[Pw_forum] Soc
Dear experts, 1- Is adding lspinorb=true noncolin=true enough to have a full spin orbit coupling? 2- Regardless of SOI, what are the other kinds of interaction Q.E. is able to compute for a given system such as monolayer MoS2? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] wrong representation in qe-6.0: Bad but working solution
I have a personalised version of the random_matrix routine that fills it with normal-distributed numbers. This in theory should cause the eigenvalues to be uniformly spaced. I have never uploaded it because I have no proof that it works better than the usual one, but if someone wants to try it in some difficult corner case, please contact me -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 15 Nov 2016 2:07 p.m., "Antoine JAY"wrote: > To avoid this error message and to be able to do the phonon calculation > without modifying the file "random_matrix.f90", I slightly modified the > last decimals of the input atomic positions and lattice parameters. > This does not change significantly the the inter atomic forces which are > still quite null (<10^-5 Ry/au) nor the stress tensor, but this noise is > enough to separate non-degenerated modes. > > Antoine Jay > > > > Answering myself: later, for a specific k-point. Quick example showing the > problem attached. > > > Paolo > > On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozzi > wrote: > > > When does this happen? at the beginning of the phonon calculation or > later? > > > > Paolo > > > > On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY < > antoine@polytechnique.edu > > > wrote: > > > >> Hello community & developers, > >> > >> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this > >> message: > >> from set_irr_sym_new : error # 2111 > >> wrong representation > >> > >> I send down the atomic positions as I know from previous mail (Lorenzo > >> Paulatto 2012-07-23) that you need some tests to find a reliable way to > >> generate the initial random pseudo-dynamical matrix (random_matrix.f90). > >> Lattice and atomic positions are already converged. > >> > >> Increasing the threshold 10^-6 to 10^-4 line 156 and 158 of > >> set_irr_sym.f90 > >> does not solve this issue. > >> > >> Do you have any other suggestion? > >> > >> Thank you very much > >> > >> Antoine Jay > >> > >> > >> calculation = 'scf', > >> prefix = '$name.$Pression', > >> tstress = .true., > >> tprnfor = .true., > >> pseudo_dir = '$PSEUDO_DIR/', > >> outdir = '$TMP_DIR/', > >> etot_conv_thr=1.0d-6, > >> forc_conv_thr=1.0d-4, > >> nstep=1400, > >> wf_collect=.true. > >> / > >> > >> ibrav =8 > >> celldm(1) = 9.213227 > >> celldm(2) = 1.113897 > >> celldm(3) = 1.365520 > >> nat= 28, > >> ntyp= 5, > >> ecutwfc =80, > >> / > >> > >> diagonalization='david' > >> mixing_beta = 0.7 > >> conv_thr = 1.0d-13 > >> > > ___ > 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] Hpsi
Dear Nicola Marzari, If I want to add a term to the Hamiltonian of a given system, which line/lines of h_psi.f90 must be modified and how? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Urgent
Dear Paolo Giannozzi, If I want to add a term to the Hamiltonian of a given system, which line/lines of h_psi.f90 must be modified and how? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] wrong representation in qe-6.0: Bad but working solution
To avoid this error message and to be able to do the phonon calculation without modifying the file "random_matrix.f90", I slightly modified the last decimals of the input atomic positions and lattice parameters. This does not change significantly the the inter atomic forces which are still quite null (<10^-5 Ry/au) nor the stress tensor, but this noise is enough to separate non-degenerated modes. Antoine Jay Answering myself: later, for a specific k-point. Quick example showing the problem attached. Paolo On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozziwrote: > When does this happen? at the beginning of the phonon calculation or later? > > Paolo > > On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY > wrote: > >> Hello community & developers, >> >> Performing phonons on gamma-boron at 30 GPa (using GGA), I have this >> message: >> from set_irr_sym_new : error # 2111 >> wrong representation >> >> I send down the atomic positions as I know from previous mail (Lorenzo >> Paulatto 2012-07-23) that you need some tests to find a reliable way to >> generate the initial random pseudo-dynamical matrix (random_matrix.f90). >> Lattice and atomic positions are already converged. >> >> Increasing the threshold 10^-6 to 10^-4 line 156 and 158 of >> set_irr_sym.f90 >> does not solve this issue. >> >> Do you have any other suggestion? >> >> Thank you very much >> >> Antoine Jay >> >> >> calculation = 'scf', >> prefix = '$name.$Pression', >> tstress = .true., >> tprnfor = .true., >> pseudo_dir = '$PSEUDO_DIR/', >> outdir = '$TMP_DIR/', >> etot_conv_thr=1.0d-6, >> forc_conv_thr=1.0d-4, >> nstep=1400, >> wf_collect=.true. >> / >> >> ibrav =8 >> celldm(1) = 9.213227 >> celldm(2) = 1.113897 >> celldm(3) = 1.365520 >> nat= 28, >> ntyp= 5, >> ecutwfc =80, >> / >> >> diagonalization='david' >> mixing_beta = 0.7 >> conv_thr = 1.0d-13 >> ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] nr fixed in q_gen subroutine : give wrong total_weight
Dear Paolo Giannozzi and community, This 4*4*4 is important because it modifies the "total_weight" variable. Example: I did an interpolation of a 5^3 q-mesh to calculate the phonon DOS. I get the error message: frc_blk, wrong total_weight because the condition ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8) of matdyn.f90/subroutine frc_blk is not fulfilled. in frc_blk, nr1, nr2 and nr3 have been changed through read_ifc_param and are each 5 as asked in ph.in. But the total_weight was 124.1 and not 125. This is due to the fact that total_weight is calculated through variables that are in the subroutine q_gen which uses fixed nr: INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4 When I change in q_gen INTEGER, PARAMETER:: nr1=5, nr2=5, nr3=5 the total_weight changes and is exactly 125 and the condition was fulfilled so that the phonon DOS run without any error. What hypothesis did you do to keep these variables fixed? Am I doing something wrong? Antoine JAY I think 4x4x4 is not directly related to the q-point grid, but to the maximum size of the supercell (if you want to build a supercell with force constants computed in the unit cell. It was used once upon a time in GaAs/AlAs heterostructure, I think) Paolo On Tue, Nov 15, 2016 at 9:00 AM, Antoine JAYwrote: > Dear community and developers, > > Looking at the code of qe_6.0 > > I am wondering why in PHonon/PH/matdyn.f90 > subroutine q_gen > > the values nr1, nr2 and nr4 are fixed to be 4: > INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4 > > whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3. > as done by the first call of read_ifc_param(nr1, nr2, nr3). > > Is there a physical meaning? > Is this subroutine right if someone don't whant a 4^3 q-mesh? > > Antoine Jay ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Thank you Paolo
Dear Dr. Paolo thank you very much, now my problem "ev.x" has been solved. Kind regards Bhamu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] regarding ev.x program
On Sat, Nov 12, 2016 at 7:28 PM, Dr. K. C. Bhamuwrote: >>>I replaced ev.f90 with that of you provided but the issue is still same. > Should I recompile the program? > of course you should Paolo -- 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] qe_6.0 nr fixed in q_gen subroutine
I think 4x4x4 is not directly related to the q-point grid, but to the maximum size of the supercell (if you want to build a supercell with force constants computed in the unit cell. It was used once upon a time in GaAs/AlAs heterostructure, I think) Paolo On Tue, Nov 15, 2016 at 9:00 AM, Antoine JAYwrote: > Dear community and developers, > > Looking at the code of qe_6.0 > > I am wondering why in PHonon/PH/matdyn.f90 > subroutine q_gen > > the values nr1, nr2 and nr4 are fixed to be 4: > INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4 > > whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3. > as done by the first call of read_ifc_param(nr1, nr2, nr3). > > Is there a physical meaning? > Is this subroutine right if someone don't whant a 4^3 q-mesh? > > Antoine Jay > > ___ > 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] qe_6.0 nr fixed in q_gen subroutine
Dear community and developers, Looking at the code of qe_6.0 I am wondering why in PHonon/PH/matdyn.f90 subroutine q_gen the values nr1, nr2 and nr4 are fixed to be 4: INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4 whereas they should be fixed as nr1=nq1, nr2=nq2, and nr3=nq3. as done by the first call of read_ifc_param(nr1, nr2, nr3). Is there a physical meaning? Is this subroutine right if someone don't whant a 4^3 q-mesh? Antoine Jay ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum