-5,
   iprint = 1,
   max_seconds = 432000, ! 5 days
   lelfield=.true.,
   nberrycyc=1,
 /
&system
ibrav= 6,
celldm(1)=15.8610666,
celldm(3)= 1.0139966,
nat=  39,
ntyp= 4,
input_dft=wc
!nbnd = 220, !189 electrons,
ecutwfc = 100.0,
!occupations='smearing', smearing='gauss', degauss=0.003,
!occupations='tetrahedra',
nspin=2,
tot_magnetization= 5.0,
!starting_magnetization(1)= 0.0,
!starting_magnetization(2)= 0.0,
!starting_magnetization(3)= 0.0,
!starting_magnetization(4)= 1.0,
lda_plus_u = .true.,
Hubbard_U(4)=6,
Hubbard_J0(4)=0.6,
!U_projection_type='file'
starting_ns_eigenvalue(1,1,4)=1.d0,
starting_ns_eigenvalue(2,1,4)=1.d0,
starting_ns_eigenvalue(3,1,4)=1.d0,
starting_ns_eigenvalue(4,1,4)=1.d0,
starting_ns_eigenvalue(5,1,4)=1.d0,
starting_ns_eigenvalue(1,2,4)=0.d0,
starting_ns_eigenvalue(2,2,4)=0.d0,
starting_ns_eigenvalue(3,2,4)=0.d0,
starting_ns_eigenvalue(4,2,4)=0.d0,
starting_ns_eigenvalue(5,2,4)=0.d0,
/
&electrons
conv_thr =  1.0d-7
electron_maxstep=300,
mixing_beta=0.3,
startingwfc='random'
efield_cart(1)=0.027,efield_cart(2)=0.d0,efield_cart(3)=0.d0
!efield_phase='read'
/
 &IONS
 /
 &CELL
   cell_dynamics = 'bfgs',
/
ATOMIC_SPECIES
...
ATOMIC_POSITIONS {crystal}
...
K_POINTS {automatic}
4 4 4 0 0 0


My job script:
mpirun -np 64 /u/home/jnossa/PRO/svnespresso-5.1/bin/pw.x 
printopt


I reduced the kpoits grid to 2x2x2 but got the same error.
how can I solve this problem?

Thanks.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] constant D-field

[Nossa, Javier]

Hi,
I know that pwscf can do constant electric field calculations, but can
pwscf do constant D-field also?
I have not found any reference/example/test about it.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jno...@carnegiescience.edu 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] starting from file

[Nossa, Javier]

Well, I solved it fixing the same k-point grid manually for both
calculations.
Thanks!


On Fri, Sep 26, 2014 at 9:02 AM, Nossa, Javier 
wrote:

> Hi,
>
> 1.) The number of k-points is different:
>
> ...$ grep 'number of k points' print*
> ../printscf: number of k points=  4104
> ../print0ef: number of k points=  8192
>
> 2) running it without wf_collect gives different number of k-points (I
> decreased k points to run it faster):
> ...$ grep 'number of k points' print*
> printscf: number of k points=72
> print0ef: number of k points=   128
>
> Then I got the following error:
> %%%
>  Error in routine davcio (10):
>  error while reading from file
> "/san2/jnossa_run/QE/EF/NiO/EF/testpaolo/job.wfc4"
>  %%%
>
>
>
>
>
> On Fri, Sep 26, 2014 at 8:35 AM, Paolo Giannozzi  > wrote:
>
>> Try first of all without "wf_collect"; also verify if the number
>> of k-points in the second run (the one that the code actually
>> computes, not what you wrie in input) is the same as that of the
>> second run
>>
>> P.
>>
>> On Fri, 2014-09-26 at 07:48 -0400, Nossa, Javier wrote:
>> > Hi All,
>> >
>> >
>> > Thank you for your replay.
>> > Here is the head of the firts scf calculation:
>> > &control
>> > calculation='scf'
>> > restart_mode='from_scratch',
>> > prefix='job',
>> > verbosity='high',
>> > outdir='/san2/jnossa_run/QE/EF/NiO/EF'
>> > wf_collect=.TRUE.,
>> > This scf finished with not errors. Energy was converged.
>> >
>> >
>> > This is the head of the second scf calculation:
>> > &control
>> > calculation='scf'
>> > restart_mode='from_scratch',
>> > prefix='job',
>> > verbosity='high',
>> > lelfield=.true.,
>> > nberrycyc=1,
>> > outdir='/san2/jnossa_run/QE/EF/NiO/EF'
>> > wf_collect=.TRUE.,
>> >
>> >
>> >
>> >
>> > Here is the diff between the tow .in files:
>> > .$ diff pw.*
>> > 6,7d5
>> > < lelfield=.true.,
>> > < nberrycyc=1,
>> > 35,36d32
>> > < startingwfc='file',
>> > < efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0,
>> >
>> >
>> >
>> >
>> > I have all the permission to write/read/execute in my directory and I
>> > do not have quota limitations.
>> >
>> >
>> > Thank you for your time.
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > On Thu, Sep 25, 2014 at 5:18 PM, Karim Elgammal 
>> > wrote:
>> > this maybe due to restarting after a crashed or uncompleted
>> > job.
>> > also maybe due to exceeding your quota on the cluster.
>> >
>> >
>> > Yours;
>> > Karim
>> > KTH.
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> >
>> > --
>> > With best regards,
>> > Javier Francisco Nossa
>> >
>> >
>> > Postdoc at Geophysical Laboratory
>> > Carnegie Institution of Washington
>> > 5251 Broad Branch Road, N.W.
>> > Washington, DC 20015-1305
>> > Tel.: 1.240.476.3993
>> > E-mail: jnossa at carnegiescience.edu
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With best regards,
> Javier Francisco Nossa
>
> Postdoc at Geophysical Laboratory
> Carnegie Institution of Washington
> 5251 Broad Branch Road, N.W.
> Washington, DC 20015-1305
> Tel.: 1.240.476.3993
> E-mail: jnossa at carnegiescience.edu 
>



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140926/05284b41/attachment.html
 

[Pw_forum] starting from file

[Nossa, Javier]

Hi,

1.) The number of k-points is different:

...$ grep 'number of k points' print*
../printscf: number of k points=  4104
../print0ef: number of k points=  8192

2) running it without wf_collect gives different number of k-points (I
decreased k points to run it faster):
...$ grep 'number of k points' print*
printscf: number of k points=72
print0ef: number of k points=   128

Then I got the following error:
%%%
 Error in routine davcio (10):
 error while reading from file
"/san2/jnossa_run/QE/EF/NiO/EF/testpaolo/job.wfc4"
 %%%





On Fri, Sep 26, 2014 at 8:35 AM, Paolo Giannozzi 
wrote:

> Try first of all without "wf_collect"; also verify if the number
> of k-points in the second run (the one that the code actually
> computes, not what you wrie in input) is the same as that of the
> second run
>
> P.
>
> On Fri, 2014-09-26 at 07:48 -0400, Nossa, Javier wrote:
> > Hi All,
> >
> >
> > Thank you for your replay.
> > Here is the head of the firts scf calculation:
> > &control
> > calculation='scf'
> > restart_mode='from_scratch',
> > prefix='job',
> > verbosity='high',
> > outdir='/san2/jnossa_run/QE/EF/NiO/EF'
> > wf_collect=.TRUE.,
> > This scf finished with not errors. Energy was converged.
> >
> >
> > This is the head of the second scf calculation:
> > &control
> > calculation='scf'
> > restart_mode='from_scratch',
> > prefix='job',
> > verbosity='high',
> > lelfield=.true.,
> > nberrycyc=1,
> > outdir='/san2/jnossa_run/QE/EF/NiO/EF'
> > wf_collect=.TRUE.,
> >
> >
> >
> >
> > Here is the diff between the tow .in files:
> > .$ diff pw.*
> > 6,7d5
> > < lelfield=.true.,
> > < nberrycyc=1,
> > 35,36d32
> > < startingwfc='file',
> > < efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0,
> >
> >
> >
> >
> > I have all the permission to write/read/execute in my directory and I
> > do not have quota limitations.
> >
> >
> > Thank you for your time.
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > On Thu, Sep 25, 2014 at 5:18 PM, Karim Elgammal 
> > wrote:
> > this maybe due to restarting after a crashed or uncompleted
> > job.
> > also maybe due to exceeding your quota on the cluster.
> >
> >
> > Yours;
> > Karim
> > KTH.
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > With best regards,
> > Javier Francisco Nossa
> >
> >
> > Postdoc at Geophysical Laboratory
> > Carnegie Institution of Washington
> > 5251 Broad Branch Road, N.W.
> > Washington, DC 20015-1305
> > Tel.: 1.240.476.3993
> > E-mail: jnossa at carnegiescience.edu
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140926/5d522e33/attachment.html
 

[Pw_forum] starting from file

[Nossa, Javier]

Hi All,

Thank you for your replay.
Here is the head of the firts scf calculation:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='job',
verbosity='high',
outdir='/san2/jnossa_run/QE/EF/NiO/EF'
wf_collect=.TRUE.,
This scf finished with not errors. Energy was converged.

This is the head of the second scf calculation:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='job',
verbosity='high',
lelfield=.true.,
nberrycyc=1,
outdir='/san2/jnossa_run/QE/EF/NiO/EF'
wf_collect=.TRUE.,


Here is the diff between the tow .in files:
.$ diff pw.*
6,7d5
< lelfield=.true.,
< nberrycyc=1,
35,36d32
< startingwfc='file',
< efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.d0,


I have all the permission to write/read/execute in my directory and I do
not have quota limitations.

Thank you for your time.





On Thu, Sep 25, 2014 at 5:18 PM, Karim Elgammal  wrote:

> this maybe due to restarting after a crashed or uncompleted job.
> also maybe due to exceeding your quota on the cluster.
>
> Yours;
> Karim
> KTH.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140926/545e0f71/attachment.html
 

[Pw_forum] starting from file

[Nossa, Javier]

Dear PWSCF users,
I am facing a problem when started from file. This is the error I am
getting:

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_begin (iotk_scan.f90:182)
# CVS Revision: 1.23
# Tag not found
namel=K-POINT.2053


My scf calculation has the right wf_collect=.TRUE. flag and the second
calculations has startingwfc='file'.

My job.save has 2052 subdirectories, from K1 till K02052.

Why pwscf is looking for another (2053) file?



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140925/77da7235/attachment.html
 

[Pw_forum] Polarization for electric field calculation

[Nossa, Javier]

Dear Quantum Espresso Users,

I am sorry to bother you again with my question. I could not resolve this
issue by myself.

I am trying to get the polarization due to a external electric field.
To do so, I started with a scf calculation.
Then a nscf calculation including an external electric field (lberry=
.true.).

After the calculation is done, no polarization due to the external electric
field is printed out (no-warning either).

I checked the berry tests (PW/tests) and I got the polarization for Berry's
phase (pw.scf.in and pw.nscf.in for input files).
But I do not get any polarization If I included the electric field (
pw.nscfEF.in ).

I am sure there most be something wrong with my input file but I have not
been able to figure it out. I also tested FeO and it works fine.

I would greatly appreciate your help.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140901/29bf647f/attachment.html
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.nscf.in
Type: application/octet-stream
Size: 1028 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140901/29bf647f/attachment.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.scf.in
Type: application/octet-stream
Size: 1128 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140901/29bf647f/attachment-0001.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.nscfEF.in
Type: application/octet-stream
Size: 1065 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140901/29bf647f/attachment-0002.obj
 

[Pw_forum] Electric field Polarization

[Nossa, Javier]

Dear Quantum Espresso Users,

I could not resolve this issue by myself.

I am trying to get the polarization due to a external electric field.
To do so, I start with a bare scf calculation.
Then a nscf including an external electric field (lberry= .true.).

After the calculation is done, no polarization due to the external electric
field is printed out (no-warning either).

I checked the berry tests (PW/tests) and I got the polarization for Berry's
phase (pw.scf.in and pw.nscf.in for input files). But I do not get any
polarization If I included the electric field (pw.nscfEF.in).

I am sure there most be something wrong with my input file but I have not
been able to figure it out. I also tested FeO and it works fine.

I would greatly appreciate your help.


-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140815/95057354/attachment.html
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.nscfEF.in
Type: application/octet-stream
Size: 1065 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140815/95057354/attachment.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.scf.in
Type: application/octet-stream
Size: 1128 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140815/95057354/attachment-0001.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.nscf.in
Type: application/octet-stream
Size: 1028 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140815/95057354/attachment-0002.obj
 

[Pw_forum] getting polarization due to electric field

[Nossa, Javier]

Dear Paolo,
Thanks for your replay.

If I do berry phase I get the polarization. (pw.scf.in and pw.nscf.in for
input files and printscf and printnscf for output)
I do not get the polarization when I include the electric field
(pw.nscfEF,in for input and printnscfEF for output) even though I do not
get any error or message about it.
Any idea why is this so?


On Mon, Aug 4, 2014 at 4:31 PM, Paolo Giannozzi 
wrote:

> On Mon, 2014-08-04 at 14:08 -0400, Nossa, Javier wrote:
>
> > I am trying to get the polarization due to a external electric field.
> > To do so, I start with a bare scf calculation. Then a nscf including
> > an external electric field (lberry= .true.). After the calculation is
> > done, no polarization due to the external electric field is printed
> > out.
>
> look at the examples (berry.in and berry.in1 in PW/tests/), carefully
> check the output: the polarization calculation might have been disabled
> for some specific reason. In such a case a message is usually issued.
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment.html
 
-- next part --
A non-text attachment was scrubbed...
Name: printnscf
Type: application/octet-stream
Size: 58021 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: printscf
Type: application/octet-stream
Size: 66247 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0001.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.nscfEF.in
Type: application/octet-stream
Size: 1064 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0002.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.nscf.in
Type: application/octet-stream
Size: 1028 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0003.obj
 
-- next part --
A non-text attachment was scrubbed...
Name: pw.scf.in
Type: application/octet-stream
Size: 1128 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140811/e2fefd00/attachment-0004.obj
 

[Pw_forum] getting polarization due to electric field

[Nossa, Javier]

Dear Quantum Espresso Users,
I am trying to get the polarization due to a external electric field. To do
so, I start with a bare scf calculation. Then a nscf including an external
electric field (lberry= .true.).
After the calculation is done, no polarization due to the external electric
field is printed out.
How can I get this value?

Thanks.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140804/db418b9c/attachment.html
 

[Pw_forum] electric field and ferromagnetic system

[Nossa, Javier]

Dear Quantum Espresso users,
I am trying to combine LSDA+U and electric field calculation in parallel.
I am getting the following error:
%%
 Error in routine c_phase_field (9):
 error in zgetrf
 %%

 stopping ...


I do not know what it means.
I did the LSDA+U without problem, so I wonder if PWSCF has the capability
to do LSDA+U + Electric field in parallel or not.

Here is a my input file:

&control
calculation='scf'
restart_mode='from_scratch',
prefix='NiO2',
lelfield=.true.,
nberrycyc=10
 /
&system
ibrav= 0,
celldm(1)=5.60,
nat=  2, ntyp= 2,
ecutwfc = 50.0,
occupations='fixed',
degauss = 0.00
nspin=2,
tot_magnetization= 2.0,
lda_plus_u = .true.,
Hubbard_U(1)=8
/
&electrons
diagonalization='david',
conv_thr =  1.0d-8,
mixing_beta = 0.5,
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.001d0
/
CELL_PARAMETERS cubic
 1.0 0.0 0.0
 0.0 1.0 0.0
 0.0 0.0 1.0
ATOMIC_SPECIES
 Ni  58.6934 Ni.pbe-n-kjpaw_psl.0.1.UPF
  O  15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Ni  0 0 0
O   0.5 0.5 0.5
K_POINTS {automatic}
6 6 6 0 0 0


Please find attached the output error file



Thank you very much for your help.


-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140722/fc0290e5/attachment.html
 
-- next part --
A non-text attachment was scrubbed...
Name: printscf
Type: application/octet-stream
Size: 23054 bytes
Desc: not available
Url : 
http://pwscf.org/pipermail/pw_forum/attachments/20140722/fc0290e5/attachment.obj
 

[Pw_forum] tight-binding parameters

[Nossa, Javier]

Dear quantum espresso and wannier90 users,

I would like to extract the on-site and overlap tight-binding parameters
for a BaTiO3 perovskite. Could you please let me know where can I find a
tutorial or guide to do so?

Thanks.

-- 
With best regards,
Javier Francisco Nossa

Postdoc at Geophysical Laboratory
Carnegie Institution of Washington
5251 Broad Branch Road, N.W.
Washington, DC 20015-1305
Tel.: 1.240.476.3993
E-mail: jnossa at carnegiescience.edu 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140708/5e309524/attachment.html