date:20170214

[Pw_forum] How to understand Local DOS of a certain atom in qe example

2017-02-14 Thread 朱林光

Dear Guido
I really appreciate for your reply,which helps me a lot in understanding Local 
DOS,and I've understood it,
thank you very much!
 
朱林光
> -原始邮件-
> 发件人: "Guido Fratesi" 
> 发送时间: 2017-02-14 21:37:24 (星期二)
> 收件人: "PWSCF Forum" , "朱林光" 
> 抄送: 
> 主题: Re: [Pw_forum] How to understand Local DOS of a certain atom in qe example
> 
> Dear 朱林光,
> 
> volumes are defined as boxes with edges parallel to the unit cell, 
> containing the points of the (charge density) FFT grid included within 
> irmin and irmax, in the three dimensions: from irmin(j,n) to irmax(j,n) 
> for j=1,2,3 (n=1,n_proj_boxes). Let me try to be specific with that example:
> 
> 
>  From the output of pw.x:
> 
>   lattice parameter (alat)  =   7.4246  a.u.
> 
>   crystal axes: (cart. coord. in units of alat)
> a(1) = (   1.00   0.00   0.00 )
> a(2) = (   0.00   1.414214   0.00 )
> a(3) = (   0.00   0.00   6.00 )
> 
>   Dense  grid:24607 G-vectors FFT dimensions: (  18, 25, 108)
> 
> 
> Positions in the real-space unit cell can be measured in units of alat, 
> or of bohr, or of ..., or of points along the axes as is done here: For 
> example, irmin(3,1)=63 and irmax(3,1)=65 means that the first box, along 
> the z-axis, extends from the 63th point to the 65th of the real-space 
> mesh, out of 108 FFT points total.
> 
> The spacing between points along the z-coordinate (a(3) axis) is 
> (6.00*7.4246  a.u.)/108.
> 
> Similarly for x,y coordinates specified by irmin/max(1,*), and 
> irmin/max(2,*) with 18 and 25 mesh points, respectively.
> 
> Hope this helps,
> 
> Guido
> 
> 
> 
> 
> 
> On 13/02/2017 15:04, 朱林光 wrote:
> > Dear all qe users:
> > I  have  a problem of understanding Local DOS of a certain atom in qe 
> > example,especially the term irmin(*,*) and irmax in the following input 
> > file,I don't understand why and how we can do the LDOS calculations of a 
> > certain atom only by defining the value of irmin and irmax?especially how 
> > can we use the value of irmin to specify the LDOS we are going to calculate 
> > is above the surface Al not above the surface As? for example  irmin(1,1)= 
> > 0, irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, irmin(3,1)=63, 
> > irmax(3,1)=65,
> >   
> >  prefix  = 'AlAs110'
> >  outdir='$TMP_DIR/',
> >  ngauss=0
> >  degauss=0.01
> >  DeltaE=0.02
> >  tdosinboxes=.true.
> >  plotboxes=.true.
> >  n_proj_boxes=8
> >
> > !! Boxes centered on the first vacuum layer:
> >!! 1) above the surface Al
> >  irmin(1,1)= 0, irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, 
> > irmin(3,1)=63, irmax(3,1)=65,
> >!! 2) above the surface As
> >  irmin(1,2)= 9, irmax(1,2)=11, irmin(2,2)= 5, irmax(2,2)= 7, 
> > irmin(3,2)=63, irmax(3,2)=65,
> >!! 3) above the 2nd layer Al
> >  irmin(1,3)= 9, irmax(1,3)=11, irmin(2,3)=14, irmax(2,3)=16, 
> > irmin(3,3)=63, irmax(3,3)=65,
> >!! 4) as large as the surface unit cell
> >  irmin(1,4)= 1, irmax(1,4)=18, irmin(2,4)= 1, irmax(2,4)=27, 
> > irmin(3,4)=63, irmax(3,4)=65,
> >
> > !! Same as above, centered on the second vacuum layer:
> >  irmin(1,5)= 0, irmax(1,5)= 2, irmin(2,5)= 0, irmax(2,5)= 2, 
> > irmin(3,5)=72, irmax(3,5)=74,
> >  irmin(1,6)= 9, irmax(1,6)=11, irmin(2,6)= 5, irmax(2,6)= 7, 
> > irmin(3,6)=72, irmax(3,6)=74,
> >  irmin(1,7)= 9, irmax(1,7)=11, irmin(2,7)=14, irmax(2,7)=16, 
> > irmin(3,7)=72, irmax(3,7)=74,
> >  irmin(1,8)= 1, irmax(1,8)=18, irmin(2,8)= 1, irmax(2,8)=27, 
> > irmin(3,8)=72, irmax(3,8)=74,
> >   /
> >
> 
> -- 
> Guido Fratesi
> 
> Dipartimento di Fisica
> Universita` degli Studi di Milano
> Via Celoria 16, 20133 Milano, Italy
> 

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[Pw_forum] Calculation of transition dipole moment

2017-02-14 Thread Huy Pham

Dear QE users,

I want to calculate the transition dipole moment between conduction and
valence bands for an isolated molecule using QE. I searched the forum but
didn't find much information.
Can anyone give me some suggestions?

Thanks,
Huy

-- 
Huy Pham, PhD
Postdoctoral Researcher
Department of Chemistry and Biochemistry
University of California, San Diego
9500 Gilman Drive
Urey Hall 4205
La Jolla, CA 92093
E-mail:
pchuy1...@gmail.com
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Re: [Pw_forum] How to understand Local DOS of a certain atom in qe example

2017-02-14 Thread Guido Fratesi

Dear 朱林光,

volumes are defined as boxes with edges parallel to the unit cell, 
containing the points of the (charge density) FFT grid included within 
irmin and irmax, in the three dimensions: from irmin(j,n) to irmax(j,n) 
for j=1,2,3 (n=1,n_proj_boxes). Let me try to be specific with that example:


 From the output of pw.x:

  lattice parameter (alat)  =   7.4246  a.u.

  crystal axes: (cart. coord. in units of alat)
a(1) = (   1.00   0.00   0.00 )
a(2) = (   0.00   1.414214   0.00 )
a(3) = (   0.00   0.00   6.00 )

  Dense  grid:24607 G-vectors FFT dimensions: (  18, 25, 108)


Positions in the real-space unit cell can be measured in units of alat, 
or of bohr, or of ..., or of points along the axes as is done here: For 
example, irmin(3,1)=63 and irmax(3,1)=65 means that the first box, along 
the z-axis, extends from the 63th point to the 65th of the real-space 
mesh, out of 108 FFT points total.

The spacing between points along the z-coordinate (a(3) axis) is 
(6.00*7.4246  a.u.)/108.

Similarly for x,y coordinates specified by irmin/max(1,*), and 
irmin/max(2,*) with 18 and 25 mesh points, respectively.

Hope this helps,

Guido





On 13/02/2017 15:04, 朱林光 wrote:
> Dear all qe users:
> I  have  a problem of understanding Local DOS of a certain atom in qe 
> example,especially the term irmin(*,*) and irmax in the following input 
> file,I don't understand why and how we can do the LDOS calculations of a 
> certain atom only by defining the value of irmin and irmax?especially how can 
> we use the value of irmin to specify the LDOS we are going to calculate is 
> above the surface Al not above the surface As? for example  irmin(1,1)= 0, 
> irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, irmin(3,1)=63, irmax(3,1)=65,
>   
>  prefix  = 'AlAs110'
>  outdir='$TMP_DIR/',
>  ngauss=0
>  degauss=0.01
>  DeltaE=0.02
>  tdosinboxes=.true.
>  plotboxes=.true.
>  n_proj_boxes=8
>
> !! Boxes centered on the first vacuum layer:
>!! 1) above the surface Al
>  irmin(1,1)= 0, irmax(1,1)= 2, irmin(2,1)= 0, irmax(2,1)= 2, 
> irmin(3,1)=63, irmax(3,1)=65,
>!! 2) above the surface As
>  irmin(1,2)= 9, irmax(1,2)=11, irmin(2,2)= 5, irmax(2,2)= 7, 
> irmin(3,2)=63, irmax(3,2)=65,
>!! 3) above the 2nd layer Al
>  irmin(1,3)= 9, irmax(1,3)=11, irmin(2,3)=14, irmax(2,3)=16, 
> irmin(3,3)=63, irmax(3,3)=65,
>!! 4) as large as the surface unit cell
>  irmin(1,4)= 1, irmax(1,4)=18, irmin(2,4)= 1, irmax(2,4)=27, 
> irmin(3,4)=63, irmax(3,4)=65,
>
> !! Same as above, centered on the second vacuum layer:
>  irmin(1,5)= 0, irmax(1,5)= 2, irmin(2,5)= 0, irmax(2,5)= 2, 
> irmin(3,5)=72, irmax(3,5)=74,
>  irmin(1,6)= 9, irmax(1,6)=11, irmin(2,6)= 5, irmax(2,6)= 7, 
> irmin(3,6)=72, irmax(3,6)=74,
>  irmin(1,7)= 9, irmax(1,7)=11, irmin(2,7)=14, irmax(2,7)=16, 
> irmin(3,7)=72, irmax(3,7)=74,
>  irmin(1,8)= 1, irmax(1,8)=18, irmin(2,8)= 1, irmax(2,8)=27, 
> irmin(3,8)=72, irmax(3,8)=74,
>   /
>

-- 
Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy

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[Pw_forum] carrier lifetime, diffusion length, mobility

2017-02-14 Thread Abdullah N. Albarakati

Dear Experts,

Is it possible to calculate carrier lifetime, diffusion length, and mobility 
using QE? I f so, can any one give me a general idea

Thank you in advance.

Abdullah,
Umm Al-Qura unsiversity, Saudi Arabia



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Re: [Pw_forum] problem with DFT+U

2017-02-14 Thread Hongsheng Liu

Dear Paolo,
Thank you. The error always appears after some steps of scf before the
calculation of forces. I changed the machine. And the job can run on
another machine with the same input. So it is machine dependent.

Best regards,
Hongsheng

2017-02-14 10:03 GMT+01:00 Paolo Giannozzi :

> If this happens during the calculation of forces, try the patch below.
> Otherwise it is impossible to say anything without an input and an
> output
>
> Paolo
>
> --- trunk/espresso/PW/src/force_hub.f90 2016/09/12 16:34:38 12959
> +++ trunk/espresso/PW/src/force_hub.f90 2017/02/07 14:22:26 13289
> @@ -466,11 +466,11 @@
> !   wfatbeta(iwf,ih)*dbetapsi(ih,ibnd)
> !
> IF ( mykey == 0 .AND. nh(nt) > 0 ) THEN
> -  CALL ZGEMM('N','N',nwfcU, nb_e-nb_s+1, nh(nt), 1.0_dp,  &
> -   wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt), 1.0_dp,&
> +  CALL ZGEMM('N','N',nwfcU, nb_e-nb_s+1, nh(nt), (1.0_dp,0.0_dp), &
> +   wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt),(1.0_dp,0.0_dp), &
> dproj(1,nb_s), nwfcU)
> -  CALL ZGEMM('N','N',nwfcU,nb_e-nb_s+1, nh(nt), 1.0_dp,  &
> -   wfatbeta, nwfcU, dbetapsi(1,nb_s), nh(nt), 1.0_dp,&
> +  CALL ZGEMM('N','N',nwfcU,nb_e-nb_s+1, nh(nt), (1.0_dp,0.0_dp),  &
> +   wfatbeta, nwfcU, dbetapsi(1,nb_s), nh(nt),(1.0_dp,0.0_dp), &
> dproj(1,nb_s), nwfcU)
> END IF
> ! end band parallelization - only dproj(1,nb_s:nb_e) are calculated
>
> Paolo
>
> On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu 
> wrote:
> > Dear Matteo,
> >   Thank you for your reply. I'm sorry for the unclarity of my problem. It
> > can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error
> > always appears after some steps of scf (before convergency), before the
> > calculation of forces and stresses.
> >
> > Best regards,
> > Hongsheng
> >
> > 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni :
> >>
> >> Dear  Hongshen,
> >>
> >> does it work when lda_plus_u = .false.? from your email it is not clear
> >> whether the error is due to the +U part or not. also, are you using the
> >> latest version of the code or an older one? at what point of the
> calculation
> >> does the error appear? is it in the calculation of forces, stresses or
> >> before?
> >>
> >> Matteo
> >>
> >>
> >> On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu 
> >> wrote:
> >>>
> >>> Dear all,
> >>>   I'm trying to do a geometry optimization for bulk magnetite with
> PBE+U.
> >>> The job succeeded with primitive cell (including 14 atoms), but failed
> with
> >>> conventional cell (including 56 atoms). The error message is shown
> below,
> >>>   'Fatal error in PMPI_Bcast: Other MPI error, error stack:
> >>>   PMPI_Bcast(2434): MPI_Bcast(buf=0x998c5a0, count=3366,
> >>> MPI_DOUBLE_PRECISION,   root=4, comm=0x8402) failed
> >>>   MPIR_Bcast_impl(1807)...:
> >>>   MPIR_Bcast(1835):'
> >>>
> >>> Similar question was asked before on pw_forum, but it seems no solution
> >>> till now.
> >>>  My input is listed below,
> >>>  
> >>>   calculation= "vc-relax",
> >>> ..
> >>> /
> >>> 
> >>>   ibrav = 1
> >>>   A = 8.522631
> >>>   nat = 56,
> >>>   ntyp = 3,
> >>>   ecutwfc = 42.0,
> >>>   ecutrho = 340.0,
> >>>   nspin = 2,
> >>>   starting_magnetization(1) = 0,
> >>>   starting_magnetization(2) = -0.25,
> >>>   starting_magnetization(3) = 0.25,
> >>>   occupations = 'smearing',
> >>>   smearing = 'gaussian',
> >>>   degauss = 0.0008,
> >>>   lda_plus_u = .TRUE.
> >>>   lda_plus_u_kind = 0
> >>>   Hubbard_U(1) = 0,
> >>>   Hubbard_U(2) = 3,
> >>>   Hubbard_U(3) = 3,
> >>> /
> >>> .
> >>> /
> >>> 
> >>>   cell_dofree = 'volume'
> >>> /
> >>> ..
> >>> K_POINTS automatic
> >>> 6 6 6 0 0 0
> >>>
> >>> I appreciate any help!
> >>>
> >>> ___
> >>> Pw_forum mailing list
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> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> ___
> >> Pw_forum mailing list
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> >
> >
> >
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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] problem with DFT+U

2017-02-14 Thread Hongsheng Liu

Dear Matteo,
Thank you. I changed the machine. And the job can run on another
machine with the same input. So it is machine dependent.

Best regards,
Hongsheng

2017-02-14 9:47 GMT+01:00 Matteo Cococcioni :

>
> Dear Hongshen,
>
> I don't have a clear idea of what could be causing your problem. I would
> try anyway to move to the latest version of the code. Maybe the problem got
> solved in between the two.
>
> Best regards,
>
> Matteo
>
>
>
> On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu 
> wrote:
>
>> Dear Matteo,
>>   Thank you for your reply. I'm sorry for the unclarity of my problem. It
>> can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error
>> always appears after some steps of scf (before convergency), before the
>> calculation of forces and stresses.
>>
>> Best regards,
>> Hongsheng
>>
>> 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni :
>>
>>> Dear  Hongshen,
>>>
>>> does it work when lda_plus_u = .false.? from your email it is not clear
>>> whether the error is due to the +U part or not. also, are you using the
>>> latest version of the code or an older one? at what point of the
>>> calculation does the error appear? is it in the calculation of forces,
>>> stresses or before?
>>>
>>> Matteo
>>>
>>>
>>> On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu 
>>> wrote:
>>>
 Dear all,
   I'm trying to do a geometry optimization for bulk magnetite with
 PBE+U. The job succeeded with primitive cell (including 14 atoms), but
 failed with conventional cell (including 56 atoms). The error message is
 shown below,
   'Fatal error in PMPI_Bcast: Other MPI error, error stack:
   PMPI_Bcast(2434): MPI_Bcast(buf=0x998c5a0, count=3366,
 MPI_DOUBLE_PRECISION,   root=4, comm=0x8402) failed
   MPIR_Bcast_impl(1807)...:
   MPIR_Bcast(1835):'

 Similar question was asked before on pw_forum, but it seems no solution
 till now.
  My input is listed below,
  
   calculation= "vc-relax",
 ..
 /
 
   ibrav = 1
   A = 8.522631
   nat = 56,
   ntyp = 3,
   ecutwfc = 42.0,
   ecutrho = 340.0,
   nspin = 2,
   starting_magnetization(1) = 0,
   starting_magnetization(2) = -0.25,
   starting_magnetization(3) = 0.25,
   occupations = 'smearing',
   smearing = 'gaussian',
   degauss = 0.0008,
   lda_plus_u = .TRUE.
   lda_plus_u_kind = 0
   Hubbard_U(1) = 0,
   Hubbard_U(2) = 3,
   Hubbard_U(3) = 3,
 /
 .
 /
 
   cell_dofree = 'volume'
 /
 ..
 K_POINTS automatic
 6 6 6 0 0 0

 I appreciate any help!

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>>>
>>>
>>> ___
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>>
>>
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>
>
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Re: [Pw_forum] problem with DFT+U

2017-02-14 Thread Paolo Giannozzi

If this happens during the calculation of forces, try the patch below.
Otherwise it is impossible to say anything without an input and an
output

Paolo

--- trunk/espresso/PW/src/force_hub.f90 2016/09/12 16:34:38 12959
+++ trunk/espresso/PW/src/force_hub.f90 2017/02/07 14:22:26 13289
@@ -466,11 +466,11 @@
!   wfatbeta(iwf,ih)*dbetapsi(ih,ibnd)
!
IF ( mykey == 0 .AND. nh(nt) > 0 ) THEN
-  CALL ZGEMM('N','N',nwfcU, nb_e-nb_s+1, nh(nt), 1.0_dp,  &
-   wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt), 1.0_dp,&
+  CALL ZGEMM('N','N',nwfcU, nb_e-nb_s+1, nh(nt), (1.0_dp,0.0_dp), &
+   wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt),(1.0_dp,0.0_dp), &
dproj(1,nb_s), nwfcU)
-  CALL ZGEMM('N','N',nwfcU,nb_e-nb_s+1, nh(nt), 1.0_dp,  &
-   wfatbeta, nwfcU, dbetapsi(1,nb_s), nh(nt), 1.0_dp,&
+  CALL ZGEMM('N','N',nwfcU,nb_e-nb_s+1, nh(nt), (1.0_dp,0.0_dp),  &
+   wfatbeta, nwfcU, dbetapsi(1,nb_s), nh(nt),(1.0_dp,0.0_dp), &
dproj(1,nb_s), nwfcU)
END IF
! end band parallelization - only dproj(1,nb_s:nb_e) are calculated

Paolo

On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu  wrote:
> Dear Matteo,
>   Thank you for your reply. I'm sorry for the unclarity of my problem. It
> can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error
> always appears after some steps of scf (before convergency), before the
> calculation of forces and stresses.
>
> Best regards,
> Hongsheng
>
> 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni :
>>
>> Dear  Hongshen,
>>
>> does it work when lda_plus_u = .false.? from your email it is not clear
>> whether the error is due to the +U part or not. also, are you using the
>> latest version of the code or an older one? at what point of the calculation
>> does the error appear? is it in the calculation of forces, stresses or
>> before?
>>
>> Matteo
>>
>>
>> On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu 
>> wrote:
>>>
>>> Dear all,
>>>   I'm trying to do a geometry optimization for bulk magnetite with PBE+U.
>>> The job succeeded with primitive cell (including 14 atoms), but failed with
>>> conventional cell (including 56 atoms). The error message is shown below,
>>>   'Fatal error in PMPI_Bcast: Other MPI error, error stack:
>>>   PMPI_Bcast(2434): MPI_Bcast(buf=0x998c5a0, count=3366,
>>> MPI_DOUBLE_PRECISION,   root=4, comm=0x8402) failed
>>>   MPIR_Bcast_impl(1807)...:
>>>   MPIR_Bcast(1835):'
>>>
>>> Similar question was asked before on pw_forum, but it seems no solution
>>> till now.
>>>  My input is listed below,
>>>  
>>>   calculation= "vc-relax",
>>> ..
>>> /
>>> 
>>>   ibrav = 1
>>>   A = 8.522631
>>>   nat = 56,
>>>   ntyp = 3,
>>>   ecutwfc = 42.0,
>>>   ecutrho = 340.0,
>>>   nspin = 2,
>>>   starting_magnetization(1) = 0,
>>>   starting_magnetization(2) = -0.25,
>>>   starting_magnetization(3) = 0.25,
>>>   occupations = 'smearing',
>>>   smearing = 'gaussian',
>>>   degauss = 0.0008,
>>>   lda_plus_u = .TRUE.
>>>   lda_plus_u_kind = 0
>>>   Hubbard_U(1) = 0,
>>>   Hubbard_U(2) = 3,
>>>   Hubbard_U(3) = 3,
>>> /
>>> .
>>> /
>>> 
>>>   cell_dofree = 'volume'
>>> /
>>> ..
>>> K_POINTS automatic
>>> 6 6 6 0 0 0
>>>
>>> I appreciate any help!
>>>
>>> ___
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>>> Pw_forum@pwscf.org
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>>
>>
>>
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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] problem with DFT+U

2017-02-14 Thread Matteo Cococcioni

Dear Hongshen,

I don't have a clear idea of what could be causing your problem. I would
try anyway to move to the latest version of the code. Maybe the problem got
solved in between the two.

Best regards,

Matteo



On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu 
wrote:

> Dear Matteo,
>   Thank you for your reply. I'm sorry for the unclarity of my problem. It
> can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error
> always appears after some steps of scf (before convergency), before the
> calculation of forces and stresses.
>
> Best regards,
> Hongsheng
>
> 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni :
>
>> Dear  Hongshen,
>>
>> does it work when lda_plus_u = .false.? from your email it is not clear
>> whether the error is due to the +U part or not. also, are you using the
>> latest version of the code or an older one? at what point of the
>> calculation does the error appear? is it in the calculation of forces,
>> stresses or before?
>>
>> Matteo
>>
>>
>> On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu 
>> wrote:
>>
>>> Dear all,
>>>   I'm trying to do a geometry optimization for bulk magnetite with
>>> PBE+U. The job succeeded with primitive cell (including 14 atoms), but
>>> failed with conventional cell (including 56 atoms). The error message is
>>> shown below,
>>>   'Fatal error in PMPI_Bcast: Other MPI error, error stack:
>>>   PMPI_Bcast(2434): MPI_Bcast(buf=0x998c5a0, count=3366,
>>> MPI_DOUBLE_PRECISION,   root=4, comm=0x8402) failed
>>>   MPIR_Bcast_impl(1807)...:
>>>   MPIR_Bcast(1835):'
>>>
>>> Similar question was asked before on pw_forum, but it seems no solution
>>> till now.
>>>  My input is listed below,
>>>  
>>>   calculation= "vc-relax",
>>> ..
>>> /
>>> 
>>>   ibrav = 1
>>>   A = 8.522631
>>>   nat = 56,
>>>   ntyp = 3,
>>>   ecutwfc = 42.0,
>>>   ecutrho = 340.0,
>>>   nspin = 2,
>>>   starting_magnetization(1) = 0,
>>>   starting_magnetization(2) = -0.25,
>>>   starting_magnetization(3) = 0.25,
>>>   occupations = 'smearing',
>>>   smearing = 'gaussian',
>>>   degauss = 0.0008,
>>>   lda_plus_u = .TRUE.
>>>   lda_plus_u_kind = 0
>>>   Hubbard_U(1) = 0,
>>>   Hubbard_U(2) = 3,
>>>   Hubbard_U(3) = 3,
>>> /
>>> .
>>> /
>>> 
>>>   cell_dofree = 'volume'
>>> /
>>> ..
>>> K_POINTS automatic
>>> 6 6 6 0 0 0
>>>
>>> I appreciate any help!
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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[Pw_forum] How to understand Local DOS of a certain atom in qe example

[Pw_forum] Calculation of transition dipole moment

Re: [Pw_forum] How to understand Local DOS of a certain atom in qe example

[Pw_forum] carrier lifetime, diffusion length, mobility

Re: [Pw_forum] problem with DFT+U

Re: [Pw_forum] problem with DFT+U

Re: [Pw_forum] problem with DFT+U

Re: [Pw_forum] problem with DFT+U

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