[Pw_forum] How to understand Local DOS of a certain atom in qe example
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 > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Calculation of transition dipole moment
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] carrier lifetime, diffusion length, mobility
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 This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify Email System Administrator (e_ad...@uqu.edu.sa ) . Please note that any views or opinions presented in this email are solely those of the author and do not necessarily represent those of the Umm Al-Qura University. Finally, the recipient should check this email and any attachments for the presence of viruses. The Information Technology and Technical Support Center of Umm Al-Qura University accepts no liability for any damage caused by any virus transmitted by this email. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem with DFT+U
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 > >>> Pw_forum@pwscf.org > >>> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum@pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem with DFT+U
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! ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem with DFT+U
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 Liuwrote: > 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 >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] problem with DFT+U
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 Liuwrote: > 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 >>> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum