Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine

[Prasenjit Ghosh]

On Tue, 15 Feb 2022 at 18:40, Lorenzo Paulatto <
lorenzo.paula...@sorbonne-universite.fr> wrote:

> Thank you Prasenjit, I tested it and it seems correct. I also fixeda
> couple of bugs in plotbands.
>
> Do you want to do a pull request yourself for the file ? (In that case
> I'ld ask you to remove the debug lines) or should I take care to do it?
>
>
Thanks Lorenzo. I think the simplest thing will be that you please go ahead
and take care of it.

With regards,
Prasenjit



> thank you again
>
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> On Feb 15 2022, at 7:29 am, Prasenjit Ghosh 
> wrote:
>
> Dear Lorenzo and others,
>
> I think there is a bug in the above subroutine when either nqx1, nqx2 and
> nqx3, or all of them are greater than 1. The example does not work with the
> original version of the code because a lot of k-points with coordinates
> (0,0,0 are generated as shown below:
>
> k(1) = (  -0.250   0.250   0.250), wk =   0.500
> k(2) = (   0.250  -0.250   0.750), wk =   1.500
> k(3) = (   0.000   0.000   0.000), wk =   0.000
> k(4) = (   0.000   0.000   0.000), wk =   0.000
> k(5) = (   0.000   0.000   0.000), wk =   0.000
> k(6) = (   0.000   0.000   0.000), wk =   0.000
> k(7) = (   0.000   0.000   0.000), wk =   0.000
> k(8) = (   0.000   0.000   0.000), wk =   0.000
> k(9) = (   0.500   0.500   0.500), wk =   0.000
>
> In the above list, k-points #3 to #7 are all (0, 0,0). Because of this,
> when running the bands.x code, it complains and stops.
>
> I was working with QE-6.8. The same problem I think persists also in 7.0.
>
> In line 89 of the subroutine, the value of the counter 'iq' seems to be
> wrongly initialized. With this the array elements are wrongly assigned in
> xk(:,ik). The correct one should be:
>
> iq=nkstot_old
>
> Further the array elements of 'wk', corresponding to the additional
> k-points also need to be set to zero. This can be done right after line 98
> by adding the following line:
> wk(iq)=0.0d0
>
> The modified subroutine is attached.
>
> With regards,
> Prasenjit
>
>
> With regards,
> Prasenjit
> --
> PRASENJIT GHOSH,
> IISER Pune,
> Dr. Homi Bhabha Road, Pashan
> Pune, Maharashtra 411008, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> [image: Sent from Mailspring]
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Probable bug in additional_kpoints.f90 subroutine

[Prasenjit Ghosh]

Dear Lorenzo and others,

I think there is a bug in the above subroutine when either nqx1, nqx2 and
nqx3, or all of them are greater than 1. The example does not work with the
original version of the code because a lot of k-points with coordinates
(0,0,0 are generated as shown below:

k(1) = (  -0.250   0.250   0.250), wk =   0.500
k(2) = (   0.250  -0.250   0.750), wk =   1.500
k(3) = (   0.000   0.000   0.000), wk =   0.000
k(4) = (   0.000   0.000   0.000), wk =   0.000
k(5) = (   0.000   0.000   0.000), wk =   0.000
k(6) = (   0.000   0.000   0.000), wk =   0.000
k(7) = (   0.000   0.000   0.000), wk =   0.000
k(8) = (   0.000   0.000   0.000), wk =   0.000
k(9) = (   0.500   0.500   0.500), wk =   0.000

In the above list, k-points #3 to #7 are all (0, 0,0). Because of this,
when running the bands.x code, it complains and stops.

I was working with QE-6.8. The same problem I think persists also in 7.0.

In line 89 of the subroutine, the value of the counter 'iq' seems to be
wrongly initialized. With this the array elements are wrongly assigned in
xk(:,ik). The correct one should be:

iq=nkstot_old

Further the array elements of 'wk', corresponding to the additional
k-points also need to be set to zero. This can be done right after line 98
by adding the following line:
wk(iq)=0.0d0

The modified subroutine is attached.

With regards,
Prasenjit


With regards,
Prasenjit
-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
!
! Copyright (C) 2020-2014 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
! Written by Lorenzo Paulatto , July 2020
!
MODULE additional_kpoints
  USE kinds, ONLY : DP
  USE parameters,   ONLY : npk
  IMPLICIT NONE
  REAL(DP),ALLOCATABLE :: xk_add(:,:) !, wk_add(:)
  CHARACTER(len=80) :: k_points_add = 'bogus'
  INTEGER :: nkstot_add=0


  CONTAINS
  !
  SUBROUTINE bcast_additional_kpoints
USE mp, ONLY : mp_bcast
USE io_global,  ONLY : ionode_id
USE mp_images,  ONLY: intra_image_comm
!
IMPLICIT NONE
CALL mp_bcast(nkstot_add, ionode_id, intra_image_comm)
IF(nkstot_add==0) RETURN
CALL mp_bcast(xk_add, ionode_id, intra_image_comm)

  END SUBROUTINE
  !
  SUBROUTINE add_additional_kpoints(nkstot, xk, wk)
 USE input_parameters, ONLY : nqx1, nqx2, nqx3
 USE cell_base,ONLY : bg
 USE io_global,ONLY : stdout
 IMPLICIT NONE
 INTEGER,INTENT(inout)  :: nkstot
 REAL(DP),INTENT(inout) :: xk(3,npk), wk(npk)
 !
 REAL(DP),ALLOCATABLE :: xk_old(:,:), wk_old(:)
 INTEGER :: nkstot_old
 INTEGER :: nk1_old, nk2_old, nk3_old
 INTEGER :: k1_old,  k2_old,  k3_old
 INTEGER :: nqtot, i,j,k, iq, jq
 REAL(DP) :: xq(3), rq(3)
 LOGICAL, EXTERNAL  :: matches
 !
! IF(.not.allocated(xk) .or. .not.allocated(wk))&
!   CALL errore("add_kpoints", "K-points not ready yet",1)
 CALL bcast_additional_kpoints()
 IF(nkstot_add==0) RETURN

 IF(matches("crystal",k_points_add))THEN
 CALL cryst_to_cart(nkstot_add,xk_add,bg,+1)
 ENDIF
 !
 ! Back-up existing points
 nkstot_old = nkstot
 ALLOCATE(xk_old(3,nkstot_old))
 ALLOCATE(wk_old(nkstot_old))
 xk_old = xk(1:3, 1:nkstot)
 wk_old = wk(1:nkstot)
! DEALLOCATE(xk,wk)
 nkstot = 0
 !
 ! Simple case: EXX not used or used with self-exchange only: 
 IF( nqx1<=1 .and. nqx2<=1 .and. nqx3<=1 ) THEN
   nkstot = nkstot_old + nkstot_add
   IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
   xk(:,1:nkstot_old) = xk_old
   xk(:,nkstot_old+1:nkstot_old+nkstot_add) = xk_add
   wk(1:nkstot_old) = wk_old
   wk(nkstot_old+1:nkstot_old+nkstot_add) = 0._dp
   nqtot=1
 ELSE
 ! Difficult case: EXX with a finite grid of q-points. Ideally, we would want to use
 ! The grid from module EXX, but it may not have been initialized at this points.
 ! Furthermore, the q-point grid is obtained by opening the k-points one, so this would
 ! be a dog wagging its own tails
   nqtot = nqx1*nqx2*nqx3
   nkstot = nkstot_old + nkstot_add *nqtot
   IF(nkstot>npk) CALL errore("add_kpoint", "Number of k-points exceeded: increase npk in pwcom", 1)
   xk(:,1:nkstot_old) = xk_old
   wk(1:nkstot_old) = wk_old
   
   rq = (/nqx1,nqx2,nqx3/)
   write(stdout,*) rq(1), rq(2), rq(3)
   rq = 1._dp 

Re: [QE-users] Convergence and restart of hp.x

[Prasenjit Ghosh]

Dear Iurii,

Thanks for your response.

>
> For the HP calculation you can try alpha_mix(1)=0.1 or even 0.05. Also
> try to use niter_max = 200 or 300.
>
I have submitted one calculation with niter_max=300. It is running. Let's
see what happens.


>
> For the SCF calculation degauss=0.004 Ry is very small. The system is
> gapped or metallic at the PBE level? Maybe you can try larger values for
> degauss? Also you can try higher values for ecutwfc and ecutrho.
>
>
> It is metallic at PBE level and it is expected to be so. The actual system
that I am interested in is a composite of this one with another material.
However, that involves a larger unit cell. So I thought that it would be
best to do it with this smaller one and understand the method before going
to a larger system.


> > When I go to higher k-mesh, some of the k-points are not converging
> (within 100 iterations).
>
>
> Do you mean some q points that do not converge?
>
>
> Yes. For my system with 2x2x2 q-grid I get the following q-points:


   1   0.0   0.0   0.0   0.12500
   2   0.0   0.0  -0.5   0.37500
   3   0.0  -0.5  -0.5   0.37500
   4  -0.5  -0.5  -0.5   0.12500
The hp.x calculation converged for all the q-points.

Using a 3x3x3 q-grid, I am getting the following q-points:

   1   0.0   0.0   0.0   0.037037037
   2   0.0   0.0   0.3   0.2
   3   0.0   0.3   0.3   0.4
   4   0.3   0.3   0.3   0.296296296

So at q=(0,0,0) and q=(0,0.1/3), the calculation converged. However, for
the third one it is not converging.

Let me try with your suggestions and see if I can make the calculations
converge. I will keep you posted.


With regards,
Prasenjit


> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users  on behalf of
> Prasenjit Ghosh 
> *Sent:* Monday, August 17, 2020 10:57:41 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Convergence and restart of hp.x
>
> Dear Iurii,
>
> Thanks for your prompt response. I would just like to point out that the
> calculation is converging for a smaller q-mesh, 2x2x2 in my case. When I go
> to higher k-mesh, some of the k-points are not converging (within 100
> iterations). I have not yet tried increasing the no. of iterations.
>
> Given below is the input scf file:
>
> 
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='tifesb',
> pseudo_dir = './',
> outdir= './tmp_tifesb'
>
>  /
>  
> ibrav= 1, celldm(1)= 11.343477089,
>  nat=12, ntyp= 3,
> ecutwfc = 60, ecutrho=500,
>occupations='smearing'
>smearing='mv'
>degauss=0.004
>lda_plus_u=.true.
>lda_plus_u_kind=0
>U_projection_type='atomic'
>Hubbard_U(2)=1.0d-10
>Hubbard_U(3)=1.0d-10
>  /
>  
> diagonalization='david'
> mixing_mode = 'local-TF'
> mixing_beta = 0.3
> conv_thr =  1.0d-07
>  /
> 
> /
> 
> cell_dofree='xyz'
> /
> ATOMIC_SPECIES
> Sb 50.9415Sb.pbe-n-rrkjus_psl.1.0.0.UPF
> Fe 26.981539  Fe.pbe-sp-van_mit.UPF
> Ti 26.981539  Ti.pbe-spn-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS (crystal)
> Ti   0.00.00.0
> Ti   0.50.50.0
> Ti   0.00.50.5
> Ti   0.50.00.5
> Fe   0.250000.250000.25000
> Fe   0.750000.750000.25000
> Fe   0.250000.750000.75000
> Fe   0.750000.250000.75000
> Sb   0.50.50.5
> Sb   1.01.00.5
> Sb   0.51.01.0
> Sb   1.00.51.0
> K_POINTS {automatic}
> 12 12 12 1 1 1
>
> The input for the hp.x is given below:
>
> 
> prefix='tifesb'
> outdir='./tmp_tifesb'
> nq1=3, nq2=3, nq3=3
> conv_thr_chi = 1.0d-5
> iverbosity = 2
> alpha_mix(1)=0.2
> /
>
> With regards,
> Prasenjit
>
> On Mon, 17 Aug 2020 at 13:58, Timrov Iurii  wrote:
>
>> Dear Prasenjit Ghosh,
>>
>>
>> > Can someone please indicate other input parameters that can be tuned to
>> reach convergence?
>>
>> You can check the HP documentation, but there are not

Re: [QE-users] Convergence and restart of hp.x

[Prasenjit Ghosh]

Dear Iurii,

Thanks for your prompt response. I would just like to point out that the
calculation is converging for a smaller q-mesh, 2x2x2 in my case. When I go
to higher k-mesh, some of the k-points are not converging (within 100
iterations). I have not yet tried increasing the no. of iterations.

Given below is the input scf file:


calculation = 'scf'
restart_mode='from_scratch',
prefix='tifesb',
pseudo_dir = './',
outdir= './tmp_tifesb'

 /
 
ibrav= 1, celldm(1)= 11.343477089,
 nat=12, ntyp= 3,
ecutwfc = 60, ecutrho=500,
   occupations='smearing'
   smearing='mv'
   degauss=0.004
   lda_plus_u=.true.
   lda_plus_u_kind=0
   U_projection_type='atomic'
   Hubbard_U(2)=1.0d-10
   Hubbard_U(3)=1.0d-10
 /
 
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.3
conv_thr =  1.0d-07
 /

/

cell_dofree='xyz'
/
ATOMIC_SPECIES
Sb 50.9415Sb.pbe-n-rrkjus_psl.1.0.0.UPF
Fe 26.981539  Fe.pbe-sp-van_mit.UPF
Ti 26.981539  Ti.pbe-spn-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Ti   0.00.00.0
Ti   0.50.50.0
Ti   0.00.50.5
Ti   0.50.00.5
Fe   0.250000.250000.25000
Fe   0.750000.750000.25000
Fe   0.250000.750000.75000
Fe   0.750000.250000.75000
Sb   0.50.50.5
Sb   1.01.00.5
Sb   0.51.01.0
Sb   1.00.51.0
K_POINTS {automatic}
12 12 12 1 1 1

The input for the hp.x is given below:


prefix='tifesb'
outdir='./tmp_tifesb'
nq1=3, nq2=3, nq3=3
conv_thr_chi = 1.0d-5
iverbosity = 2
alpha_mix(1)=0.2
/

With regards,
Prasenjit

On Mon, 17 Aug 2020 at 13:58, Timrov Iurii  wrote:

> Dear Prasenjit Ghosh,
>
>
> > Can someone please indicate other input parameters that can be tuned to
> reach convergence?
>
> You can check the HP documentation, but there are not that many parameters
> that can help to converge the HP calculation. Typically, the reason why HP
> does not converge is because there are problems with the SCF calculation.
> Can you share with us your input files for PWscf and HP? This will help us
> to understand what can be the problem.
>
> > Also is there a way to restart the hp.x calculations?
>
>
> Yes. Check examples 7 in the HP repository. You can restart from a q point
> which was not converged (note that for this q point the calculation will be
> done from scratch).
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users  on behalf of
> Prasenjit Ghosh 
> *Sent:* Monday, August 17, 2020 5:10:56 AM
> *To:* Quantum Espresso users Forum
> *Subject:* [QE-users] Convergence and restart of hp.x
>
> Dear all,
>
> I am using hp.x to compute the U value. I have two types of Hubbard atoms
> in my unit cell. I am using qe-6.5.
> For my system with a 2x2x2 q-grid, the calculations converge. However, the
> moment I use a denser grid, the calculations don't converge, even after
> playing around with the mixing parameter.
>
> Can someone please indicate other input parameters that can be tuned to
> reach convergence?
> Also is there a way to restart the hp.x calculations?
>
> With regards,
> Prasenjit
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> Dr. Homi Bhabha Road, Pashan
> Pune, Maharashtra 411008, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Convergence and restart of hp.x

[Prasenjit Ghosh]

Dear all,

I am using hp.x to compute the U value. I have two types of Hubbard atoms
in my unit cell. I am using qe-6.5.
For my system with a 2x2x2 q-grid, the calculations converge. However, the
moment I use a denser grid, the calculations don't converge, even after
playing around with the mixing parameter.

Can someone please indicate other input parameters that can be tuned to
reach convergence?
Also is there a way to restart the hp.x calculations?

With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Convergence of dexx using hybrid functionals

[Prasenjit Ghosh]

I tried with disabling the adaptive_threshold. I don't see any changes.

With regards,
Prasenjit

On Fri, 5 Apr, 2019, 12:55 Lorenzo Paulatto,  wrote:

> The only thing I can think of is disabling adaptive_threshold, or
> changing its parameters
>
> hth
>
> On 04/04/2019 12:10, Prasenjit Ghosh wrote:
> > I realized that the cell parameters are missing.
> >
> > Here they are:
> > CELL_PARAMETERS bohr
> > 5.55357915495   0.0   0.0
> >-2.776789577475  4.80954063011441531183  0.0
> > 0.0   0.0  34.117402123
> >
> > On Thu, 4 Apr 2019 at 13:12, Prasenjit Ghosh  > <mailto:prasenjit@gmail.com>> wrote:
> >
> > These are norm-conserving pseudopotentials from pseudo-dojo.
> >
> > With regards,
> > Prasenjit
> >
> > On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi  > <mailto:p.gianno...@gmail.com>> wrote:
> >
> >     Which pseudopotentials are you using? ultrasoft or
> norm-conserving?
> >
> > Paolo
> >
> > On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh
> > mailto:prasenjit@gmail.com>>
> wrote:
> >
> >
> > Dear all,
> >
> > I am using qe-6.3 to perform hybrid calculations using
> gau-PBE.
> >
> > My system is magnetic and metallic.
> > The problem that I am facing is that the "dexx" is not
> > converging. The smallest value it goes to is 0.00011633 Ry.
> > The variation of "dexx" is given below:
> >
> >   est. exchange err (dexx)  =   0.00208322 Ry
> >   est. exchange err (dexx)  =   0.00056558 Ry
> >   est. exchange err (dexx)  =   0.00025778 Ry
> >   est. exchange err (dexx)  =   0.00015787 Ry
> >   est. exchange err (dexx)  =   0.00012726 Ry
> >   est. exchange err (dexx)  =   0.00012170 Ry
> >   est. exchange err (dexx)  =   0.00011830 Ry
> >   est. exchange err (dexx)  =   0.00011673 Ry
> >   est. exchange err (dexx)  =   0.00011645 Ry
> >   est. exchange err (dexx)  =   0.00011667 Ry
> >   est. exchange err (dexx)  =   0.00011639 Ry
> >   est. exchange err (dexx)  =   0.00011646 Ry
> >   est. exchange err (dexx)  =   0.00011750 Ry
> >   est. exchange err (dexx)  =   0.00011779 Ry
> >   est. exchange err (dexx)  =   0.00011697 Ry
> >   est. exchange err (dexx)  =   0.00011673 Ry
> >   est. exchange err (dexx)  =   0.00011683 Ry
> >   est. exchange err (dexx)  =   0.00011692 Ry
> >   est. exchange err (dexx)  =   0.00011699 Ry
> >   est. exchange err (dexx)  =   0.00011544 Ry
> >   est. exchange err (dexx)  =   0.00011540 Ry
> >   est. exchange err (dexx)  =   0.00011640 Ry
> >   est. exchange err (dexx)  =   0.00011707 Ry
> >   est. exchange err (dexx)  =   0.00011741 Ry
> >   est. exchange err (dexx)  =   0.00011642 Ry
> >   est. exchange err (dexx)  =   0.00011633 Ry
> >   est. exchange err (dexx)  =   0.00011662 Ry
> >   est. exchange err (dexx)  =   0.00011663 Ry
> >   est. exchange err (dexx)  =   0.00011808 Ry
> >   est. exchange err (dexx)  =   0.00011663 Ry
> >   est. exchange err (dexx)  =   0.00011557 Ry
> >   est. exchange err (dexx)  =   0.00011635 Ry
> >   est. exchange err (dexx)  =   0.00011650 Ry
> >   est. exchange err (dexx)  =   0.00011681 Ry
> >   est. exchange err (dexx)  =   0.00011631 Ry
> >   est. exchange err (dexx)  =   0.00011668 Ry
> >   est. exchange err (dexx)  =   0.00011657 Ry
> >
> > Can you please let me know what parameters (apart from those
> > related to smearing) in the input file can be used to
> > control the convergence of the fock integral ?
> >
> > The following is my input file:
> >
> >
> > 
> >  calculation = 'relax

Re: [QE-users] Convergence of dexx using hybrid functionals

[Prasenjit Ghosh]

I realized that the cell parameters are missing.

Here they are:
CELL_PARAMETERS bohr
   5.55357915495   0.0   0.0
  -2.776789577475  4.80954063011441531183  0.0
   0.0   0.0  34.117402123

On Thu, 4 Apr 2019 at 13:12, Prasenjit Ghosh 
wrote:

> These are norm-conserving pseudopotentials from pseudo-dojo.
>
> With regards,
> Prasenjit
>
> On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi 
> wrote:
>
>> Which pseudopotentials are you using? ultrasoft or norm-conserving?
>>
>> Paolo
>>
>> On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh 
>> wrote:
>>
>>>
>>> Dear all,
>>>
>>> I am using qe-6.3 to perform hybrid calculations using gau-PBE.
>>>
>>> My system is magnetic and metallic.
>>> The problem that I am facing is that the "dexx" is not converging. The
>>> smallest value it goes to is 0.00011633 Ry. The variation of "dexx" is
>>> given below:
>>>
>>>  est. exchange err (dexx)  =   0.00208322 Ry
>>>  est. exchange err (dexx)  =   0.00056558 Ry
>>>  est. exchange err (dexx)  =   0.00025778 Ry
>>>  est. exchange err (dexx)  =   0.00015787 Ry
>>>  est. exchange err (dexx)  =   0.00012726 Ry
>>>  est. exchange err (dexx)  =   0.00012170 Ry
>>>  est. exchange err (dexx)  =   0.00011830 Ry
>>>  est. exchange err (dexx)  =   0.00011673 Ry
>>>  est. exchange err (dexx)  =   0.00011645 Ry
>>>  est. exchange err (dexx)  =   0.00011667 Ry
>>>  est. exchange err (dexx)  =   0.00011639 Ry
>>>  est. exchange err (dexx)  =   0.00011646 Ry
>>>  est. exchange err (dexx)  =   0.00011750 Ry
>>>  est. exchange err (dexx)  =   0.00011779 Ry
>>>  est. exchange err (dexx)  =   0.00011697 Ry
>>>  est. exchange err (dexx)  =   0.00011673 Ry
>>>  est. exchange err (dexx)  =   0.00011683 Ry
>>>  est. exchange err (dexx)  =   0.00011692 Ry
>>>  est. exchange err (dexx)  =   0.00011699 Ry
>>>  est. exchange err (dexx)  =   0.00011544 Ry
>>>  est. exchange err (dexx)  =   0.00011540 Ry
>>>  est. exchange err (dexx)  =   0.00011640 Ry
>>>  est. exchange err (dexx)  =   0.00011707 Ry
>>>  est. exchange err (dexx)  =   0.00011741 Ry
>>>  est. exchange err (dexx)  =   0.00011642 Ry
>>>  est. exchange err (dexx)  =   0.00011633 Ry
>>>  est. exchange err (dexx)  =   0.00011662 Ry
>>>  est. exchange err (dexx)  =   0.00011663 Ry
>>>  est. exchange err (dexx)  =   0.00011808 Ry
>>>  est. exchange err (dexx)  =   0.00011663 Ry
>>>  est. exchange err (dexx)  =   0.00011557 Ry
>>>  est. exchange err (dexx)  =   0.00011635 Ry
>>>  est. exchange err (dexx)  =   0.00011650 Ry
>>>  est. exchange err (dexx)  =   0.00011681 Ry
>>>  est. exchange err (dexx)  =   0.00011631 Ry
>>>  est. exchange err (dexx)  =   0.00011668 Ry
>>>  est. exchange err (dexx)  =   0.00011657 Ry
>>>
>>> Can you please let me know what parameters (apart from those related to
>>> smearing) in the input file can be used to control the convergence of the
>>> fock integral ?
>>>
>>> The following is my input file:
>>>
>>>
>>>
>>> calculation = 'relax'
>>> prefix='titanium_${a}'
>>> pseudo_dir = './'
>>> outdir='./tmp'
>>> /
>>>  
>>> ibrav=0, nat=  3, ntyp= 3, nspin= 2,
>>> ecutwfc =80, occupations= 'smearing',
>>> starting_magnetization(1)= 1.0d0,
>>> starting_magnetization(2)=-1.0d0,
>>> smearing= 'mv', degauss= 0.007
>>> exxdiv_treatment='none'
>>> input_dft='gaupbe'
>>> nqx1=5,nqx2=5,nqx3=1
>>> x_gamma_extrapolation=.false.
>>> ecutfock=90.0d0
>>>
>>>  /
>>>  
>>> electron_maxstep = 100
>>> diagonalization='cg'
>>> mixing_mode = 'local-TF'
>>> mixing_beta = 0.2
>>> conv_thr =  1.0d-8
>>> adaptive_thr=.true.
>>>  /
>>> 
>>> ion_dynamics='damp'
>>> /
>>> ATOMIC_SPECIES
>>>  Ti1 47.867 Ti.upf
>>>  Ti2 47.867 Ti.upf
>>>  C  12.01  C.upf
>>> CELL_PARAMETERS bohr
>>>${a}   0.

Re: [QE-users] Convergence of dexx using hybrid functionals

[Prasenjit Ghosh]

These are norm-conserving pseudopotentials from pseudo-dojo.

With regards,
Prasenjit

On Thu, 4 Apr 2019 at 13:17, Paolo Giannozzi  wrote:

> Which pseudopotentials are you using? ultrasoft or norm-conserving?
>
> Paolo
>
> On Thu, Apr 4, 2019 at 8:37 AM Prasenjit Ghosh 
> wrote:
>
>>
>> Dear all,
>>
>> I am using qe-6.3 to perform hybrid calculations using gau-PBE.
>>
>> My system is magnetic and metallic.
>> The problem that I am facing is that the "dexx" is not converging. The
>> smallest value it goes to is 0.00011633 Ry. The variation of "dexx" is
>> given below:
>>
>>  est. exchange err (dexx)  =   0.00208322 Ry
>>  est. exchange err (dexx)  =   0.00056558 Ry
>>  est. exchange err (dexx)  =   0.00025778 Ry
>>  est. exchange err (dexx)  =   0.00015787 Ry
>>  est. exchange err (dexx)  =   0.00012726 Ry
>>  est. exchange err (dexx)  =   0.00012170 Ry
>>  est. exchange err (dexx)  =   0.00011830 Ry
>>  est. exchange err (dexx)  =   0.00011673 Ry
>>  est. exchange err (dexx)  =   0.00011645 Ry
>>  est. exchange err (dexx)  =   0.00011667 Ry
>>  est. exchange err (dexx)  =   0.00011639 Ry
>>  est. exchange err (dexx)  =   0.00011646 Ry
>>  est. exchange err (dexx)  =   0.00011750 Ry
>>  est. exchange err (dexx)  =   0.00011779 Ry
>>  est. exchange err (dexx)  =   0.00011697 Ry
>>  est. exchange err (dexx)  =   0.00011673 Ry
>>  est. exchange err (dexx)  =   0.00011683 Ry
>>  est. exchange err (dexx)  =   0.00011692 Ry
>>  est. exchange err (dexx)  =   0.00011699 Ry
>>  est. exchange err (dexx)  =   0.00011544 Ry
>>  est. exchange err (dexx)  =   0.00011540 Ry
>>  est. exchange err (dexx)  =   0.00011640 Ry
>>  est. exchange err (dexx)  =   0.00011707 Ry
>>  est. exchange err (dexx)  =   0.00011741 Ry
>>  est. exchange err (dexx)  =   0.00011642 Ry
>>  est. exchange err (dexx)  =   0.00011633 Ry
>>  est. exchange err (dexx)  =   0.00011662 Ry
>>  est. exchange err (dexx)  =   0.00011663 Ry
>>  est. exchange err (dexx)  =   0.00011808 Ry
>>  est. exchange err (dexx)  =   0.00011663 Ry
>>  est. exchange err (dexx)  =   0.00011557 Ry
>>  est. exchange err (dexx)  =   0.00011635 Ry
>>  est. exchange err (dexx)  =   0.00011650 Ry
>>  est. exchange err (dexx)  =   0.00011681 Ry
>>  est. exchange err (dexx)  =   0.00011631 Ry
>>  est. exchange err (dexx)  =   0.00011668 Ry
>>  est. exchange err (dexx)  =   0.00011657 Ry
>>
>> Can you please let me know what parameters (apart from those related to
>> smearing) in the input file can be used to control the convergence of the
>> fock integral ?
>>
>> The following is my input file:
>>
>>
>>
>> calculation = 'relax'
>> prefix='titanium_${a}'
>> pseudo_dir = './'
>> outdir='./tmp'
>> /
>>  
>> ibrav=0, nat=  3, ntyp= 3, nspin= 2,
>> ecutwfc =80, occupations= 'smearing',
>> starting_magnetization(1)= 1.0d0,
>> starting_magnetization(2)=-1.0d0,
>> smearing= 'mv', degauss= 0.007
>> exxdiv_treatment='none'
>> input_dft='gaupbe'
>> nqx1=5,nqx2=5,nqx3=1
>> x_gamma_extrapolation=.false.
>> ecutfock=90.0d0
>>
>>  /
>>  
>> electron_maxstep = 100
>> diagonalization='cg'
>> mixing_mode = 'local-TF'
>> mixing_beta = 0.2
>> conv_thr =  1.0d-8
>> adaptive_thr=.true.
>>  /
>> 
>> ion_dynamics='damp'
>> /
>> ATOMIC_SPECIES
>>  Ti1 47.867 Ti.upf
>>  Ti2 47.867 Ti.upf
>>  C  12.01  C.upf
>> CELL_PARAMETERS bohr
>>${a}   0.0   0.0
>>   -${bx}  ${by}  0.0
>>0.0   0.0  34.117402123
>> ATOMIC_POSITIONS (crystal)
>> Ti1  0.3   0.7   0.568980897
>> Ti2  0.3   0.7   0.431019103
>> C   -0.0  -0.0   0.5
>> K_POINTS {automatic}
>> 15 15 1 0 0 0
>>
>>
>> With regards,
>> Prasenjit
>>
>> --
>> PRASENJIT GHOSH,
>> IISER Pune,
>> Dr. Homi Bhabha Road, Pashan
>> Pune, Maharashtra 411008, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>> ___
&g

[QE-users] Convergence of dexx using hybrid functionals

[Prasenjit Ghosh]

Dear all,

I am using qe-6.3 to perform hybrid calculations using gau-PBE.

My system is magnetic and metallic.
The problem that I am facing is that the "dexx" is not converging. The
smallest value it goes to is 0.00011633 Ry. The variation of "dexx" is
given below:

 est. exchange err (dexx)  =   0.00208322 Ry
 est. exchange err (dexx)  =   0.00056558 Ry
 est. exchange err (dexx)  =   0.00025778 Ry
 est. exchange err (dexx)  =   0.00015787 Ry
 est. exchange err (dexx)  =   0.00012726 Ry
 est. exchange err (dexx)  =   0.00012170 Ry
 est. exchange err (dexx)  =   0.00011830 Ry
 est. exchange err (dexx)  =   0.00011673 Ry
 est. exchange err (dexx)  =   0.00011645 Ry
 est. exchange err (dexx)  =   0.00011667 Ry
 est. exchange err (dexx)  =   0.00011639 Ry
 est. exchange err (dexx)  =   0.00011646 Ry
 est. exchange err (dexx)  =   0.00011750 Ry
 est. exchange err (dexx)  =   0.00011779 Ry
 est. exchange err (dexx)  =   0.00011697 Ry
 est. exchange err (dexx)  =   0.00011673 Ry
 est. exchange err (dexx)  =   0.00011683 Ry
 est. exchange err (dexx)  =   0.00011692 Ry
 est. exchange err (dexx)  =   0.00011699 Ry
 est. exchange err (dexx)  =   0.00011544 Ry
 est. exchange err (dexx)  =   0.00011540 Ry
 est. exchange err (dexx)  =   0.00011640 Ry
 est. exchange err (dexx)  =   0.00011707 Ry
 est. exchange err (dexx)  =   0.00011741 Ry
 est. exchange err (dexx)  =   0.00011642 Ry
 est. exchange err (dexx)  =   0.00011633 Ry
 est. exchange err (dexx)  =   0.00011662 Ry
 est. exchange err (dexx)  =   0.00011663 Ry
 est. exchange err (dexx)  =   0.00011808 Ry
 est. exchange err (dexx)  =   0.00011663 Ry
 est. exchange err (dexx)  =   0.00011557 Ry
 est. exchange err (dexx)  =   0.00011635 Ry
 est. exchange err (dexx)  =   0.00011650 Ry
 est. exchange err (dexx)  =   0.00011681 Ry
 est. exchange err (dexx)  =   0.00011631 Ry
 est. exchange err (dexx)  =   0.00011668 Ry
 est. exchange err (dexx)  =   0.00011657 Ry

Can you please let me know what parameters (apart from those related to
smearing) in the input file can be used to control the convergence of the
fock integral ?

The following is my input file:


   
calculation = 'relax'
prefix='titanium_${a}'
pseudo_dir = './'
outdir='./tmp'
/
 
ibrav=0, nat=  3, ntyp= 3, nspin= 2,
ecutwfc =80, occupations= 'smearing',
starting_magnetization(1)= 1.0d0,
starting_magnetization(2)=-1.0d0,
smearing= 'mv', degauss= 0.007
exxdiv_treatment='none'
input_dft='gaupbe'
nqx1=5,nqx2=5,nqx3=1
x_gamma_extrapolation=.false.
ecutfock=90.0d0

 /
 
electron_maxstep = 100
diagonalization='cg'
mixing_mode = 'local-TF'
mixing_beta = 0.2
conv_thr =  1.0d-8
adaptive_thr=.true.
 /

ion_dynamics='damp'
/
ATOMIC_SPECIES
 Ti1 47.867 Ti.upf
 Ti2 47.867 Ti.upf
 C  12.01  C.upf
CELL_PARAMETERS bohr
   ${a}   0.0   0.0
  -${bx}  ${by}  0.0
   0.0   0.0  34.117402123
ATOMIC_POSITIONS (crystal)
Ti1  0.3   0.7   0.568980897
Ti2  0.3   0.7   0.431019103
C   -0.0  -0.0   0.5
K_POINTS {automatic}
15 15 1 0 0 0


With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
___
users mailing list
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Re: [QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?

[Prasenjit Ghosh]

t: activation energy (->) =   1.685458 eV
> c7-s3a-s3b3a_4-6.out: activation energy (->) =   1.740686 eV
> c7-s3a-s3b3a_4-6.out: activation energy (->) =   1.776677 eV
> c7-s3a-s3b3a_4-6.out: activation energy (->) =   1.798476 eV
> c7-s3a-s3b3a_4-6.out: activation energy (->) =   1.806176 eV
> c7-s3a-s3b3a_4-6.out: activation energy (->) =   1.914046 eV
> c7-s3a-s3b3a_4-6.out: activation energy (->) =   2.132878 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   2.382686 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   2.682303 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.614730 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.716488 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.523647 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.674435 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.847742 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.966379 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.025959 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.035208 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.005759 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.936845 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.832218 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.704590 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.569345 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.517441 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.640303 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.728584 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =  10.002702 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.864286 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.912397 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.951635 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   3.986159 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.018418 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.048976 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.076079 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.102185 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.126032 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.149055 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.172015 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.193528 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.208020 eV
> c7-s3a-s3b3a_4-7.out: activation energy (->) =   4.218971 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   2.784042 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   2.820444 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   2.986462 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   3.179667 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   3.382462 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   3.577127 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   3.705595 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   3.821968 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   3.927265 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.065568 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.247275 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.441568 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.741135 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.004585 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.116258 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.167764 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.121337 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.464851 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.826352 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   6.182057 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   6.521889 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   6.835273 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   7.114188 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   7.339333 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   7.518661 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   7.223193 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.527339 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.916336 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   5.045743 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.964376 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.891619 eV
> c7-s3a-s3b3a_4-8.out: activation energy (->) =   4.889109 eV
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: 
>
>
> ___
> users mailing list
> users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>

-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] Advt: Postdoc position in the area of Computational Heterogeneous Catalysis

[Prasenjit Ghosh]

There is an opening for a Post-doc position in the group of Dr. Prasenjit
Ghosh at IISER Pune, India in the area of Computational Heterogeneous
Catalysis. Initially the position is for a period of one year and might be
extended by two more years. The details of the advertisement is given in
the link below:

http://www.iiserpune.ac.in/userfiles/files/Web%20advertisement%2067-2017(1).
pdf

The application form has a specific format. One can find it here
<http://www.iiserpune.ac.in/userfiles/files/Application%20form%20-%2067-2017.doc>
.

*The application deadline is Nov. 5, 2017.*


-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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Re: [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC

[Prasenjit Ghosh]

Thanks Paolo.
Will try it out and keep posted.

With regards,
Prasenjit

On 28 September 2017 at 19:20, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> yes, it is fixed (or at least, I hope so) in the svn version and in the
> almost-released 6.2 version
>
> Paolo
>
> On Thu, Sep 28, 2017 at 2:53 PM, Prasenjit Ghosh <prasenjit@gmail.com>
> wrote:
>
>> Dear Paolo,
>> Thanks for your reply.
>> Has it been fixed in the svn version of the code or are there any patches
>> available?
>>
>> With regards,
>> Prasenjit
>>
>> On Sep 28, 2017 4:21 PM, "Paolo Giannozzi" <p.gianno...@gmail.com> wrote:
>>
>>> There was a bug in exact exchange calculations with spin-orbit:
>>>
>>>   * EXX in noncolinear/spin-orbit case wasn't correct (r13453)
>>>
>>> so it is not unlikely that your 'negative dexx' error is due to that
>>>
>>> Paolo
>>>
>>> On Wed, Sep 27, 2017 at 6:57 AM, VineetKumar Pandey <
>>> vineetkumar.pan...@students.iiserpune.ac.in> wrote:
>>>
>>>>
>>>>
>>>> Dear users,
>>>>   I am doing an SCF calculation for monolayer PbI2 by
>>>> means of exchange function gaupbe with SOC(spin-orbit coupling). The kmesh
>>>> and qmesh used for this calculation are 15 x 15 x1 and 3x3x1, respectively.
>>>> Just after it does the first step to refine exchange calculation it gives
>>>> me an error "dexx is negative". However, I was able to run the same SCF
>>>> calculation using the same kmesh but with different qmesh of size 1x1x1. I
>>>> again get the same error when calculation is done with the qmesh of 1x1x1
>>>> and on full BZ kpoints of 15x15x1. I have also tried for a range of
>>>> ecutfock from 360 to 600 Ry but I still end up getting the same error.
>>>>
>>>> Can you please help me to understand and rectify this error?
>>>>
>>>> Please find attached input and output files in this email.
>>>> Best Wishes
>>>> Vineet Kumar Pandey
>>>> IISER PUNE, INDIA
>>>> PINCODE-411008
>>>>
>>>> Phone: +91 8853094275 <+91%2088530%2094275>
>>>>
>>>>
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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 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
>>>
>>>
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>>
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>
>
>
> --
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> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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Re: [Pw_forum] negatice dexx error in scf calculation with hybrid functional GAUPBE by incorporating SOC

[Prasenjit Ghosh]

Dear Paolo,
Thanks for your reply.
Has it been fixed in the svn version of the code or are there any patches
available?

With regards,
Prasenjit

On Sep 28, 2017 4:21 PM, "Paolo Giannozzi"  wrote:

> There was a bug in exact exchange calculations with spin-orbit:
>
>   * EXX in noncolinear/spin-orbit case wasn't correct (r13453)
>
> so it is not unlikely that your 'negative dexx' error is due to that
>
> Paolo
>
> On Wed, Sep 27, 2017 at 6:57 AM, VineetKumar Pandey <
> vineetkumar.pan...@students.iiserpune.ac.in> wrote:
>
>>
>>
>> Dear users,
>>   I am doing an SCF calculation for monolayer PbI2 by
>> means of exchange function gaupbe with SOC(spin-orbit coupling). The kmesh
>> and qmesh used for this calculation are 15 x 15 x1 and 3x3x1, respectively.
>> Just after it does the first step to refine exchange calculation it gives
>> me an error "dexx is negative". However, I was able to run the same SCF
>> calculation using the same kmesh but with different qmesh of size 1x1x1. I
>> again get the same error when calculation is done with the qmesh of 1x1x1
>> and on full BZ kpoints of 15x15x1. I have also tried for a range of
>> ecutfock from 360 to 600 Ry but I still end up getting the same error.
>>
>> Can you please help me to understand and rectify this error?
>>
>> Please find attached input and output files in this email.
>> Best Wishes
>> Vineet Kumar Pandey
>> IISER PUNE, INDIA
>> PINCODE-411008
>>
>> Phone: +91 8853094275 <+91%2088530%2094275>
>>
>>
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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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Re: [Pw_forum] vc-relax analysis doubt

[Prasenjit Ghosh]

Dear Ricardo,

Probably your scf is not converging in 100 cycles.that's why it is
stopping.

Also, as an alternative, you can achieve the same by manually varying your
celldm(3), keeping the in plane lattice vectors fixed.

With regards,

Prasenjit

On 31 August 2017 at 15:28, Ricardo Afonso <rica...@df.ufscar.br> wrote:

> Dear Lorenzo,
>
> I was not asking to someone to recompile my code and did what I have just
> done. By other reason, what I'm looking for is if there is any error in
> what I have just done, in terms of my input file. For example, changing
> upscale may bring some difficult to the code to keep the convergence.
> I did not mean to anyone testing my code or something like that. I'm sorry
> if that is what sounded. Anyway, I have gone through a good piece of this
> forum, but it does not seem that anyone came across the fact that after a
> few 'bfgs' cycles the limit of 'scf' cycles is reached. I'm open as wall
> for any reference, book, video or website of help, once this "error" keeps
> coming up for my structures.
>
> Otherwise, thank you for your answer.
>
> Regards.
>
> On 31 August 2017 at 05:08, Lorenzo Paulatto <lorenzo.paula...@impmc.upmc.
> fr> wrote:
>
>> Dear Alfonso
>> do you really expect someone to:
>> 1. modify her code
>> 2. recompile it
>> 3. search and download all the pseudopotentials you used
>> 4. write a script to submit the job
>> 5. waste some valuable computing hours
>> 6. wait
>>
>> just for the sake of solving *your* problem?
>>
>> Try to make the list shorter if you need some help..
>>
>> kind regards
>>
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> phone: +33 (0)1 442 79822 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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>
>
>
> --
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> Student of Magnetism and Superconductivity Group
> Federal University of Sao Carlos
>
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Re: [Pw_forum] problem in vc-relax convergence

[Prasenjit Ghosh]

It is quite natural if you optimize the cell parameter along the
z-direction also in your vc-relax. The system will try to minimize its
energy by interacting with the periodic images along z, i.e., tending to
form bulk. In order to do so, the value of the cell parameter will reduce
along z.

If you are interested in finding the lattice parameters in the plane of
your sheet, you should do a vc-relax calculation keeping the z fixed.

Since you have a 4x4 unit cell, you can also try to do manually by varying
in-plane lattice parameter, plot the total energy vs a and find the minima
of the curve.

With regards,
Prasenjit

On 29 August 2017 at 10:37, <l.esl...@srbiau.ac.ir> wrote:

> On 2017-08-28 11:40, Lorenzo Paulatto wrote:
> > Dear Leila,
> >
> > if the total energy keeps decreasing, that it is completely normal: it
> > means that you started from an energy saddle point. It may however
> > indicate that your initial crystal structure was wrong.
> >
> > kind regards
> >
> >
> > On 28/08/17 07:22, l.esl...@srbiau.ac.ir wrote:
> >> Hi all,
> >>
> >> We are trying to perform vc-relax calculation for a single layer ZnO
> >> sheet in the presence of an oxygen vacancy in a 4*4 suppercell. We
> >> have
> >> used espresso-5.4.0. with different psudopotentials such as GGA,
> >> NORMCONS and non relativistic Pseudopotentials: "O.pbe-mt_fhi.upf and
> >> Zn.pbe-mt_fhi.upf,  as well as GBRV pseudopotentials:
> >> “o_pbe_v1.2.uspp.F.UPF” and “zn_pbe_v1.uspp.F.UPF”. The calculations
> >> do
> >> not return any error. However, convergences of force and pressure do
> >> not
> >> occur even after long time running of the calculations. In fact, the
> >> code starts to decrease force and pressure but after a couple of
> >> relaxation steps they increase. I would be grateful if anyone could
> >> kindly give me any piece of advice to solve the problem.
> >> many thanks,
> >>
> >> Leila Eslami
> >> Department of physics,
> >> Islamic Azad University,
> >> Tehran, Iran
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>
>
>
> Dear Lorenzo,
> thank you for your kind attention. I checked the total energy of the
> system and it keeps decreasing. However, there is another ambiguous
> point in the results. In fact, as our system is a sheet and we set 15
> Angstrom distance between subsequent layers in z-direction, I expect
> that the z-components of atomic positions do not change during relation
> process. But after a couple of relation steps this happens. To me it
> doesn't seem normal
>
> regards,
> Leila Eslami
>   Department of physics,
>   Islamic Azad University,
>   Tehran, Iran
>
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Re: [Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug

[Prasenjit Ghosh]

Thanks a lot Nicola and Paolo.

Paolo, is there some quick fix for the bug?

With regards,

Prasenjit

On 28 August 2017 at 21:17, Paolo Giannozzi <p.gianno...@gmail.com> wrote:

> There is a problem with reduced-cutoff calculations (using ecutfock <
> 4*ecutwfc) and k-points. Thank you for reporting this
>
> Paolo
>
> On Mon, Aug 28, 2017 at 8:33 AM, Prasenjit Ghosh <prasenjit@gmail.com>
> wrote:
>
>> Dear all,
>>
>> We are doing calculations for my system (PbI2) with hybrid functionals
>> (using the ACE algorithm) and norm conserving pseudopotentials. Presently
>> we are performing this calculations using scalar relativistic
>> non-conserving pseudopotentials for Pb and I. The pseudopotentials have
>> been generated by me using PBE functionals. I have tested these (at the
>> level of GGA) and it can reproduce well the lattice parameters and
>> electronic bandstructure of a range of different compounds (from metallic
>> Pb to ionic PbI2 and CsPbBr3).
>>
>> When we perform the hybrid calculations using GAU-PBE, we find that the
>> total energy differs when we use 1 core and 4 cores. The energy difference
>> is about 0.23 Ry. However, for both the cases, the standard GGA-PBE
>> calculations give same results (total energy). Even the band gap with
>> GAU-PBE (using 1 and 4 cores) are same. A look into the output file
>> suggests that the difference comes from
>> -averaged Fock potential + Fock energy.
>>
>> Since I have generated the pseudopotential, I thought that there might be
>> some issue with this. Hence to cross check, I downloaded the normconserving
>> pseudopotentials for Pb and I from http://theossrv1.epfl.ch/Main/
>> Pseudopotentials (pbe.0.3.1.tgz). For these two pseudopotentials also
>> the total energies (1 core vs 4 cores) differ. The input files,
>> pseudopotential files and the output files can be downloaded from the link
>> given below:
>>
>> http://www.iiserpune.ac.in/~pghosh/QE/
>>
>> These results are reproducible on different machines, using different
>> compilers (eg. gfortran vs intel).
>>
>> I think that there is a bug in the code, particularly the part where the
>> contributions to total energy from EXX is collected. If the developers can
>> suggest where exactly to look for in the code, I can give it a try to sort
>> it out.
>>
>> With regards,
>>
>> Prasenjit.
>>
>> --
>> PRASENJIT GHOSH,
>> IISER Pune,
>> Dr. Homi Bhabha Road, Pashan
>> Pune, Maharashtra 411008, India
>>
>> Phone: +91 (20) 2590 8203 <+91%2020%202590%208203>
>> Fax: +91 (20) 2589 9790 <+91%2020%202589%209790>
>>
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>
>
>
> --
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> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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[Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug

[Prasenjit Ghosh]

Dear all,

We are doing calculations for my system (PbI2) with hybrid functionals
(using the ACE algorithm) and norm conserving pseudopotentials. Presently
we are performing this calculations using scalar relativistic
non-conserving pseudopotentials for Pb and I. The pseudopotentials have
been generated by me using PBE functionals. I have tested these (at the
level of GGA) and it can reproduce well the lattice parameters and
electronic bandstructure of a range of different compounds (from metallic
Pb to ionic PbI2 and CsPbBr3).

When we perform the hybrid calculations using GAU-PBE, we find that the
total energy differs when we use 1 core and 4 cores. The energy difference
is about 0.23 Ry. However, for both the cases, the standard GGA-PBE
calculations give same results (total energy). Even the band gap with
GAU-PBE (using 1 and 4 cores) are same. A look into the output file
suggests that the difference comes from
-averaged Fock potential + Fock energy.

Since I have generated the pseudopotential, I thought that there might be
some issue with this. Hence to cross check, I downloaded the normconserving
pseudopotentials for Pb and I from http://theossrv1.epfl.ch/Main/
Pseudopotentials (pbe.0.3.1.tgz). For these two pseudopotentials also the
total energies (1 core vs 4 cores) differ. The input files, pseudopotential
files and the output files can be downloaded from the link given below:

http://www.iiserpune.ac.in/~pghosh/QE/

These results are reproducible on different machines, using different
compilers (eg. gfortran vs intel).

I think that there is a bug in the code, particularly the part where the
contributions to total energy from EXX is collected. If the developers can
suggest where exactly to look for in the code, I can give it a try to sort
it out.

With regards,

Prasenjit.

-- 
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IISER Pune,
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Pune, Maharashtra 411008, India

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Re: [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?

[Prasenjit Ghosh]

Since the hybrid functionals are non ab initio, you can play around with
the % of EXX to see how that affects the band gap (assuming everything else
is fine). Or else you can use GGA+U with U on both Zn and O to correct the
band gap as has been shown in the following paper

J. Phys. Chem. C, * 119 *, 3060 (2015)

and J. Am. Chem. Soc. *133, *5893 (2011).

With regards,

Prasenjit

On 8 August 2017 at 14:54, Tan Hengxin <tanh...@gmail.com> wrote:

> Dear all,
>
> I am doing some calculations on the HSE06 (25% EXX) band gap of wurtzite
> ZnO with experimental structure, and find that I cannot get the usual value
> of ~2.4 eV. My value is just ~2.1 eV.
> Maybe my norm-conserving pseudopotentials (NC-PPs) of Zn and O are not
> very good. So I also tried the NC-PPs for Zn and O from the
> pslibrary.0.3.1. However, the gap is even smaller (~1.8 eV). (All PPs are
> based on PBE xc.)
> I have also done different tests with different parameters, containing
> nbnd, nqx1, nqx2, nqx3, k-mesh. But I still cannot get 2.4 eV for the HSE
> gap.
>
> So could anyone provide a guidance on how to obtain the usual HSE band gap
> of 2.4 eV for wurtzite ZnO ? The input parameters are as follows, and the
> output file calculated with the NC-PPs from the pslibrary.0.3.1 is also
> attached. Thank you in advance!
>
> My input parameters for the scf run:
> 
>   calculation   = 'scf',
>   prefix= 'ZnO',
>   pseudo_dir= './',
> ! nstep = 200,
>   verbosity = 'high',
>   wf_collect= .true.
>   etot_conv_thr = 1.0D-5,
>   forc_conv_thr = 1.0D-4,
>   restart_mode  = 'from_scratch',
>   outdir= './temp_out',
> /
> 
>   ibrav = 0,
> ! celldm(1) = 1.88972688,
>   nat   = 4,
>   ntyp  = 2,
>   ecutwfc   = 60,
> ! ecutrho   = 240,
> ! nosym = .true.
>   nbnd  = 36,
> ! occupations   = 'smearing',
> ! degauss   = 0.000367,
> ! smearing  = 'gaussian',
>   input_dft = 'hse',
>   exx_fraction  = 0.25,
> ! screening_parameter = 0.106
> ! exxdiv_treatment= gygi-baldereschi
>   nqx1 = 3, nqx2 = 3, nqx3 = 2,
> ! nspin = 2
> ! starting_magnetization(1) = 1.0,
> ! starting_magnetization(2) = -1.0,
> ! lda_plus_u= .true.
> ! hubbard_U(5)  = 2.59,
> ! hubbard_alpha(2) = 0.d0,
> ! hubbard_U(2) = 3,
> /
> 
> ! electron_maxstep = 100,
>   mixing_mode   = 'plain',
>   mixing_beta   = 0.7,
>   conv_thr  = 1.D-8,
> ! startingwfc   ='atomic+random',
> ! startingpot   ='atomic',
> /
> 
>   ion_dynamics  = 'bfgs',
>   pot_extrapolation = 'atomic',
>   upscale   = 100,
>   trust_radius_ini  = 0.5,
> /
> 
>   cell_dynamics = 'bfgs',
>   press_conv_thr= 0.5,
>   cell_dofree   = 'all',
> /
>
> ATOMIC_SPECIES
>  Zn 65.38 Zn.pbe-nc.UPF
>  O  15.999O.pbe-nc.UPF
>
> CELL_PARAMETERS (angstrom)
>  3.249 0.000 0.000
> -1.625 2.814 0.000
>  0.000 0.000 5.205
>
> ATOMIC_POSITIONS (crystal)
> Zn0.33343 0.66687 0.0
> Zn0.66627 0.33313 0.5
> O 0.33343 0.66687 0.38269
> O 0.66627 0.33313 0.88269
>
> K_POINTS {automatic}
>  9 9 6 0 0 0
>
> Regards,
> Hengxin Tan, PhD
> Department of Physics
> Tsinghua University.
> --
>
> Tan Hengxin
> Department of physics, THU.
> Beijing 100084, China
> Office: B403,New Science Building
> E-mail:t <e-mail%3ath...@mails.tsinghua.edu.cn>anh...@gmail.com
>
>
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Re: [Pw_forum] ELF plotting problem

[Prasenjit Ghosh]

If I remember correctly ELF works only with norm conserving
pseudopotentials.

Prasenjit

On 3 May 2017 at 20:13, Rita Maji <rita.m...@niser.ac.in> wrote:

> Dear Dr. Pablo,
> The problem is coming only for ELF (plot_num =8) calculation , I have also
> done plot_num=9 and others which are working properly .
> Also I have used same no. of cores for the calculations.
> The elf plot is coming like this, please see the attachment , which I am
> not able to understand .
>
> Thanks,
> Rita
>
> On Wed, May 3, 2017 at 7:15 PM, Pablo García Risueño <
> garcia.risu...@gmail.com> wrote:
>
>> Dear Rita
>>
>> By a coincidence, I had a very similar problem today (I use plot_num=7
>> instead of 8). Finally, everything went all right with the input file
>> below.
>>
>>
>> 
>>filplot='wavefunction700.wfn',
>>kband=700,
>>outdir='./',
>>plot_num=7,
>>kpoint=1,
>>lsign=.true.,
>>spin_component=0,
>> /
>> 
>>iflag=3,
>>output_format=5
>>fileout = 'Si35H36-band700.xsf'
>> /
>>
>> Please note that it is necessary that you run pw.x and pp.x with the same
>> number of cores, e.g. using:
>>
>>  mpirun -np 32 /QE_files/pw.x < scf.in
>>  mpirun -np 32 /QE_files/pp.x < wfcs.in
>>
>> I hope that this can help you. Best regards.
>>
>> 2017-05-02 19:45 GMT+02:00 Rita Maji <rita.m...@niser.ac.in>:
>>
>>> Hi All,
>>> There is some problem in ELF calculation . following is the input file,
>>> can anybody help me .
>>>
>>> 
>>>   outdir = './tmp'
>>>   prefix = 'nh3'
>>>   filplot = 'local'
>>>   plot_num = 8
>>> /
>>> 
>>>   iflag = 3
>>>   output_format = 5
>>>   fileout = 'diff.xsf'
>>> /
>>>
>>>
>>>
>>>
>>> Thanks,
>>> Rita
>>> NISER, BHUBANESWAR
>>> INDIA
>>>
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>>
>>
>> --
>> --
>>
>> Dr. Pablo García Risueño
>>
>> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
>> 20146 Hamburg
>>
>> Tel. +49 040 42 83 84 82 7
>>
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Re: [Pw_forum] missing tutorials

[Prasenjit Ghosh]

You can find a recent set of lecture slides with files for the hands on
session in the link given below:

http://www.iiserpune.ac.in/~smr2626/talks-presentations.html

Hope this helps.

With regards,

Prasenjit

On 11 October 2016 at 18:17, yelena <yel...@ipb.ac.rs> wrote:

> Hello!
>
> I've been wondering what happened to tutorials from NSF/Democritos
> Summer School on Materials Modeling from First-Principles: Theory and
> Practice, Santa Barbara, July 2009.
> http://media.quantum-espresso.org/santa_barbara_2009_07/
> I have young co-worker who would highly benefit from watching videos and
> tutorials that were available on this link. Can we find it somewhere
> else?
>
> Best regards,
>
> J.Pesic
> Institute of Physics Belgrade
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Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

[Prasenjit Ghosh]

Dear Cristoph,

If you are doing the band structure calculations for the orthorhombic
phase, the band gap is severely underestimated even without SO coupling.
The picture becomes better if you relax the structure and then calculate
the band gap. Also with and without van der waals effect the structure
significantly and hence the electronic structure also. For details you can
take a look at a recent work of our's (see both the main paper where the
effect of phonons are discussed and the SI where there is a comparison with
and without vdw on the electronic strucute). The link is given below:

http://pubs.acs.ohttp://
pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b01168rg/doi/abs/10.1021/acs.nanolett.6b01168

With regards,

Prasenjit

On 8 September 2016 at 07:41, Christoph Wolf(신소재공학과) <chw...@postech.ac.kr>
wrote:

> Dear Frederico!
>
>
>
> The experimental band gap is 2.3-2.4 depending on the method used; my band
> gap is less than 0.5 eV – rather drastic underestimation. For the
> orthorhombic phase there are two or three references, but they do not agree
> well in terms of the location of the gap (sometimes gamma, sometimes
> R-point) and I am not sure if they applied scissors (it is not stated in
> the manuscript).
>
>
>
> The interesting thing is that the BSE absorption spectrum for the cubic
> cspbbr3 (a=5.6 A) agrees quite well with my experimental values but the XRD
> pattern suggests I have o-CsPbBr3. I am following the YAMBO GaSb tutorial
> (it calculates exactly what I want to calculate); but I am curios where I
> went wrong with my scf/nscf calculation…
>
>
>
> Thank you for your suggestions!
>
>
>
> Yours,
>
> Chris
>
>
>
> Christoph Wolf
>
> POSTECH university
>
> Dep. Materials Science and Engineering
>
> Chung-am ro 77
>
> Pohang, Gyungbuk
>
> Republic of Korea
>
>
> 30POSTECH
>
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[Pw_forum] non-local vdW functionals and Spin orbit coupling

[Prasenjit Ghosh]

Dear all,

I was wondering whether the non-local vdW functionals implemented in QE
work with spin orbit coupling.

With regards,

Prasenjit


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Re: [Pw_forum] Possible bug in PHonon 5.4.0

[Prasenjit Ghosh]

Sorry, forgot to attach the make.sys file.

Prasenjit

On 6 May 2016 at 11:37, Prasenjit Ghosh <prasenjit@gmail.com> wrote:

> Dear Iurii,
>
> Thank you for your reply. I did not do any modification of the code.
>
> As per your suggestion, I commented out lines 65 and 66 in dv_of_drho.f90
> and ran the phonon calculation again. However, this time I get a
> segmentation fault just after the code prints out the list of modes, their
> symmetries and enters the routine to do the linear response calculations
> with an external electric field to compute born effective charges and
> dielectric constant.
>
> I am attaching the input files for PW and PH and the pseudopotential
> files. The pseudopotentials are with non linear core corrections. We are
> interested into studying the effects of van der Waals interaction in the
> vibrational modes of the system and the dielectric constant. Please note
> that for the same system, with same pseudopotentials, we could successfully
> run the phonon calculations using QE-5.2.1. The only difference here is the
> inclusion of vdW through Grimme's in the relax and scf calculations.
>
>
> The machine is a POWER7 3.83GHz. Attached is the make.sys where you can
> find the compile and library specifications.
>
> With regards,
>
> Prasenjit
>
>
>
> On 5 May 2016 at 19:52, Timrov Iurii <iurii.tim...@epfl.ch> wrote:
>
>> Dear Prasenjit Gnosh,
>>
>>
>> The subroutine dv_of_drho.f90 was moved from espresso/PHonon/PH to
>> espresso/LR_Modules, because there have been some restructuring in the
>> Quantum ESPRESSO 5.4.0. You may try to comment out the lines 65 and 66 in
>> dv_of_drho.f90 and see if this solves the problem (I think it should). Did
>> you do any modifications in the code or use the original version 5.4.0? The
>> check lines 65 and 66 were introduced in order to avoid the wrong usage of
>> this subroutine in other parts of Quantum ESPRESSO when trying to use the
>> non-linear core correction in some specific cases.
>>
>>
>> Could you report please the input files of your calculations (PWscf and
>> PHonon), version of the compiler and libraries, and the information about
>> the machine on which you run the code. This will be very helpful for us to
>> examine closer such a wrong behaviour of the code. Thank you for reporting!
>>
>>
>> Best regards,
>>
>> Iurii
>>
>>
>> --
>> Dr. Iurii Timrov
>> Postdoctoral Researcher
>> Swiss Federal Institute of Technology Lausanne (EPFL)
>> Laboratory of Theory and Simulation of Materials (THEOS)
>> CH-1015 Lausanne, Switzerland
>> +41 21 69 34 881
>> http://people.epfl.ch/265334
>>
>> --
>> *From:* pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on
>> behalf of Prasenjit Ghosh <prasenjit@gmail.com>
>> *Sent:* Thursday, May 5, 2016 2:47 PM
>> *To:* PWSCF Forum
>> *Subject:* [Pw_forum] Possible bug in PHonon 5.4.0
>>
>> Dear developers,
>>
>> I was trying to do phonon calculations with version 5.4.0
>>
>> The calculation crashed with the following message:
>>
>>  from dv_of_drho : error # 1
>>  drhoc is not present in the input of the routine
>>
>>
>> When I tried to look for the dv_of_rho subroutine, I do not find the file
>> in the distribution. However, in version 5.3.0, there is a file
>> "dv_of_drho.f90" in the PH directory.
>>
>> With regards,
>>
>> Prasenjit
>> --
>> PRASENJIT GHOSH,
>> IISER Pune,
>> Dr. Homi Bhabha Road, Pashan
>> Pune, Maharashtra 411008, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>>
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>
>
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> Dr. Homi Bhabha Road, Pashan
> Pune, Maharashtra 411008, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
>



-- 
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IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790


make
Description: Binary data
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[Pw_forum] Possible bug in PHonon 5.4.0

[Prasenjit Ghosh]

Dear developers,

I was trying to do phonon calculations with version 5.4.0

The calculation crashed with the following message:

 from dv_of_drho : error # 1
 drhoc is not present in the input of the routine


When I tried to look for the dv_of_rho subroutine, I do not find the file
in the distribution. However, in version 5.3.0, there is a file
"dv_of_drho.f90" in the PH directory.

With regards,

Prasenjit
-- 
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Re: [Pw_forum] Spin orbit coupling with hybrid functional

[Prasenjit Ghosh]

Thanks Lorenzo.

Prasenjit

On 5 December 2015 at 01:08, Lorenzo Paulatto <
lorenzo.paula...@impmc.upmc.fr> wrote:

> On Friday, December 04, 2015 05:44:59 PM Prasenjit Ghosh wrote:
> > Dear all,
> >
> > Is it possible to do spin-orbit calculations with hybrid functionals in
> QE?
> >
> > With regards,
> >
> > Prasenjit
>
> Yes, but only norm-conserving pseudpotentials
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115
> 4 place Jussieu 75252 Paris Cédex 05
>
>
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[Pw_forum] Spin orbit coupling with hybrid functional

[Prasenjit Ghosh]

Dear all,

Is it possible to do spin-orbit calculations with hybrid functionals in QE?

With regards,

Prasenjit

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[Pw_forum] Probable bug in dynmat.f90 in versions 5.1, 5.1.2 and 5.2.1

[Prasenjit Ghosh]

Dear all,

I think there is a minor bug in the dynmat.f90 in the above versions of the
phonon code. This bug is related to the reading of the crystal axis from
"matdyn.xml" file (when one does a spin-orbit/non-collinear phonon
calculation) and converting them in units of alat.

In line 170 of the code at(3,3) (read from the .xml file) is divided by
a0=celldm(1). However, in the .xml file, "at" is already in units of alat.

This results in printing of wrong lattice vectors, when one tries to see
the phonon modes in xsf. Commenting off line no 170 gives correct results.

With regards,

Prasenjit

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Re: [Pw_forum] Q2R code and phonon at gamma

[Prasenjit Ghosh]

For gamma point calculation you can directly use dynmat.x for imposition of
asr.

Prasenjit

On 8 August 2015 at 00:30, David Foster <davidfoster...@yahoo.com> wrote:

> Dear users,
> I calculated phonons at gamma point of a 2*2 supercell of graphene after
> vc-relax>scf.
> all frequencies are positive.
> Now, I need to use q2r.x code to impose ASR on them.
> The ph.x generated one matdyn file which I named it as "graph22G.dyn",
> but q2r.x code searches for graph22G.dyn0. I didn't use grid of q-point,
> so, I
> only have one dyn file.
> I also used the trick of the header of q2r.f90 file, with nr1,nr2,nr3,
> nfile, and filin:
> nr1=150, nr2=150, nr3=300
> nfile=1
> graph22G.dyn
> but q2r.x, in this case, shows the error of namelist.
>
> I am not sure that the q2r.x can be used for gamma point only, or it is
> only for grid of q-points.
> Should I use phcg.x instead of ph.x for gamma point?
> Any guide will be appreciated.
>
>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
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Re: [Pw_forum] Problem with determination of U using linear response

[Prasenjit Ghosh]

Dear Matteo,

Thanks for the clarification.


>
> I do not know the answer to your question (it probably depends on the
> details of the DOS of your system) but the situation does not look tragic
> to me.
>

I agree with you that the situation does not look tragic. What should one
look for in the DOS? Also how seriously should one take the difference
between 6.60012 and 6.60162 (these are occupations at alpha=0.0 and ideally
should be zero.

Also a general question..if one wants to determine the magnetic ground
state of a system, then how sensitive is the value of U to the magnetic
structure? What is the correct approach and/or practical to determine U in
this case?

With regards,

Prasenjit

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[Pw_forum] Problem with determination of U using linear response

[Prasenjit Ghosh]

Dear all,

I am using linear response to determine U for Fe. In my system, there are
two types of Fe atom, one in which the Fe is in an O octahedron and the
second in which it is in an O terahedron.
When I am plotting the occupation number of the Fe d as a function of
perturbation alpha (-0.2 .le. alpha .le 0.2), for the non interacting
electron system, I am not getting a linear plot for the whole range of
alpha while for the interacting one it remains linear.
For example when Fe is in the O octahedra, the response does not remain
linear for alpha is greater than 0.05 or less than -0.05. However, for the
interacting case, it remains linear for the whole regime (please refer to
the attached plot for Fe in O octahedra).
Further for this case for alpha=0, the occupation for the interacting and
non interacting ones are not exactly same. While for the non-interacting
one the occupation is 6.60012, it is 6.60162 for the interacting one.

Similarly for the tethedra, for alpha=-0.2, the non-interacting response
does not remain linear while for the interacting one it remains linear.

I was wondering whether one has faced similar situations and if so can
provide me some hints as to what might be the probable reason for the same?

Below is the input file I am using for the calculation:

for alpha in -0.20 -0.15 -0.10 -0.05 0.00 0.05 0.10 0.15 0.20

do

mkdir /scratch/pghosh/octfe/alpha$alpha

cd /scratch/pghosh/octfe/alpha$alpha

ethr=`grep ethr /home/pghosh/Ca2Fe2O5/octfe/scf.out | tail -1 | awk '{print
$3}'`

rm -rf Ca2Fe2O5-noU-vcrel-AFM.*

cp -r ../Ca2Fe2O5-noU-vcrel-AFM.* .

cat > scf-octFe.$alpha.in << EOF
 
calculation = 'scf',
prefix = 'Ca2Fe2O5-noU-vcrel-AFM',
outdir = '/scratch/pghosh/octfe/alpha$alpha'
pseudo_dir = '/home/pghosh/pseudo'
 /
 
ibrav =  0,
celldm(1)=10.25176385
nat = 36,
ntyp = 5,
ecutwfc = 45
ecutrho = 320
nspin=2
starting_magnetization(2)=-1.0
starting_magnetization(3)=1.0
starting_magnetization(4)=-1.0
occupations='smearing'
degauss=0.001
smearing='gaussian'
lda_plus_u = .true.,
U_projection_type = 'atomic',
Hubbard_U(2) = 1.d-10
Hubbard_U(3) = 1.d-10
Hubbard_U(4) = 1.d-10
Hubbard_U(5) = 1.d-10
Hubbard_alpha(4) = $alpha
 /
 
mixing_beta = 0.3
 conv_thr = 1.0d-8,
startingwfc = 'file',
startingpot = 'file',
diago_thr_init = $ethr
 /

ATOMIC_SPECIES
 Ca 87.62 Ca.pw91-nsp-van.UPF
 Fe1 47.867 Fe.pw91-sp-van_ak.UPF
 Fe2 47.867 Fe.pw91-sp-van_ak.UPF
 Fe3 47.867 Fe.pw91-sp-van_ak.UPF
 O 15.999 O.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Ca   0.479439516   0.108738866   0.023376810
Ca   0.979439516   0.391261134   0.476623190
Ca   0.520560484   0.608738866   0.976623190
Ca   0.020560484   0.891261134   0.523376810
Ca   0.520560484   0.891261134   0.976623190
Ca   0.020560484   0.608738866   0.523376810
Ca   0.479439516   0.391261134   0.023376810
Ca   0.979439516   0.108738866   0.476623190
Fe3  0.0   0.0  -0.0
Fe1  0.5   0.5   0.5
Fe1  0.0   0.5  -0.0
Fe1  0.5  -0.0   0.5
Fe2  0.948517158   0.25000   0.935170308
Fe2  0.448517158   0.25000   0.564829692
Fe2  0.051482842   0.75000   0.064829692
Fe2  0.551482842   0.75000   0.435170308
O0.262959232   0.985181682   0.237331409
O0.762959232   0.514818318   0.262668591
O0.737040768   0.485181682   0.762668591
O0.237040768   0.014818318   0.737331409
O0.737040768   0.014818318   0.762668591
O0.237040768   0.485181682   0.737331409
O0.262959232   0.514818318   0.237331409
O0.762959232   0.985181682   0.262668591
O0.027189198   0.140319152   0.069344138
O0.527189198   0.359680848   0.430655862
O0.972810802   0.640319152   0.930655862
O0.472810802   0.859680848   0.569344138
O0.972810802   0.859680848   0.930655862
O0.472810802   0.640319152   0.569344138
O0.027189198   0.359680848   0.069344138
O0.527189198   0.140319152   0.430655862
O0.586951586   0.25000   0.888451999
O0.086951586   0.25000   0.611548001
O0.413048414   0.75000   0.111548001
O0.913048414   0.75000   0.388451999
K_POINTS (automatic)
9 3 9 1 1 1
CELL_PARAMETERS (alat)
   0.991167212   0.0   0.0
   0.0   2.746908521   0.0
   0.0   0.0   1.023657125
EOF



With regards,

Prasenjit
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Re: [Pw_forum] Phonon calculation using vdw-DF van der waals's correction

[Prasenjit Ghosh]

Dear Emine and others,

I have downloaded the development branch "espresso-ph" to test the phonon
calculations with vdW. Are there any special flags in the phonon input
files which we need to use? Also it seems that "rev-vdW-DF2" is not
available..the only available ones are vdW-DF1 and vdW-DF2 and
vdW-vv10. Am I right?

With regards,

Prasenjit

On 10 February 2015 at 15:55, Emine Kucukbenli <kucuk...@gmail.com> wrote:

> Hi all, I see in svn history that the development branch "espresso-ph" was
> created to implement exactly that and as far as i can see it is in working
> condition. I dont know how much it is aligned with the latest svn trunk
> (last branch update is on revision 9294) but you could give it a try and
> let us know how it works.cheers.emine
>
> On Tue, Feb 10, 2015 at 6:50 AM, Florian Altvater <altva...@berkeley.edu>
> wrote:
>
>>  Dear Debnath,
>> as of last November no vdW corrections are implemented for DFPT phonon
>> calculations (ph.x) yet.
>> (http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html)
>>
>> You could revert to the FD scripts that are shipped with the 5.1 package.
>> (Folder FD in PHonon)
>>
>> Flo
>>
>> PS: If this information is outdated, I would be delighted to hear
>> otherwise :)
>>
>>
>> Am 09.02.2015 um 21:41 schrieb Debnath Talukdar:
>>
>>Dear QE users
>>  Currently I am doing phonon calculation of bilayer germanene using
>> espresso-5.1 phonon package.  When I am use van der waals's effect through
>> exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon
>> mode have imaginary frequencies.
>>
>>  Can anyone please let me know whether phonon with van der Waals
>> functional is implemented or not?
>>
>>  With regards
>>  Debnath Talukdar
>>  IISER Pune
>>
>>
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>
>
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[Pw_forum] Regarding consistency of DFT in psuedopotentials and in pw input file for van der Waals correction

[Prasenjit Ghosh]

Dear all,

While using the different van der Waals functionals often people use a
different description of the exchange & correlation in the pseudopotential
files and override those with the appropriate value of input_dft in the pw
input file. For example I generate a pseudopotential with DFT="PBE" and use
that to do a calculation where in the input file I use input_dft="rVV10".

I was wondering whether this is the correct way to do it? In principle one
should generate the pseudopotential also with DFT="rVV10".

With regards,

Prasenjit

PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
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Re: [Pw_forum] about GGA+U calculation

[Prasenjit Ghosh]

Dear Bipul,

ZnO is tricky...if you are interested in correct band gap opening and
positioning of the VBM and CBM, you need to apply U on both Zn and O. The
recommended values are 12 and 6.5 eV for Zn and O respectively (see  J. Am.
Chem. Soc. 2011, 133, 5893-5899). However, unlike other cases, these does
not have a physical significance.

Prasenjit

On 24 December 2014 at 10:41, Bipul Rakshit <bipu...@gmail.com> wrote:

>
> Dear PWSCF users,
> I am doing GGA+U calculation for ZnO wurtzite structure. I attached the
> input file for the same.
> My doubt is for using "Hubbard U" we are using two additional tags
> (compared to simple GGA calculation)
>lda_plus_u = .true.,
>   Hubbard_U(1) =8.0, Hubbard_U(2)=0.0,
>
> So I am applying Hubbard U=8 eV on my first species (i.e. Zn) and 0.0 eV
> on Oxygen.
> But how can I understand that this Hubbard U of 8 eV is applied on Zn- d
> states?
> or do I have to specify some additional tags or something?
>
> Kindly help in this matter.
>
> Thanks
> --
> Dr. Bipul Rakshit
> Research Associate,
> Institute of Physics (IOP),
> Bhubaneswar- 751 005
> Orissa
> India
>
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[Pw_forum] Post doc position at Indian Institute of Science Education and Research, Pune, India

[Prasenjit Ghosh]

Dear all,

There is an opening for a post doctoral position in the departments of
Physics and Chemistry (one each) at the Indian Institute of Science
Education and Research, Pune, India in the area of Computational Material
Science. He/she should be experienced in density functional theory or/and
molecular dynamics simulation. Experience in kinetic Monte Carlo
simulations will be an added advantage.The selected candidate can work
independently or in collaboration with my research group. For details
regarding the salary and hiring methods please refer to the link given
below:

http://www.iiserpune.ac.in/opportunities/postdoctoral-research-associate

The application deadline is January 1, 2015.

Please feel free to write to me in case of any queries.

With regards,

Prasenjit
-- 
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Re: [Pw_forum] Relativistic ultrasoft pseudopotential for Co

[Prasenjit Ghosh]

Hi Cyrille,

Good to hear from you. Things are going fine in Pune. Hope you and your
family are doing fine.

Thanks for the information. Actually I had a old version of the PS library
which had the norm-conserving PSP. I will try out the new version.

My affiliation comes by default in my signature along with the mail. For
some strange reason it did not happen in my last mail.

With regards,

Prasenjit


-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790


On 31 October 2014 16:31, BARRETEAU Cyrille <cyrille.barret...@cea.fr>
wrote:

>  Hi Prasenjit
>
> Hope everything is going fine in Pune...
>
> Have a look at the pslibrary. There is a relativistic pbe pseudo in the
> 1.0.0 version
>
> http://www.qe-forge.org/gf/project/pslibrary/frs/?action=FrsReleaseBrowse_package_id=41
>
> Cyrille
>
> ps: Do not forget so give your affiliation...
>
>
> --
> *Cyrille Barreteau*
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> 
> DTU Nanotech
> Ørsteds Plads, building 345E
> DK-2800 Kgs. Lyngby,  DENMARK
> 
> +33 1 69 08 29 51 / +33  6 47 53 66 52  (mobile)   (Fr)
> +4545 25 63 12/  +45 28 72 55 18  (mobile)  (Dk)
> email: cyrille.barret...@cea.fr  /  cyr...@nanotech.dtu.dk
> Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/
>
> ---
>--
> *De :* pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] de la part
> de Prasenjit Ghosh [prasenjit@gmail.com]
> *Envoyé :* vendredi 31 octobre 2014 11:12
> *À :* PWSCF Forum
> *Objet :* [Pw_forum] Relativistic ultrasoft pseudopotential for Co
>
>Dear all,
>
>  I was wondering if any one has full relativistic ultrasoft
> pseudopotential with PBE exchange correlation functional for Co and if so
> he/she can share it with me.
>
>  With regards,
>
>  Prasenjit
>
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>



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[Pw_forum] Relativistic ultrasoft pseudopotential for Co

[Prasenjit Ghosh]

Dear all,

I was wondering if any one has full relativistic ultrasoft pseudopotential
with PBE exchange correlation functional for Co and if so he/she can share
it with me.

With regards,

Prasenjit
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[Pw_forum] negative phonon frequencies for 1-D polymer chain

[Prasenjit Ghosh]

Did you try using the acoustic sum rule and see whether the imaginary
frequencies are still there? Also can I have a look at the vc-relax output
file?

Prasenjit


On 14 April 2014 11:10, ankit jain  wrote:

> Hello Prasenjit,
>
> I am getting negative phonon frequencies for non-gamma points also. After
> structure optimization, the total force is 0.20 Ry/au and pressure is
> -0.24 kbar.
>
> I am using ecutwfc of 100 Ry, which is converged with respect to the total
> energy of the system. I am not able to do convergence with respect to
> phonon modes as some modes have negative frequencies. Is there a way to do
> ecutwfc convergence for phonon modes without calculating phonon frequencies?
>
> I am atatching my pw.in, ph.in pw.out and ph.out files (which I forgot to
> attch in my original mail) here.
>
> Thanks,
> ANkit Jain
>
>
> On Mon, Apr 14, 2014 at 1:29 AM, Prasenjit Ghosh  gmail.com>wrote:
>
>> For which q-point are you getting the imaginary modes? If it is at gamma,
>> then it may be related to the instability in the structure, if it is at
>> other q-points, may be lattice parameter is not properly optimized. How
>> large is the stress you are getting at the end of the vc-relax calculation
>> (when the code recalculates the total energy, stress and forces with the
>> optimized lattice parameters & atomic positions). Also have you checked the
>> convergence of the phonon modes with ecutwfc because typically the phonons
>> converge much slowly with the size of the basis set than other parameters?
>>
>> With regards,
>>
>> Prasenjit
>>
>>
>> On 13 April 2014 21:55, Ankit  wrote:
>>
>>> Hello QE developers and users,
>>>
>>> I am trying to calculate phonon dispersion using ph.x and matdyn.x
>>> routines of QE and I am stuck woth negative frequencies for a while now.
>>>
>>> I have a 1-D chain of polyethylene which has 6 atoms in the unit-cell.
>>> The polymer chain is aligned in z-direction and I have added vacuum on
>>> x- and y- direction. I did the structure relaxation and I am getting
>>> total force after relaxtion as 0.20, which I guess is sufficiently
>>> small.
>>>
>>> After relaxation, when I am trying to calculate phonon dispersion using
>>> ph.x and matdyn.x I am getting netting frequencies for some of the
>>> phonon modes. I  searched online and on QE mailing list and tried couple
>>> of different things:
>>>
>>> 1. The negative frequencies are appearing for non-gamma point as well,
>>> so I guess its not a ASR issue. Anyway, I am using ASR but even after
>>> this I am getting negative frequencies.
>>> 2. I reduced my tr2_ph and conv_thr to 1.0d-14 and 1.0d-15 which I guess
>>> are very small as suggested on QE FAQs.
>>> 3. I checked phonon mode shapes for modes with negative frequencies and
>>> they do not look like rotational mode.
>>> 4. I tried changing number of k points from 6 to 12 in z direction but
>>> this is also not the cause.
>>>
>>> I am really stuck here and not sure about the cause of negative
>>> frequencies. With vc-relax, my structure is getting relaxed which I
>>> guess means my structure is stable. But then I am not sure why I am
>>> getting negative frequencies.
>>>
>>> I really appreciate any help or suggestions.
>>>
>>> Thanks,
>>>
>>> Ankit Jain
>>> IIT Indore,
>>> Indore,
>>> India
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> PRASENJIT GHOSH,
>> IISER Pune,
>> Dr. Homi Bhabha Road, Pashan
>> Pune, Maharashtra 411008, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>>
>> ___
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>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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[Pw_forum] negative phonon frequencies for 1-D polymer chain

[Prasenjit Ghosh]

For which q-point are you getting the imaginary modes? If it is at gamma,
then it may be related to the instability in the structure, if it is at
other q-points, may be lattice parameter is not properly optimized. How
large is the stress you are getting at the end of the vc-relax calculation
(when the code recalculates the total energy, stress and forces with the
optimized lattice parameters & atomic positions). Also have you checked the
convergence of the phonon modes with ecutwfc because typically the phonons
converge much slowly with the size of the basis set than other parameters?

With regards,

Prasenjit


On 13 April 2014 21:55, Ankit  wrote:

> Hello QE developers and users,
>
> I am trying to calculate phonon dispersion using ph.x and matdyn.x
> routines of QE and I am stuck woth negative frequencies for a while now.
>
> I have a 1-D chain of polyethylene which has 6 atoms in the unit-cell.
> The polymer chain is aligned in z-direction and I have added vacuum on
> x- and y- direction. I did the structure relaxation and I am getting
> total force after relaxtion as 0.20, which I guess is sufficiently
> small.
>
> After relaxation, when I am trying to calculate phonon dispersion using
> ph.x and matdyn.x I am getting netting frequencies for some of the
> phonon modes. I  searched online and on QE mailing list and tried couple
> of different things:
>
> 1. The negative frequencies are appearing for non-gamma point as well,
> so I guess its not a ASR issue. Anyway, I am using ASR but even after
> this I am getting negative frequencies.
> 2. I reduced my tr2_ph and conv_thr to 1.0d-14 and 1.0d-15 which I guess
> are very small as suggested on QE FAQs.
> 3. I checked phonon mode shapes for modes with negative frequencies and
> they do not look like rotational mode.
> 4. I tried changing number of k points from 6 to 12 in z direction but
> this is also not the cause.
>
> I am really stuck here and not sure about the cause of negative
> frequencies. With vc-relax, my structure is getting relaxed which I
> guess means my structure is stable. But then I am not sure why I am
> getting negative frequencies.
>
> I really appreciate any help or suggestions.
>
> Thanks,
>
> Ankit Jain
> IIT Indore,
> Indore,
> India
>
>
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[Pw_forum] MASTANI Summer School (June 30 - July 12, 2014, IISER Pune, India)

[Prasenjit Ghosh]

Dear all,

We are happy to announce the Summer School on MAterials Simulations Theory
And NumerIcs to be held at Indian Institute of Science Education and
Research, Pune, India.

The school will comprise of lectures followed by hands on session using the
Quantum ESPRESSO Software.

You can find the details at the link given below:

http://www.iiserpune.ac.in/~smr2626/

With regards,

Prasenjit

-- 
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[Pw_forum] Calculation of U for Fe co-existing in two different oxidation state

[Prasenjit Ghosh]

Dear Matteo,



> I assume you have already downloaded and got familiar with the tutorial
> from the webpage of Quantum Espresso to calculate U. The only tricky part
> is that the 3+ and 2+ Fe have to be treated as atoms of different kind
> (although associated with the same pseudopotential) and perturbed
> independently.
>

Yes, I have done that.

Thanks for your suggestion. I will follow your suggestion and try it out.

Prasenjit


>
>
> --
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056Fax +1 612 626 7246
>

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[Pw_forum] Calculation of U for Fe co-existing in two different oxidation state

[Prasenjit Ghosh]

Dear all,

I am trying to do some calculations for iron oxide, in which the Fe is
present in both the oxidation states, +2 and +3. Can any one suggest how to
determine the value of U for such cases?

With regards,

Prasenjit

-- 
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[Pw_forum] bader analysis

[Prasenjit Ghosh]

I was curious that whether similar issues can arise also for the case of
Voronoi charge analysis.Any comments?

Prasenjit


On 31 May 2013 14:41, Giuseppe Mattioli wrote:

>
> Dear Sakhrawi Taoufek (and Ari, Giovanni, Axel)
> I've done some test with the Bader post processing tool few months ago. I
> have found/can suggest:
>
> 1) It works well with PAW PPs only.
>
> 2) After reaching "normal" convergence in the pw.x (vc-relax, relax, scf)
> calculation, a new scf calculation should be done by using a denser fft grid
> than the one reported in the pw.x output; I do not now if nscf are
> implemented in this case. The convergence of Bader charges should be checked
> against the denser grid, but a factor 2 seems to be always sufficient to
> ensure convergence.
>
> 3) As pointed out by Ari, the pp.x calculations must be done by using
> plot_num= 17, that is, the all-electron reconstructed charge density.
>
> 4) Atoms on the cell boundaries seem to lead to severe instabilities of
> the Bader charge estimates, but I did not perform in-depth tests in this
> case.
>
> HTH
>
> Giuseppe
>
> On Friday 31 May 2013 09:55:09 Giovanni La Penna wrote:
> > Dear Dr Sakhrawi Taoufek,
> >
> >   I used the Bader's analysis you mentioned on
> > cube files generated with PP:
> >
> > http://dx.doi.org/10.1007/s00214-011-0955-3
> >
> > There is a problem in the core contribution
> > to charge density that MUST be included. I made
> > this manually (see article above for some details).
> > Maybe, PP improvements nowadays allow this
> > operation more easily (and more accurately).
> >
> > HTH,
> >Giovanni
> >
> > National research council of Italy (CNR)
> > Institute for chemistry of organometallic compounds (ICCOM)
> > Sesto Fiorentino (Firenze), Italy
> > tel.: +39 0555225264 / skype: giovannilapenna
> > http://www.iccom.cnr.it/lapenna
> >
> > On Fri, 31 May 2013, Sakhrawi Taoufek wrote:
> > > Dear all,
> > > i want to study charge transfer in interface metal/oxide with bader
> > > analysis, i looked in the archive of the forum,  found this link
> > >
> > > http://theory.cm.utexas.edu/vtsttools/bader/
> > > but corresponds to vasp code.
> > > how can i proceed after generating a cube with pp.x??
> > > thinks
> > >
> > >
> > > 
> > > Sakhraoui Taoufik
> > > Phd student, LMCN
> > > Monastir, Tunisia
> > > 
>
>
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
>    Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00015 - Monterotondo Stazione (RM)
>Tel + 39 06 90672836 - Fax +39 06 90672316
>E-mail: 
>ResearcherID: F-6308-2012
>
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[Pw_forum] Random phase approximation

[Prasenjit Ghosh]

Dear developers,

I would like to know if Random Phase approximation has been implemented in
Quantum Espresso and if so whether there are any examples.

With regards,

Prasenjit

-- 
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[Pw_forum] Van Voorhis spin polarized van der Waals functional

[Prasenjit Ghosh]

 Hello,
Is there any implementation of the spin polarized van der Waals functional
proposed by T. Van Voorhis and co workers [PRL, 103, 063004 (2009)] in QE,
if not are there any plans for its implementation?

-- 
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[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

[Prasenjit Ghosh]

Dear Nisha,

The following may be the case: I am not sure but you can have a look.
http://www.democritos.it/pipermail/pw_forum/2009-October/014548.html

In 5.0.2, for hexagonal unit cell, the a vector should be aligned parallel
to the x-axis.

Prasenjit


On 6 March 2013 13:03, mohnish pandey  wrote:

> It seems you are messing up with the symmetry by the way you are defining
> the cell. I ran your input file wit nosym = .true and it works. Though
> your original input file is giving me a symmetry error, so I tried without
> symmetry, may be you can do the same.
>
> On Wed, Mar 6, 2013 at 6:48 AM, Nisha Agrawal  gmail.com>wrote:
>
>> Hi
>>
>> I am using the below configuration while installing the Parallel
>> version of Quantum Espresso-5.0.2
>>
>> 1. Intel MPI
>> 2. Intel compose xe_2013 ( Intel MKL-11.0, ifort 13.0, Intel MKL LAPACK &
>> FFTW3)
>>
>> I) Below are the steps I am using to configure and install quantum
>> espresso-5.0.2 ( attached make.sys file)
>>
>> Step 1: below is the configure command
>>
>> ./configure --prefix=~/espresso_5.0.2 MPIF90=mpiifort FC=ifort
>> F77=ifort F90=ifort CXX=icpc CC=icc
>> BLAS_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
>> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm"
>> LAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/"
>>
>> FFT_LIBS="/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/libfftw3x_cdft_ilp64.a"
>> SCALAPACK_LIBS="-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/
>> -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64"
>>
>> Step 2: make all
>>
>> II) Command for execution
>>
>> mpirun -np 2 ./bin/pw.x -in BN.in
>>
>>  III) While running I am getting the following error message (
>> attached input file)
>>
>>
>>
>> ---
>>  Program PWSCF v.5.0.2 (svn rev. 9392) starts on  4Mar2013 at 16:50:15
>>
>>  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.php
>>
>>  Parallel version (MPI), running on 2 processors
>>  R & G space division:  proc/nbgrp/npool/nimage =   2
>>
>>  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
>>  Reading input from ./only-BN.in
>> Warning: card  ignored
>> Warning: card / ignored
>> [eval_infix.c] A parsing error occurred
>> helper string:
>> -
>> error code:
>> Error: missing operand
>>
>> [eval_infix.c] A parsing error occurred
>> helper string:
>> -
>>
>>  %%
>>  Error in routine card_atomic_positions (1):
>>  Error while parsing atomic position card.
>> error code:
>> Error: missing operand
>>
>>  
>>
>>  stopping ...
>>
>>  %
>>  Error in routine card_atomic_positions (1):
>>  Error while parsing atomic position card.
>>  
>>
>>  stopping ...
>>
>> 
>>
>>
>> Kindly help to resolve this issue.
>>
>>
>>
>> With Thanks & Regards
>> Nis
>>
>>
>>
>>
>> "Apologizing does not mean that you are wrong and the other one is
>> right...
>> It simply means that you value the relationship much more than your ego.."
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Regards,
> MOHNISH,
> -
> Mohnish Pandey,
> PhD Student,
> Center for Atomic Scale Materials Design,
> Department of Physics,
> Technical University of Denmark
> -
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] gamma_only problem with bands.x

[Prasenjit Ghosh]

Please look into the archive..it has already been reported...you
can download the svn version where this has been fixed, or else you can
make the following changes:
In PP/src/bands.f90, the ine
IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1)
should be moved just after line
CALL read_file()


Prasenjit


On 28 February 2013 17:11, Surender  wrote:

> Dear QE users,
>
> I am using PWSCF v.5.0.2 (svn rev. 9392) ( compiled with IFROT-11.1.073,
> MKL-10.2.04,
> OpenMPI-1.5 & internal FFTW) to calculate dos and band structure of Si. I
> had used only
> one processor and got the dos with out any problem but when I used the
> bands.x to create
> the "si.band" file, the following ERROR appeared
>
>
> %%
>  task # 0
>  from bands : error # 1
>  gamma_only case not implemented
>
> %%
>
>
> I look up the forum there were some "gamma_only case not implemented"
> errors but in
> differ net context and may be I did not search properly. Any way I get
> around the
> problem by changing line# 105
>
> IF (gamma_only) CALL errore('bands','gamma_only case not implemented',1)
>  TO
>
> IF (.not.gamma_only) CALL errore('bands','gamma_only case not
> implemented',1)
>
> So, I want to know whether the above trick has some unintended effect on
> results.
>
> Thanks
> Surender
> IIT Bombay, India
>
> _______
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
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[Pw_forum] Question about charged supercell

[Prasenjit Ghosh]

Typically the hole (+1) gets delocalized between A and B molecules because
of the self interaction error of DFT. If you are lucky, then it might get
localized either on A or on B. You can find out where the hole gets
localized by plotting the charge density difference between the neutral and
the charged system.

Prasenjit


On 23 February 2013 21:06, Mahmoud Payami Shabestari wrote:

>  Dear QE Developers and Users,
>
> I have constructed a supercell containing two molecules "A" and "B" well
> separated by, say, 15 Bohrs distance. Now I give a total charge +1 for the
> cell. How the code decides to assign the charge +1 to molecule "A" or "B"?
> Any comments is highly appreciated.
>
> Best regards,
>  Mahmoud Payami
>
>
> Condensed Matter Section
> Physics Group, AEOI, Tehran-Iran
>
> Email: mpayami at aeoi.org.ir
> Phone: +98 (0) 21 82064393
> Fax: +98 (0) 21 88221105
> -
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] alignment of computed NMR spectra wrt the experimental one

[Prasenjit Ghosh]

Dear Davide,

Thanks a lot for the clarification.

With regards,

Prasenjit


On 29 January 2013 18:34, Davide Ceresoli wrote:

> Dear Prasenjit,
>  you can do in both ways!
>
> Best wishes,
>  Davide
>
>
> On 01/29/2013 01:01 PM, Prasenjit Ghosh wrote:
> > Dear all,
> >
> > I had a query regarding comparison of the calculated NMR spectra with
> that of
> > the experimental one. Is it okay to choose the reference value for the
> sigma
> > such that one of the peaks of the calculated spectra is aligned with the
> > experimental one or should one do calculations for some reference
> molecule and
> > calculate the shift wrt. to that reference value.
> >
> > With regards,
> >
> > Prasenjit
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] alignment of computed NMR spectra wrt the experimental one

[Prasenjit Ghosh]

Dear all,

I had a query regarding comparison of the calculated NMR spectra with that
of the experimental one. Is it okay to choose the reference value for the
sigma such that one of the peaks of the calculated spectra is aligned with
the experimental one or should one do calculations for some reference
molecule and calculate the shift wrt. to that reference value.

With regards,

Prasenjit
-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] model solvent effects in QE

[Prasenjit Ghosh]

Dear all,

When I look into the configure option in QE-5.0.2, I see that there is an
option to compile with solvent related stuff.

Can anyone point me to some literature and/or documentation (or relevant
f90 files) regarding the implementation and usage to incorporate solvent
effects in QE?

With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] GPU-QE

[Prasenjit Ghosh]

Thanks Filippo.

Prasenjit


On 24 January 2013 03:43, Filippo Spiga  wrote:

> Dear Prasenjit,
>
> please subscribe the q-e-gpu mailing-list (link:
> http://qe-forge.org/mailman/listinfo/q-e-gpgpu ). I look very often that
> specific ML because it targets only the GPU package, it is the best place
> to talk and discuss about QE-GPU!
>
> Cheers,
> Filippo
>
> On Jan 23, 2013, at 3:09 AM, Prasenjit Ghosh 
> wrote:
>
> Hello,
>
> Is there any documentation available regarding which features of QE-5.0.2
> is GPU enabled?
> If so can anyone provide me with a link.
>
> With regards,
>
> Prasenjit
>
> --
> PRASENJIT GHOSH,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.me ~ skype: filippo.spiga
>
> ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] GPU-QE

[Prasenjit Ghosh]

Hi Ivan,

Thanks a lot.

Prasenjit


On 23 January 2013 14:58, Ivan Girotto  wrote:

>  Hi Prasenjit,
>
> there is a GPU version of PW and NEB available 
> here<http://qe-forge.org/gf/project/q-e-gpu/>as well as a dedicated 
> mailing-list for purpose (
> q-e-gpgpu at qe-forge.org).
> I add also a "quotation" from a previous e-mail sent by Filippo Spiga who
> is the main maintainer and developer of this distribution:
>
>  the QE-GPU-5.0.2 (build1) is ready for download. This version is fully
> compatible with QE 5.0.2 released few days ago.
>
>  The QE-GPU package works like a plug-in for the standard Quantum
> ESPRESSO distribution. The procedure to follow to deploy it is very simple
> and it is also descrbed here: http://qe-forge.org/gf/project/q-e-gpu/
>
>  Frst you need to download and install Quantum ESPRESSO 5.0.2. Then you
> have to download the file "QE-GPU-5.0.2-build1.tar.gz" and place it in the
> root/main directory of your QE installation (the same directory from which
> you usually run the configure). At this point, by untarring
> QE-GPU-5.0.2-build1.tar.gz, a directory called "GPU" will appear. Next
> steps are quite easy:
>
>  $ cd GPU
> $ ./configure --enable-parallel --enable-openmp --enable-cuda
> --with-gpu-arch= --with-cuda-dir=
> --enable-phigemm --enable-magma
> $ cd ..
> $ make -f Makefile.gpu pw-gpu
>
>  All the executables will appear under "bin/". By run "make -f
> Makefile.gpu" you will see what packages can exploit entirely or partially
> some GPU acceleration. Remember that PWscf (and so NEB) are the two code
> with the large amount of walltime ported to GPU. Here the link for the
> direct download:
> http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView_id=126
>
>  For additional details please read the README.GPU file under the "GPU/"
> directory. For any feedback or problem please subscribe the q-e-gpu
> mailing-list (link: http://qe-forge.org/mailman/listinfo/q-e-gpgpu )
>
>
> Regards,
>
> Ivan
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>



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IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] GPU-QE

[Prasenjit Ghosh]

Hello,

Is there any documentation available regarding which features of QE-5.0.2
is GPU enabled?
If so can anyone provide me with a link.

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] set_hubbard_l.f90

[Prasenjit Ghosh]

Thanks a lot Burak.

With regards,

Prasenjit


On 7 December 2012 21:11, Burak Himmetoglu  wrote:

> Dear Prasenjit,
>
> You can find set_hubbard_l.f90 in the folder flib.
>
> Best,
> Burak
>
> On Fri, Dec 7, 2012 at 2:00 PM, Prasenjit Ghosh  gmail.com>wrote:
>
>>
>>
>> Dear all,
>>
>> In the earlier versions of QE, there used to be a file called
>> set_hubbard_l.f90 where one can add elements for which DFT+U is not
>> configured. However, in espresso-5.0.2, I do not find the routine in
>> PW/src.can anyone say where it is or what has happened to it?
>>
>> With regards,
>>
>> Prasenjit
>>
>> --
>> PRASENJIT GHOSH,
>> IISER Pune,
>> First floor, Central Tower, Sai Trinity Building
>> Garware Circle, Sutarwadi, Pashan
>> Pune, Maharashtra 411021, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Burak Himmetoglu
> Post-Doctoral Research Associate
> University of Minnesota MN, USA
>
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>



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PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] set_hubbard_l.f90

[Prasenjit Ghosh]

Dear all,

In the earlier versions of QE, there used to be a file called
set_hubbard_l.f90 where one can add elements for which DFT+U is not
configured. However, in espresso-5.0.2, I do not find the routine in
PW/src.can anyone say where it is or what has happened to it?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] PBE-US-pseudopotential

[Prasenjit Ghosh]

You cn refer to the pseudopotential library (you need to download it
separately from the download page) where you will find one.

However, make sure that you test it before using.

Prasenjit

On 29 October 2012 10:44, Paresh Chandra Rout wrote:

> Dear all,
>I am working on BiFeO3 compound.I am searching for a PBE
> ultrasoft pseudopotential for Bi .can anybody suggest me  a PBE -US
> pseudopotential for Bismuth.
>
> Thank you
> paresh chandra rout
> iiserb
>
>
> ___
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>



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IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
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[Pw_forum] Raman spectra

[Prasenjit Ghosh]

Dear all,

I have obtained the raman cross-section using ph.x

I want to plot the Intensity vs frequency plot of the raman spectrum. Is
there some executable or flag in the input files which calculates the data
or I need to write a small piece of code to do so?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] Raman spectra with GGA

[Prasenjit Ghosh]

Hi,

Has the Raman spectra with GGA been implemented in QE 5.0.1?

How can one calculate Raman spectra for systems with zero band gap?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
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[Pw_forum] NMR calculation of CDCl3

[Prasenjit Ghosh]

Dear Davide,

Thanks a lot for the explanation.

With regards,

Prasenjit

On 22 September 2012 14:02, Davide Ceresoli wrote:

> Dear Prasenjit,
>  as far you are considering a frozen geometry, there is no
> difference between H and D. Only zero point motion will be
> affected. Deuterium NMR is exactly the same as H NMR, except
> that experimentally the D signal is weak, noisy and broad. In
> practice, D substitution is used to suppress selected H resonances.
>
> Best wishes,
>  Davide
>
>
>
> On 09/21/2012 02:44 PM, Prasenjit Ghosh wrote:
> > Dear all,
> >
> > I want to calculate the 13C NMR spectra of CDCl3, where D is the
> > deuterium..How do I incorporate the fact that D has one extra
> neutron in it?
> > Or since we are interested in the C NMR spectra, it will not effect the
> calculation?
> >
> > With regards,
> >
> > Prasenjit
> >
> > --
> > PRASENJIT GHOSH,
> > IISER Pune,
> > First floor, Central Tower, Sai Trinity Building
> > Garware Circle, Sutarwadi, Pashan
> > Pune, Maharashtra 411021, India
> >
> > Phone: +91 (20) 2590 8203
> > Fax: +91 (20) 2589 9790
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
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IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
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[Pw_forum] NMR calculation of CDCl3

[Prasenjit Ghosh]

Dear all,

I want to calculate the 13C NMR spectra of CDCl3, where D is the
deuterium..How do I incorporate the fact that D has one extra neutron
in it? Or since we are interested in the C NMR spectra, it will not effect
the calculation?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] GIPAW problems

[Prasenjit Ghosh]

Dear Gabriele,

Thanks for the clarification..
I am sorry for the confusion.i meant occupations='from_input'.
Since it does not say that it works only for one k-point, I thought that
the restriction might have been moved.

With regards,

Prasenjit
On 6 September 2012 15:01, Gabriele Sclauzero wrote:

>
> Hello,
>
> Il giorno 06/set/2012, alle ore 10.51, Prasenjit Ghosh ha scritto:
>
> Dear Zibi,
>
> I am not sure about that. I checked the documentation of QE 5.0
> (INPUT_PW.txt).it says that now one can perform calculations with
> occupations='fixed' for more than one k-point, however, you need to set
> nbnd.
>
>
> Are you speaking about "fixed" occupations, or rather of occupations
> "from_input"? They are not the same option.
> In the first case the occupations are chosen by the code, in the second
> you have to supply them in the input file.
> Also, in the first case there is no need to specify nbnd, unless you want
> to change the default (nelec/2 for spin unpolarized calculations).
> The restriction to the Gamma point  does not apply to the first case.
> From a quick glance to the code, it seems to me that it still applies to
> the second case, even if not stated (anymore?) in the input description.
> That's why part of your input is ignored, the code reads just nbnd*nspin
> values from the OCCUPATIONS card.
>
>
> HTH
>
> GS
>
>
>
> I tried to do the calculation with a simple example given below:
>
>  
> calculation='scf',
> restart_mode='from_scratch',
> pseudo_dir='/pghosh/pslibrary.0.2.2/pbe/WORK/test/'
> outdir='./'
> !verbosity='high'
>  /
>  
>ibrav=1,
>celldm(1)=14.0,
>nat=1,
>ntyp=1,
>nbnd=13,
>nosym=.true.,
>ecutwfc=27.0,
>ecutrho=216.0,
>occupations='from_input',
>  /
>  
>mixing_beta=0.25,
>conv_thr=1.0E-8,
>  /
> ATOMIC_SPECIES
> O 15.4   O.pbe-gipaw_uspp.UPF
> ATOMIC_POSITIONS
> O   0.0   0.0   0.0
> K_POINTS {automatic}
> 2 2 2 0 0 0
> OCCUPATIONS
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1250   0.1250   0.1250   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.1073   0.1071   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0614   0.0431   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0614   0.0520   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0719   0.0528   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0616   0.0377   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0608   0.0529   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0678   0.0531   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>0.1250   0.0548   0.0544   0.   0.   0.   0.
> 0.   0.   0.
>0.   0.   0.
>
> However, the code is reading only the first 13 values and ignoring the
> rest of them. I do not know why.
>
> Also today while trying to download gipaw, it says they have removed
> version 5.0 because of a bug with USPP.
>
> Any comments on this will be highly appreciated.
>
> With regards,
>
> Prasenjit
>
>
>
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
> *   PH H2 462, Station 3, CH-1015 Lausanne*
>
>
>
>
>
>
>
>
> __

[Pw_forum] GIPAW problems

[Prasenjit Ghosh]

Dear Zibi,

I am not sure about that. I checked the documentation of QE 5.0
(INPUT_PW.txt).it says that now one can perform calculations with
occupations='fixed' for more than one k-point, however, you need to set
nbnd.

I tried to do the calculation with a simple example given below:

 
calculation='scf',
restart_mode='from_scratch',
pseudo_dir='/pghosh/pslibrary.0.2.2/pbe/WORK/test/'
outdir='./'
!verbosity='high'
 /
 
   ibrav=1,
   celldm(1)=14.0,
   nat=1,
   ntyp=1,
   nbnd=13,
   nosym=.true.,
   ecutwfc=27.0,
   ecutrho=216.0,
   occupations='from_input',
 /
 
   mixing_beta=0.25,
   conv_thr=1.0E-8,
 /
ATOMIC_SPECIES
O 15.4   O.pbe-gipaw_uspp.UPF
ATOMIC_POSITIONS
O   0.0   0.0   0.0
K_POINTS {automatic}
2 2 2 0 0 0
OCCUPATIONS
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1250   0.1250   0.1250   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.1073   0.1071   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0614   0.0431   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0614   0.0520   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0719   0.0528   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0616   0.0377   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0608   0.0529   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0678   0.0531   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.
   0.1250   0.0548   0.0544   0.   0.   0.   0.
0.   0.   0.
   0.   0.   0.

However, the code is reading only the first 13 values and ignoring the rest
of them. I do not know why.

Also today while trying to download gipaw, it says they have removed
version 5.0 because of a bug with USPP.

Any comments on this will be highly appreciated.

With regards,

Prasenjit

On 6 September 2012 10:50, Zbigniew Lodziana
wrote:

>  Dear Prasenjit & all,
>
>  Thanks for you remark.
>
> Actually with kind help of Emine we did run calculations with occupancies
> "fixed" and with k-points and this seem to work & help. Thus i wonder if
> gamma point sampling is an additional limitation?
> If this is so it would result in prohibitive system sizes >1000 atoms..
> (for other calculations not mentioned in this thread)
>
> I would appreciate clarification of this aspect.
>
> best regards,
> Zibi
>
> *-- Original Message ---*
> From: Prasenjit Ghosh 
> To: PWSCF Forum 
> Sent: Thu, 6 Sep 2012 08:32:45 +0530
> Subject: Re: [Pw_forum] GIPAW problems
>
> > In addition to Emine's response I would also like to mention that
> occupations='fixed' is available only for calculations with a gamma
> k-point. So for your case you need to use a supercell. Also when you do the
> gamma-point calculations, set K_POINT{automatic} with 1  1 1 0 0 0 mesh
> because gipaw does not work with the gamma-point specific subroutines.
> > At least this is the case for version 4.3.2. I do not know whether this
> has been improved in 5.0
> >
> > With regards,
> >
> > Prasenjit
> >
> > On 5 September 2012 21:51, Emine Kucukbenli  wrote:
> >
>
>> Hi all,
>> > Just to update the forum:
>> > The problem mentioned in this thread has been solved by the use of
>> > occupations='fixed' instead of smearing methods.
>> > This might be a good time to remind interested users that the QE-GIPAW
>> > implementation is only for insulators for the time being. Although not
>> > always, but with some compilers, the unexpected insulator+smearing
>> > input configuratio

[Pw_forum] restart flag for nmr calculation using gipaw

[Prasenjit Ghosh]

Dear all,

I am doing an nmr calculation with gipaw. I need to restart the calculation
because of restriction in the max cpu hour.
However, in the manual for the gipaw input file, I could not find any flag
to restart a calculation from the point where it has stopped.
Is it possible to restart the nmr calculation using gipaw.x. If so how?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] GIPAW for metallic system

[Prasenjit Ghosh]

Thanks Davide.

Let me try out your suggestion.

With regards,

Prasenjit

On 13 July 2012 13:01, Davide Ceresoli  wrote:

> Dear Prasenjit,
>  not easy. Are you using only one k-point? could
> you try to restart PW with occupations='fixed' or
> occupations='from_input'?
>
> Davide
>
>
>
> On 07/12/2012 02:52 PM, Prasenjit Ghosh wrote:
> > Dear Davide,
> >
> > Thanks a lot.
> >
> > Do you have any suggestion then on how to do nmr calculations for
> magnetic systems?
> > Actually I want to calculate the C nmr of Pd cluster on graphene oxide.
> However,
> > the Pd cluster is magnetic.
> >
> > With regards,
> >
> > Prasenjit
> >
> > On 12 July 2012 12:49, Davide Ceresoli  > <mailto:davide.ceresoli at istm.cnr.it>> wrote:
> >
> > Dear Prasenjit,
> >   it's not implemented yet.
> >
> > Davide
> >
> >
> > On 07/12/2012 04:01 AM, Prasenjit Ghosh wrote:
> >  > Dear all,
> >  >
> >  > Has GIPAW been included for calculations using smearing?  Some
> early
> > posts says
> >  > that it has not been done.
> >  >
> >  > I want to calculate the nmr spectra of a system which is magnetic
> and for
> > that I
> >  > need to use smearing.
> >  >
> >  > So I was wondering whether in the latest version of QE, GIPAW with
> > occupations
> >  > smearing has been implemented or not.
> >  >
> >  > With regards,
> >  >
> >  > Prasenjit
> >  >
> >  > --
> >  > PRASENJIT GHOSH,
> >  > IISER Pune,
> >  > First floor, Central Tower, Sai Trinity Building
> >  > Garware Circle, Sutarwadi, Pashan
> >  > Pune, Maharashtra 411021, India
> >  >
> >  > Phone: +91 (20) 2590 8203
> >  > Fax: +91 (20) 2589 9790
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > PRASENJIT GHOSH,
> > IISER Pune,
> > First floor, Central Tower, Sai Trinity Building
> > Garware Circle, Sutarwadi, Pashan
> > Pune, Maharashtra 411021, India
> >
> > Phone: +91 (20) 2590 8203
> > Fax: +91 (20) 2589 9790
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] GIPAW for metallic system

[Prasenjit Ghosh]

Dear all,

Has GIPAW been included for calculations using smearing?  Some early posts
says that it has not been done.

I want to calculate the nmr spectra of a system which is magnetic and for
that I need to use smearing.

So I was wondering whether in the latest version of QE, GIPAW with
occupations smearing has been implemented or not.

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

[Prasenjit Ghosh]

Thanks a lot Lorenzo.

Prasenjit

On 18 June 2012 14:02, Lorenzo Paulatto wrote:

> On Mon, Jun 18, 2012 at 10:18 AM, Prasenjit Ghosh  > wrote:
>
>> Another question, do we need to relax the geometries again with the PAW
>> pseudopotential before doing the spectra calculation or a relaxed geometry
>> obtained using a standard ultrasoft or norm conserving pseudopotential with
>> the same exchange correlation functional is sufficient?
>>
>>
> To be honest, I do not know and I suspect it depends on many factors. I
> can suggest you try doing an scf calculation with  tprnfor=.true. If the
> forces are small, you proceed with the xsp calculation, otherwise it may be
> a good idea to relax.
>
> bests
>
> --
> 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
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

[Prasenjit Ghosh]

Dear Lorenzo,

Thanks for the clarification.

Another question, do we need to relax the geometries again with the PAW
pseudopotential before doing the spectra calculation or a relaxed geometry
obtained using a standard ultrasoft or norm conserving pseudopotential with
the same exchange correlation functional is sufficient?

With regards,

Prasenjit

On 18 June 2012 12:20, Lorenzo Paulatto wrote:

> On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh  gmail.com>wrote:
>
>> while calculating the nmr spectra using gipaw, is it necessary to use the
>> paw pseudopotential for all the atoms or is it sufficient if we use the paw
>> pseudopotential for the element for which we want to calculate the spectra?
>>
>>
> Dear Prasenjit,
> I'm quite sure that the latter is true, i.e. only for the atoms whom
> spectra you wish to calculate. However, they do not need to be PAW, but
> they must include GIPAW data for wavefunction reconstruction. Even if they
> are PAW, the keyword use_paw_as_gipaw must have been specified at
> generation time in order to have the reconstruction data stored in the file.
>
> If you have some PAW dataset without reconstruction data, it is trivial to
> regenerate them with the data. Even if you don't have the ld1.x input file,
> all the necessary input variables are in the file's header.
>
> bests
>
> --
> 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
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

[Prasenjit Ghosh]

Dear all,

while calculating the nmr spectra using gipaw, is it necessary to use the
paw pseudopotential for all the atoms or is it sufficient if we use the paw
pseudopotential for the element for which we want to calculate the spectra?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] neb calculation

[Prasenjit Ghosh]

Dear all,

I am using neb.x in QE-4.3.2 to do neb calculations. However, unlike
the older versions, I do not see the PW.out (containing the outputs of
the scf calculations for each image) file for each of the images in
the directories containing the wavefunction files for the images of
the path.

Do I need to set some parameters in the input file ?

My neb input file is:

BEGIN
BEGIN_PATH_INPUT

!  restart_mode = 'restart'
  string_method = 'neb'
  nstep_path= 50
 num_of_images=5
use_freezing=.true.
opt_scheme='broyden'
first_last_opt=.false.
!CI_scheme='auto'
!ds=0.7
k_max=0.6169
k_min=0.6169
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
 
outdir='/gpfs/scratch/userexternal/pghosh00/Rhn-MgO/Rh3/neb-walk-1',
pseudo_dir = '/gpfs/scratch/userexternal/pghosh00/pseudo',
!max_seconds = 18000,
!restart_mode='restart'
nstep = 100
wf_collect=.true.
prefix='Rh2_rot_neb_1'
wf_collect=.true.
/
 
ibrav=  0, celldm(1) =5.68,
nat=  131, ntyp= 3,
ecutwfc =30.0, ecutrho=240,
occupations='smearing', smearing='gaussian',
degauss=0.002, starting_magnetization(3)=0.5,
nspin=2,
/
 
mixing_mode = 'local-TF'
mixing_beta = 0.2
conv_thr =  1.0d-7
electron_maxstep=150
!   startingpot='file'
!   startingwfc='file'
/
 
/
ATOMIC_SPECIES
 Mg  24.305 Mg.pbe-n-rrkjus.UPF
 O   15.999  O.pbe-rrkjus.UPF
 Rh  102.90550  Rh.pbe-nd-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS  crystal
Mg   0.0   0.0   0.00   0   0
Mg   0.0   0.25000   0.00   0   0
Mg   0.0   0.5   0.00   0   0
Mg   0.0   0.75000   0.00   0   0
Mg   0.25000   0.0   0.00   0   0
..
LAST_IMAGE
ATOMIC_POSITIONS crystal
Mg   0.0   0.0   0.00   0   0
Mg   0.0   0.25000   0.00   0   0
Mg   0.0   0.5   0.00   0   0
Mg   0.0   0.75000   0.00   0   0
Mg   0.25000   0.0   0.00   0   0
Mg   0.25000   0.25000   0.00   0   0
Mg   0.25000   0.5   0.00   0   0
Mg   0.25000   0.75000   0.00   0   0
Mg   0.5   0.0   0.00   0   0
...

END_POSITIONS
CELL_PARAMETERS {cubic}
4.0 0.0 0.0
0.0 4.0 0.0
0.0 0.0 7.77682129982394366197
K_POINTS {automatic}
2 2 1 1 1 1
END_ENGINE_INPUT
END

With regards,

Prasenjit
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] Convergence of Phonon with K points

[Prasenjit Ghosh]

Ciao Stefano,

Thanks for a clear explanation.

Prasenjit

On 10 August 2011 18:00, Stefano Baroni  wrote:
> Dear Mayank,
> have you plotted the electronic energy bands? are you sure that the the
> system is not (semi-) metallic, possibly because of some shortcomings of the
> XC functional you are using?
> more generally, imaginary frequencies signal a mechanical instability of
> your system. if the instability occurs at a finite wave-vector, that means
> that he system may undergo a transition to a structure whose (larger) unit
> cell is commensurate with the instability wave-vector. If the instability
> occurs at q=0, then some distortions of atomic positions may occur, which in
> turn may determine a distortion of the cell shape. If it is a sound velocity
> that vanishes, this finally indicates an elastic instability of the shape of
> the unit cell.
> in any case, more insight is needed, which in turn would probably require
> more work from you.
> remember: no pain, no gain!
> good luck,
> SB
>
> On Aug 10, 2011, at 9:44 AM, mayank gupta wrote:
>
> Dear Sir
>
> It's magnetic oxide SrFeO2. Kohn anomaloy occurs in metallic system.
> Should I further increase k points or do something else.
>
> Thanks
>
>
> it may depend on a Kohn anomaly (which are particularly sensitive to k-point
> sampling)
>
> SB
>
> On Aug 9, 2011, at 9:24 AM, mayank gupta wrote:
>
> Dear all
>
>
> I am doing phonon calculation of a magnetic system, ?have not included
>
> any magnetic interaction on it. I am calculating phonon at ?2x2x2 mesh
>
> (6 q points). I got the phonon frequency +ve at 5 q point ?while at
>
> one q point it is negative. I have check this with 24 x24x24 k point
>
> and with very high ecut and observed ?this particular phonon mode
>
> doesn't converge with k point while rest is converged. is it because
>
> of not taking in to account the magnetic part or something else.
>
>
>
>
> --
> Mayank
>
> BHABHA ATOMIC RESEARCH CENTER
> MUMBAI, INDIA
> Office: ?022-25595606
> Home: 9920397437 / 9869834437
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> Stefano Baroni - SISSA??&??DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me?[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
> (skype)
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
> Please, if possible, don't??send me MS Word or PowerPoint attachments
> Why? See:??http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
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> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



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Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] Convergence of Phonon with K points

[Prasenjit Ghosh]

For which phonons are you getting the imaginary frequencies?

If it is for the acoustic modes at gamma point, then it tells that
your structure is not stable.however if it is for other k-points,
it is an indication that your cell parameters are not well optimized.

Prasenjit

On 10 August 2011 13:14, mayank gupta  wrote:
> Dear Sir
>
> It's magnetic oxide SrFeO2. Kohn anomaloy occurs in metallic system.
> Should I further increase k points or do something else.
>
> Thanks
>
>
>> it may depend on a Kohn anomaly (which are particularly sensitive to k-point 
>> sampling)
>> SB
>>
>> On Aug 9, 2011, at 9:24 AM, mayank gupta wrote:
>>
>>> Dear all
>>>
>>>
>>> I am doing phonon calculation of a magnetic system, ?have not included
>>> any magnetic interaction on it. I am calculating phonon at ?2x2x2 mesh
>>> (6 q points). I got the phonon frequency +ve at 5 q point ?while at
>>> one q point it is negative. I have check this with 24 x24x24 k point
>>> and with very high ecut and observed ?this particular phonon mode
>>> doesn't converge with k point while rest is converged. is it because
>>> of not taking in to account the magnetic part or something else.
>>>
>>>
>>>
>
> --
> Mayank
>
> BHABHA ATOMIC RESEARCH CENTER
> MUMBAI, INDIA
> Office: ?022-25595606
> Home: 9920397437 / 9869834437
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-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] Plotting KS wavefunctions in real space

[Prasenjit Ghosh]

Ciao Omololu,

You can use pp.x to plot |psi|^2 (plot_num=7) which are the modulus
square of the KS eigenfunctions..you can plot it for each band and
each k-point. For details have a look in the INPUT_PP.txt file in the
Doc directory of QE distribution.

Prasenjit

On 27 June 2011 18:17, Omololu Akin-Ojo  wrote:
> Ciao Tutti,
>
> Pls how does one plot the Kohn-Sham wavefunctions in real space? Is
> there a program/way to extract information from the PWSCF files and
> write the wavefunction in *.xsf format (for xcrysden) or cube format?
>
> Thank you for any help.
>
> Omololu Akin-Ojo
> Postdoctoral Fellow,
> International Centre for Theoretical Physics (ICTP)
> Trieste, Italy
>
> --
> * Seek GOD! *
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-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] Estimation of cpu time required without actually doing the calculation

[Prasenjit Ghosh]

Dear all,

Is there some way to estimate the time required for doing an scf iteration
using pw.x, without actually performing the calculation ?

I tried to make an estimate following the guideline given in the manual and
compared it with the actual CPU time required..the two results are not
matching..I am getting an abnormally high estimate of the CPU time
requiredmost probably I am doing something wrong.

By the way, in what units will I get the time by using the procedure
mentioned in the manual?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] Suitable pseudopotentials for LiH..H2O

[Prasenjit Ghosh]

Dear Savita,

It is hard to tellYou can try plotting total energy vs. the box size and
see how the energies are changingif the change is of the order of a meV
then I would say that your calculations are converged wrt box size...

However, I think it is good idea to follow Stefano's suggestionusing
the same basis set you have been using for your mp2 calculation, you try to
calculate the same thing using DFT and see whether you get similar
results.if you get different results, then it will suggest that DFT is
not properly describing the electronic correlations.

Prasenjit

On 20 June 2011 10:24,  wrote:

> Dear Prof. Ghosh,
>
> As per your suggestion, I performed the structure relaxation of LiH--H2O
> system using a bigger cubic box of dimension 50 a.u.
> and I still find H2 abstraction instead of an intramolecular dihydrogen
> bond.
> Do you think the box is still inadequate?
> For such systems, would it be better to put some constraints initially?
> How do we do this in QE?
>
> Thanks for your suggestion and best regards,
>
> Savita Pundlik
> Computational Materials Applied Research Group
> Computational Research Laboratories Ltd.,
> Taco House, Damle Path, Off Law College Road
> Pune - 411004, India.
>
>
>
> -pw_forum-bounces at pwscf.org wrote: -
>
>
>
>
>
>
> Dear Savita,
>
> I am not an expert on these type of systems...however just a small
> piece
> of advice.a single molecule of water has a huge dipole moment.so a
> box size of 25 bohr may not be sufficient, until and unless binding to LiH
> quenches the dipole moment..so you may like to check whether your box
> is
> sufficiently big.usually for a single molecule of water one uses about
> 35-40 bohr box or can use dipole correction.
>
> Prasenjit
>
> On 17 June 2011 11:42,   crlindia.com>wrote:
>
> > Hello,
> >
> > I have been trying to get the optimum structure of LiH..H2O that has an
> > intramolecular dihydrogen bond, using pwscf.
> > I could get the proper structure earlier using mp2 theory and 6-31++g
> > basis.
> >
> > For pwscf, the species is enclosed in a cubic box of 25 bohr for gamma
> > point calculation.
> > I tried the pz lda, pbe gga as well we blyp PS for the atoms in this
> > system, however, the first and the last
> > lead to H2O..LiH, the latter LiH being linear while pbe gives LiH + H2,
> but
> > no dihydrogen bond. Is there any other PS
>
> > that may lead to proper structure? Or is it that plane wave approach does
> > not suit systems of this kind?
> >
> > Thanks in advance and best regards,
> >
> > Savita Pundlik
> > Computational Materials Applied Research Group
> > Computational Research Laboratories Ltd.,
> > Taco House, Damle Path, Off Law College Road
> > Pune - 411004, India.
> >
> >
> >
> > ___
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> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
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> 
>
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>
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>


-- 
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Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] Suitable pseudopotentials for LiH..H2O

[Prasenjit Ghosh]

Dear Savita,

I am not an expert on these type of systems...however just a small piece
of advice.a single molecule of water has a huge dipole moment.so a
box size of 25 bohr may not be sufficient, until and unless binding to LiH
quenches the dipole moment..so you may like to check whether your box is
sufficiently big.usually for a single molecule of water one uses about
35-40 bohr box or can use dipole correction.

Prasenjit

On 17 June 2011 11:42,  wrote:

> Hello,
>
> I have been trying to get the optimum structure of LiH..H2O that has an
> intramolecular dihydrogen bond, using pwscf.
> I could get the proper structure earlier using mp2 theory and 6-31++g
> basis.
>
> For pwscf, the species is enclosed in a cubic box of 25 bohr for gamma
> point calculation.
> I tried the pz lda, pbe gga as well we blyp PS for the atoms in this
> system, however, the first and the last
> lead to H2O..LiH, the latter LiH being linear while pbe gives LiH + H2, but
> no dihydrogen bond. Is there any other PS
> that may lead to proper structure? Or is it that plane wave approach does
> not suit systems of this kind?
>
> Thanks in advance and best regards,
>
> Savita Pundlik
> Computational Materials Applied Research Group
> Computational Research Laboratories Ltd.,
> Taco House, Damle Path, Off Law College Road
> Pune - 411004, India.
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] Three questions about phonon calculation

[Prasenjit Ghosh]

>  Dear all,
>

Dear  Yu Han Ho

> I have some questions about Phonon calculation.
>
> 1. If I use ph.x to run the graphene phonon dispersion and pdos,
> should I use the q points which is multiple of 6 because of the
> hexagonal shape of grathpene crystal?
>

It need not be multiples of 6.what you should keep in mind is that you
should odd q-point unshifted grid (i.e. 3x3 or 5x5 or 6x6) so that you
retain the symmetry of the unit cell.


> 2. When I run phonon-dispersion calculation, it always cost very long cpu
> time. Is that normal?
>

It is expensive..for each mode the calculation time is of the order of
one scf cycle.


>
> 3. Can QE calculate vibration mode?
> How could I set terms in ph.in to get vibration mode?
>

The eigenvectors corresponding to each eigen value represent the vibrational
modes.

In order to find out how to set up the input files please refer to the
examples.

>
> And how could I plot the vibration mode from the output file?
>
>
I do not know whether there is some direct post processing utility available
to do that.however, you can use xcrysden to plot the modes..in order
to know how to do it you can refer to the following link:

http://www.xcrysden.org/doc/vectorField.html

In place of Fx, Fy and Fz, you need to put in the eigen vectors.


> Thanks a lot.
>
>
>
You are welcome. Also please remember to provide your affiliation.

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] NEB calculation

[Prasenjit Ghosh]

Dear Savita,

Clearly 5 images are not sufficient.also right now you are asking the
code to interpolate the path for you by mentioning only the initial & final
stateunfortunately the interpolated path is not a good starting
guess..if you look at the path using xcrysden, in the second image, both
the CO & O are getting detached from the surface..So I would suggest
that you mention the starting path explicitly.

You can refer to the following paper to get an idea of the reaction
pathwayPhys. Rev. Lett. 80, 3650?3653 (1998)

Hope this helps

Prasenjit
-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] NEB calculation

[Prasenjit Ghosh]

Dear Savita,

In addition to what Layla has said, I think 40 bohrs vacuum is too
large.until & unless you have evidence that you really need 40 bohrs, I
would suggest you to reduce the vacuum to about 25 bohr.

Also try to post your input file..without that it is difficult to
provide any suggestions.

Prasenjit.

On 18 April 2011 15:09, Layla Martin-Samos  wrote:

> Dear Savita, when there is no idea about the atomic configuration of
> intermediate minima, it is usually more convenient to divide your problem in
> two steps or more, because NEB converge better if the MEP contains only one
> main single barrier, for instance:
>
> 1) formation of CO2 (maybe this should be divided in more steps)
> 2) CO2 desorption
>
> bests regards
>
> Layla
>
> 2011/4/18 
>
>> Hello,
>>
>> I am performing NEB calculation wherein first image has CO and O adsorbed
>> at the atop and fcc sites respectively
>> on 3 layer Pt(111). The last image is a linear CO2 about 10 bohr away from
>> the slab, a vacuum layer of 40 bohr is used
>> above the slab. This is turning into quite a compute intensive task, there
>> is no sign of convergence even after 20
>> NEB iterations, the residual forces are still quite large. I have a total
>> of 5 images and there is no CI.
>>
>> Is this no. of images proper?
>> Which other factors do I need to control better to get meaningful results?
>>
>> Thank you in advance,
>>
>> Sincerely,
>>
>> Savita Pundlik
>> Computational Materials Applied Research Group
>> Computational Research Laboratories Ltd.,
>> Taco House, Damle Path, Off Law College Road
>> Pune - 411004, India.
>>
>>
>>
>> ___
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>>
>>
>
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>


-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] Interpretation of NEB output (Prasenjit Ghosh)

[Prasenjit Ghosh]

On 8 April 2011 10:24,  wrote:

> Dear Prasenjit,
>
> Thank for your clarification.
> Then I have more questions:
> Are those the perpendicular components of the string force or the true
> force?
>

It is the total forcePE + spring


> Do the values signify convergence?
>
>
Yes, the default value is 0.05 eV/A. When the force on each image is less
than the default value, the calculation is said to be converged.

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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[Pw_forum] Interpretation of NEB output

[Prasenjit Ghosh]

Dear Savita,


>  1   -393.79397481.417692T
>  2   -394.02155000.040078F
>  3   -391.29516770.080152F
>  4   -391.48554990.081938F
>  5   -391.57359552.666114T
>
>
>
These are the perpendicular (to the path) component of the forces acting on
the image.

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
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[Pw_forum] RE : A question on atomic magnetic moments

[Prasenjit Ghosh]

 ? ? ?---
>> ? ? ? ?Paolo Giannozzi, Dept of Chemistry,
>> ? ? ? ?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://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>
>>
>>
>> --
>> Giovani
>>
>>
>> ___
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>>
>
>
>
> --
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>
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PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] atomic displacement when calculating phonon freq

[Prasenjit Ghosh]

Dear Lorenzo,
> Keep in
> mind that if 2 modes are degenerate the code's choice of eigenvector is
> not necessarily the most human-friendly one.
>

What do you mean by that?

Prasenjit


-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] Happy New Year

[Prasenjit Ghosh]

Haapy & productive new year to all of you.

Prasenjit

On 31 December 2010 22:20, Stefano Baroni  wrote:
> Dear Quantum Espressionists,
> two lines just to wish all of you a successful and most happy New Year.
> May peace, freedom, and tolerance be with all of us!
> All the best to all
> Stefano B
> ---
> Stefano Baroni - SISSA??&??DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me?[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
> (skype)
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
> Please, if possible, don't??send me MS Word or PowerPoint attachments
> Why? See:??http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
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>



-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.

[Prasenjit Ghosh]

In geometry optimization you relax both the ionic coordinates and the
electronic coordinates to obtain the minimum energy configuration. In
a single energy calculation, you minimize only the electronic
coordinates for a given fixed ionic position.

Prasenjit

On 24 December 2010 20:00, Hongsheng Zhao  wrote:
> Dear PWSCF users,
>
> The geometry optimization can give the minimal energy of our system. What's 
> the difference between the energy obtained from geometry optimization and the 
> single energy calculation?
>
> Best regards.
> --
> Hongsheng Zhao 
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
> GnuPG DSA: 0xD108493
> 2010-12-24
>
> __
> ???
> http://cn.mail.yahoo.com
>
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>



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IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] Photoemission Spectra

[Prasenjit Ghosh]

Hi,

I think it is possible to calculate the photo-emission spectra using
QE (Phys. Rev. B 77, 195116 (2008)).

Is it available publicly in the current distribution.if so can
somebody point me to some examples or some documentation as to how to
do it?

With regards,

Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] distributed computing

[Prasenjit Ghosh]

great :)

Prasenjit

On 2 November 2010 16:23, Nicola Marzari
 wrote:
>
>
> Dear all,
>
> a bit of hubris today - I got QE running on my cell phone...
>
> http://mml.materials.ox.ac.uk/Main/QEN900
>
> ? ? ? ? ? ? ? ? nicola
>
> --
> Prof Nicola Marzari ? ?Department of Materials ? ?University of Oxford
> Chair of Materials Modelling ?Director, Materials Modelling Laboratory
> nicola.marzari at materials.ox.ac.uk ? ? http://mml.materials.ox.ac.uk/NM
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-- 
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IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] odd # of electrons in primitive cell => metal ?

[Prasenjit Ghosh]

Dear Sonu,

QE is not predicting anything at all.at least for the input you
have given. The code is stopping with the error message.

If your system has odd no. of electrons, you should do a spin
polarized calculation with some smearing

You should uncomment the following lines in your input files

 ??? occupations = 'smearing',
 ??? degauss = 0.005D0,
 ??? smearing='gaussian',
 ??? nspin=2,

As for the question whether the calculations will predict your system
to be metallic or not depends on other factors, like you should test
the pseudopotentials you are increasing...moreover in DFT usually
band gaps are notoriously underestimated.so you may not get close
to the experimental valuehowever it should in principle predict
the correct trends

With regards,
Prasenjit

-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
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Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell

[Prasenjit Ghosh]

Dear Meysam,

When you do a supercell calculation you do not need to relax the
lattice parameters because the cell vectors perpendicular to the
surface is ficticious in the sense that you simply use a value large
enough so that the periodic images perpendicular to the surface do not
interact with each other.
The inplane lattice vectors are determined by your theoretically
obtained bulk lattice parameter for ZnO.

So you should follow the procedure suggested by Mohnish.

Just another addition, all the calculations, the ZnO surface, O2+ZnO
surface and the O2 molecule in vacuum (the gas phase) should be done
using the same supercell. Also be careful when you do calculations for
O2 molecule in gas phase, you should do a spin polarized calculation
becase the ground state of O2 is spin triplet.

Hope this helps.

Prasenjit.

On 14 October 2010 23:00, mohnish pandey  wrote:
> Dear Meysam,
> ?? ? ? ? ? ? ? ? ? ? ? ?First you relax the supecell using "relax"
> calculation, it will make all the atoms to attain an equilibrium position.
> Then ?adsorb the atom (make it close enough so that your surface is
> interacting with the adorbate) and make the "relaax" calculation again. The
> energy that you get from latter step subtract the "former energy of the
> supercell+energy of the isolated adsorbate"..This difference should give the
> adsorption energy. In fact I have not done any adsorption calculations but
> intuitively what I have said seems correct to me.
>
> On Thu, Oct 14, 2010 at 5:08 PM, meysam pazoki  physics.sharif.edu>
> wrote:
>>
>> Dear PWSCF users
>>
>> I want to calculte the enthalpy of adsorbtion of o2 molecule on the
>> surface of a ZnO.Can i use variable cell relaxation for the supercell and
>> use the enthalpy that printed in output file?
>> I can also run a series of scf jobs with different cell volumes,and then
>> calculate the pressure of system from E-V diagram and then calculate
>> enthalpy by H=E+PV from my data.Is it also true?
>>
>> Thanks
>> Best Regards
>> Meysam Pazoki
>> SUT
>>
>> ___
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>>
>
>
>
> --
> Regards,
> MOHNISH,
> -
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----
>
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>



-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

[Pw_forum] matdyn.x

[Prasenjit Ghosh]

it means that the file which the code is reading is not complete.

Most probably in the input file you have mentioned fewer q-vectors
than nq (no. of q-vectors).

Please check your input.

With regards,
Prasenjit.

2010/6/24 Q.J.Wang :
> Dear all
> ?? When I use matdyn.x in version 4.2? it turns up :
> 'At line 284 of file matdyn.f90
> Fortran runtime error: End of file'
> So I want to know? how I can solve this problem?
> --
> Best regards
>
> Q.J.Wang
>
> XiangTan University
>
>
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>



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[Pw_forum] negative frequency

[Prasenjit Ghosh]

Dear Partha Sarathi,

I am not an expert on phonon calculation and I am also not familiar
with your system; however, an imaginary (negative) phonon mode at a
non zero q-vector usually indicates that the cell parameters (crystal
lattice vectors) which your determined, does not correspond to the
equilibrium one. Have you checked how the stresses are with your
equilibrium geometry?

Also at gamma point, are you getting 3 zero modes and rest non-zero modes?

With regards,
Prasenjit

On 21 May 2010 11:41, partha sarathi ghosh  wrote:
> Dear all,
> ?? Thank you xirainbow and Michael J. Mehlfor for
> your reply & suggestion .
> ?I was trying to calculate longitudinal phonon dispersion of Zr along [111]
> direction.
> I wanted to validate my calculation with experimental results for bcc-Zr
> (not hcp) given in the paper :Phy.Rev.B,vol-29,page 1575-1587(1984).
> But I am getting negative frequencies near q=2/3(1 1 1) and the over all
> appearance of the curve is different from the experimental one.? I optimized
> the system w.r.t? ecutwf, ecutrho , k-point sampling , volume ,degauss,
> conv_thr. I have also tried with different q-point sampling in ph.in file
> (like 4 4 4, 8 8 8) with tr2_ph=1.0d-12.
> My questions are :
> 1. Is DFTP suitable for studying particular phonon mode like in Zr ??
> 2. If yes then how to make my calculations efficient ??
> 3. If not then any suggestion of other methods ??
> ?Any one can please help me.
> Thanks in advance.
> P. S. Ghosh
> B.A.R.C.
> INDIA
>
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>



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[Pw_forum] passivation

[Prasenjit Ghosh]

On 14 April 2010 16:03, Ngoc Linh Nguyen  wrote:

> peyman amiri wrote:
> > Dear all
> >  I am working on (100) and (110) free surfaces of cubic NaCl type MnSe
> > (alpha-MnSe) with aniferromagnetic order in 111 direction. Since
> > alpha-MnSe is a semiconductor, I like to passivate the Mn and Se
> > dangling bonds at the free surfaces by using Hydrogen atoms.
> > Unfortunately it is not clear to me which type of H pseudopotential
> > has to be used for passivation of surface Mn and Se atoms.
> >
> You should estimate it by yourself what is the best PP for your model,
> but in my opinion I often use ultrasolf PP for surface models than
> others because it results close experiment's one.
> If you use Ultrasolf PP, you should find also Ultrasolf PP for other
> kinds of atom.
>
>
I don't think it is the question of ultrasoft vs norm conserving. Rather it
is which exchange correlation functional one should use.I don't have any
experience regarding MnSe passivated with H, however only for Se I found GGA
works quite well at least for predicting structural properties

you should make sure that for all the elements you should use the same
exchange correlation functional..u can mix ultrasoft PP with a norm
conserving one.

With regards,
Prasenjit.


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[Pw_forum] Re. pseudopotential for K

[Prasenjit Ghosh]

2010/3/23 shoutian sun :
> Hi PRASENJIT GHOSH,
>
> You can generate your own pp with the code of uspp736.
> This code can be download freely from the fallowing site:
> http://www.physics.rutgers.edu/~dhv/uspp/
>
> The pp generation input files for K is not so good, however
> you can modifiy and test them. Most of uspp are generate by
> this code which can be easily found in QE pp library.
>
> You can generate the uspp form for pwscf.
>

Dear sun,

thanks for your message..

I managed to generate the ppand it seems to work fine for my system.

Prasenjit

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[Pw_forum] pseudopotential for K

[Prasenjit Ghosh]

Hi everybody,

Does any one have a working ultrasoft pseudopotential for K with PBE
exchange correlation functional?

If so I will be grateful if he/she can send it to me.

With regards,
Prasenjit.

-- 
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POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
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PHONE: +39 040 2240 369 (O)
  +39 3807528672 (M)
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[Pw_forum] pseudopotential for K

[Prasenjit Ghosh]

Hi everybody,

Does any one have a working ultrasoft pseudopotential for K with PBE
exchange correlation functional?

If so I will be grateful if he/she can send it to me.

With regards,
Prasenjit.


-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
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PHONE: +39 040 2240 369 (O)
  +39 3807528672 (M)
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[Pw_forum] pseudopotential for K

[Prasenjit Ghosh]

Hi everybody,

Does any one have a working ultrasoft pseudopotential for K with PBE
exchange correlation functional?

If so I will be grateful if he/she can send it to me.

With regards,
Prasenjit.

-- 
PRASENJIT GHOSH,
POST-DOC,
ROOM NO: 265, MAIN BUILDING,
CM SECTION, ICTP,
STRADA COSTERIA 11,
TRIESTE, 34104,
ITALY
PHONE: +39 040 2240 369 (O)
  +39 3807528672 (M)
URL: 
http://portal.ictp.it/cmsp/members/postdoctoral-fellows/prasenjit-ghosh/prasenjit_ghosh

[Pw_forum] plane averaged local potential

[Prasenjit Ghosh]

2009/10/28 Eduardo Ariel Menendez Proupin 

> Hello,
> I need to calculate plane averaged local potentials, and charges, for a
> heterostructure. I.e.,
> V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy
>
> I think I  can do it using PP to get V(x,y,z) in the 3D FFT grid and a
> write a program that makes the average. Then I want to obtain the
> macroscopic average, as defined in a triestine paper by Baldereschi, Baroni
> and Resta PRL 61 ,734 (1988).
>
> Before spending one or two days  writing the program and become sure that
> is works fine, I would like to confirm that this is not already implemented
> in PP or in other utility of Quantum-ESPRESSO.
>
> Hi Eduardo,

The executable average.x can do the jobfor the input file  you can
see the example on Work function calculation..
However, if you want to calculate the planar average of charge density, you
need to multiply it with the area of the xy plane, assuming you want to plot
along the z-direction.

Also I think (I'm not sure) it works only if the z- is perpendicular to the
xy-plane.

With regards,
Prasenjit.



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[Pw_forum] "cannot open xml_recover file for writing"

[Prasenjit Ghosh]

>
> I'm having tons of i/o errors on sp6 too, I suspect it may have something
> to do with the specific filesystem used, but couldn't get reproducible
> fails so far.
>
>
Lorenzo,

the i/o errors on sp6 is most probably due to the problem in the
$CINECA_SCRATCH area.
In fact I'm also getting input output errors there and I think many other
people are also getting it.

Prasenjit

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[Pw_forum] write occupancy

[Prasenjit Ghosh]

use verbosity='high'

Prasenjit.

2009/9/23 ali kazempour 

> Hi
> How do we can force the code to print the occupancy in simple scf run?
> I know partial dos calculation , but I don't know wheather another way also
> exist or not?
> thanks a lot
>
> Ali Kazempour
> Physics department, Isfahan University of Technology
> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733
> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375
>
>
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>


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[Pw_forum] input file for isolated atom

[Prasenjit Ghosh]

For Ti atom, the electronic configuration is  [*Ar*].*3d*2.*4s*2. So the
magnetization should be 2.0 Bohr magneton due to the two electrons in the
d-orbital, which is not what you are getting from your calculation.

Also your smearing contribution is -0.00972779 Ry (about 0.1 eV), which I
would say very high. If you would have find the correct magnetic ground
state, then this should have been 0.0 Ry.

As far as the bulk system is concerned, I'm not sure. It depends how Ti bulk
behaves. You can search in the literature to find out what values of degauss
other people have used.

Mixing beta doesn't effect the energy of the system. It just helps you in
convergence.

Prasenjit.

2009/9/11 udayagiri sai babu 

> Dear prasenajit this is the part of my output for the posted input file.
> (smearing contribution is there! though it is small ) is the degauss value
> too high for isolated atom or it is high for bulk calculation also? because
> i use around 0.01 Ry value for all my calculations. Does the mixing beta
> value effect the energy of the system?
>
> one-electron contribution =  -155.91791626 Ry
>  hartree contribution  =74.49216944 Ry
>  xc contribution   =   -14.37611953 Ry
>  ewald contribution=   -20.42854186 Ry
>  smearing contrib. (-TS)   =-0.00972779 Ry
>
>  total magnetization   = 3.24 Bohr mag/cell
>  absolute magnetization= 3.24 Bohr mag/cell
>
>  convergence has been achieved in  34 iterations
>
>
> On Fri, Sep 11, 2009 at 2:06 PM, Prasenjit Ghosh  gmail.com>wrote:
>
>> Dear Udayagiri,
>>
>> First of all it's not clear whether you have any question other than
>> whether your input file is correct.
>>
>> Now some comments about your input file:
>>
>> (a) while doing calculations for any zero dimensions you should always set
>> nosym =.true.
>> (b) Your value of degauss is too high.you should use some value around
>> 0.001 Ry. According to my experience, doing cal. for a single atom is
>> tricky, specially when you are using a smearing. Even that doesn't confirm
>> you will get the correct ground state for the atom. So what you should do is
>> at the end of the calculation check the values of the total magnetization,
>> absolute magnetization and the smearing contribution. The last term should
>> be exactly zero.
>> (c) You don't need to set tstress and tprnfor true.
>> (c) mixing_beta= 0.7 too large.I would put something smaller0.3
>> (d) I hope you have checked the convergence of ecut rho & ecutwfc.
>>
>> Prasenjit.
>>
>> 2009/9/11 udayagiri sai babu 
>>
>>>  Hi everybody
>>> I want to calculate the cohesive energy of Titanium for that i need to
>>> calculate the energy of an isolated atom previously in the forum somebody
>>> has suggested me to do spin polarisation calculation for the isolated atom.
>>> I have written an input file accordingly some one can see and tell me if my
>>> input script is true. I have read the forum archives on this topic but they
>>> are not exactly answering my question. Can somebody please help me.
>>> *
>>> Input file for isolated atom *
>>>
>>> 
>>> calculation = 'scf',
>>> restart_mode='from_scratch',
>>> outdir='/home/sai/temp',
>>> prefix='titanium'
>>> pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',
>>> tstress = .TRUE.,
>>> tprnfor = .TRUE.,
>>> /
>>> 
>>> ibrav=1
>>> celldm(1)=20,
>>> nat=1,
>>> ntyp=1
>>> ecutwfc=25,
>>> ecutrho=250,
>>> occupations='smearing',
>>> smearing='mv',
>>> degauss=0.01
>>> nspin=2
>>> starting_magnetization(1)=0.2
>>> /
>>> 
>>> conv_thr=1.D-8,
>>> diagonalization='david',
>>> mixing_mode='plain',
>>> mixing_beta= 0.7,
>>> /
>>> ATOMIC_SPECIES
>>> Ti  47.867  Ti.pbe-sp-van_ak.UPF
>>> ATOMIC_POSITIONS (crystal)
>>> Ti 0.0.0.
>>> K_POINTS GAMMA
>>>
>>> --
>>> U.Saibabu
>>> PhD student,
>>> Deformation mechanisms modeling group,
>>> Materials engineering department,
>>> IISc Bangalore,
>>> India.
>>>
>>>
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>>>
>>
>>
>> --
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>> POST-DOC,
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[Pw_forum] problem with charge density with xcrysden

[Prasenjit Ghosh]

You remove the following lines & try seeing it in xcrysden:

Program POST-PROC v.4.0.2  starts ...
 Today is 11Sep2009 at 12:54:29

 Check: negative/imaginary core charge=   -0.090.00

 negative rho (up, down):  0.188E+00 0.000E+00

 Calling punch_plot, plot_num =   0
 Writing data to file  yvocharge
 Reading data from file  yvocharge

2009/9/11 shypirate 

>  it definitely can not be used as input file for  xcrysden.
> try to use the data included in "BLOCK_DATAGRID_3D" section
>
>
> 2009-09-11
> --
>  shypirate
> --
> ** dev sharma
> *?* 2009-09-11  16:53:38
> ** PWSCF Forum
> *???*
> *???* Re: [Pw_forum] problem with charge density with xcrysden
>  Dear sir, my.xsf file is below
>
> Program POST-PROC v.4.0.2  starts ...
>  Today is 11Sep2009 at 12:54:29
>
>  Check: negative/imaginary core charge=   -0.090.00
>
>  negative rho (up, down):  0.188E+00 0.000E+00
>
>  Calling punch_plot, plot_num =   0
>  Writing data to file  yvocharge
>  Reading data from file  yvocharge
>  CRYSTAL
>  PRIMVEC
> 7.1183005140.00.0
> 0.07.1183005140.0
> 0.00.06.289300454
>  PRIMCOORD
>   24   1
> Y 0.05.3387253560.786162553
> /
> /
> O 1.3111908685.3387253562.835216639
> BEGIN_BLOCK_DATAGRID_3D
> 3D_PWSCF
> DATAGRID_3D_UNKNOWN
>   61  61  49
>   0.00  0.00  0.00
>   7.118301  0.00  0.00
>   0.00  7.118301  0.00
>   0.00  0.00  6.289300
>   0.19131E-01  0.18756E-01  0.17478E-01  0.15613E-01  0.13484E-01
> 0.11234E-01
> /
> /
>  0.93736E-02  0.11234E-01  0.13484E-01  0.15613E-01  0.17478E-01
> 0.18756E-01
>   0.19131E-01
> END_DATAGRID_3D
> END_BLOCK_DATAGRID_3D
>  Plot Type: 3D Output format: XCrySDen
>
> thanks.
>
> On Fri, Sep 11, 2009 at 2:14 PM, Gabriele Sclauzero  sissa.it>wrote:
>
>> Dear Dev,
>>
>> dev sharma wrote:
>> > hi 2 all,
>> >  I am trying to plot the charge density with the XCrysden, but when i am
>> > opening's XSF(file--> open structure--> open XSF(xcryden structure
>> > file)) file , generated by my calculations, it is showing the structure
>> > of my system. And i am not getting the   option tools--> DATA GRID as
>> > ready. Please help or advice ?? Thankful to all of you. What i did is
>> > listed below.
>>
>> Have you had a look inside your .xsf file? How does it look? Does it
>> actually contain the
>> DATAGRID block? Is it complete? Please supply more information!
>>
>> Regards,
>>
>> GS
>>
>>
>> > I run my input file with command
>> > /home/physics/espresso-4.0.2/bin/pp.x   density.xsf
>> > and inputs of density.in <http://density.in> are
>> >  
>> >   prefix  = 'yvo'
>> >  outdir  = '/home/physics/work/yvo/temp/',
>> > filplot = 'yvocharge'
>> >   plot_num= 0
>> >  /
>> >  
>> >   nfile = 1
>> >  filepp(1) = 'yvocharge'
>> >   weight(1) = 1.0
>> >iflag = 3
>> >   output_format = 5,
>> >  /
>> >
>> > with regards,
>> > Dev Sharma,
>> > University of Delhi,
>> >
>> >
>> > 
>> >
>> > ___
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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
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>
>
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