[Pw_forum] problem with DFT+U

[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 <lhs.happy2007 at gmail.com> 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 <matteo at umn.edu>:
>>
>> 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 <lhs.happy2007 at gmail.com>
>> 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=0x84000002) 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,
>>>  &CONTROL
>>>   calculation    = "vc-relax",
>>> ......
>>> /
>>> &SYSTEM
>>>   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
>>>   cell_dofree = 'volume'
>>> /
>>> ......
>>> K_POINTS automatic
>>> 6 6 6 0 0 0
>>>
>>> I appreciate any help!
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> _______________________________________________
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
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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