Dear Prof. Gerald Monard,
Thank you for answer me.
The system is the TS1 crystal structure of clathrate cage of bromine and
water, I have attached the geometry input files. When I am trying to run
the minimisation (1000 steps) the calculation ends but it has a message
like this in two steps (972 and 973):
SEBOMD: iter=997975 E(SCF)= -70049.0660680099 dee= -0.2878462845
dpmax= 1.0305895468 efermi= 3.7252108145
SEBOMD: iter=998976 E(SCF)= -70048.7782219481 dee= 0.2878460619
dpmax= -1.0305895405 efermi= 3.6570499426
SEBOMD: iter=999977 E(SCF)= -70049.0660680132 dee= -0.2878460651
dpmax= 1.0305895405 efermi= 3.7252085835
SEBOMD: iter=***978 E(SCF)= -70048.7782217227 dee= 0.2878462905
dpmax= -1.0305895468 efermi= 3.6570499421
no convergence in scf calculation
SEBOMD FINAL QUANTITIES:
-----------------
NUMBER OF FULLY DIAGONALIZED SUBSYSTEMS: 192
NUMBER OF FROZEN SUBSYSTEMS: 0
NUMBER OF SCF CALCULATIONS = 1
NUMBER OF DIAGONALIZATIONS = 1000
ELECTRONIC ENERGY = -2409141.91767068 EV
CORE-CORE REPULSIONS = 2339049.73230551 EV
TOTAL ENERGY = -70092.18536517 EV
HEAT OF FORMATION = -10578.15445312 KCAL/MOL
VIRIAL = -10125.33760815
FERMI ENERGY = 3.72521081 EV
I don't know if there is a problem with de density matrix convergence, I
have tried using the flag tight_p_conv = 1 but I have the same problem.
Thank you again.
Best regards
Anaid Flores
sebomd.in
<
https://drive.google.com/file/d/1mdmu_kSxipIKSfIDG0ZCvkeOnLF8IuVj/view?usp=drive_web>
ts1-cryst.inpcrd
<
https://drive.google.com/file/d/11fdd-8dMsgPahMT5qOa--hJPwW_r5kqp/view?usp=drive_web>
ts1-cryst.pdb
<
https://drive.google.com/file/d/1FiFAAxdQ4fHcUzMuclxN-UYarIop0hEc/view?usp=drive_web>
ts1-cryst.prmtop
<
https://drive.google.com/file/d/1_42TCjurLVbiBOk_cEmBW9wKTixZwWg8/view?usp=drive_web>
2018-08-18 2:55 GMT-05:00 Gerald Monard <Gerald.Monard.univ-lorraine.fr>:
> Hello,
>
> I'm not sure that dumping the density matrix will help you finding your
> SCF convergence problem.
>
> Anyway, if you really want to dump it, this is for the moment
> experimental in SEBOMD. The namelist keyword is 'pdump' (i.e., set
> 'pdump = 1' in the &sebomd namelist). To activate it, you need to
> uncomment in $AMBERHOME/AmberTools/src/sander/runmin.F90 the two blocks
> that contain the pdump variable. Don't forget to recompile sander of
> course. It works only for minimization (you can do 'imin = 1, maxcyc=1'
> with your troublesome geometry for example). That will activate the
> writing of the density matrix. However, the format is rather cryptic.
> You can find it in $AMBERHOME/AmberTools/src/sebomd/se_wrtdmx.F. For the
> moment, I have no tools to help you read it or convert it in another
> format (like a symmetric matrix for example).
>
> Gerald.
>
> P.S.: SCF convergence problems most usually occur with either bad
> initial geometry or incorrect input. If you tell us more about your
> input and/or initial geometry, may be we can help you a little bit more.
>
>
> On 08/18/2018 12:08 AM, Anaid Flores wrote:
> > Dear Amber users,
> >
> > I have SCF convergence problems and I want to write the density matrix of
> > my system. I have found in the sebomd.F file the flag pdmx:
> >
> > sebomd.F:! pdmx = 0 do not print density matrix
> > sebomd.F:! = 1 print density matrix to sebomd.dmx file
> >
> > I have not found information about such flag in the Amber16's manual. I
> > tried to write the flag into the input file but the program does not
> > recognize it. Do you know if it is possible to write the density matrix
> > information using another flag?
> >
> > Best regards.
> >
>
> --
> ____________________________________________________________
> ________________
>
> Prof. Gerald MONARD
> Directeur du mésocentre EXPLOR
> Université de Lorraine
> Boulevard des Aiguillettes B.P. 70239
> F-54506 Vandoeuvre-les-Nancy, FRANCE
>
> e-mail : Gerald.Monard.univ-lorraine.fr
> phone : +33 (0)372.745.279
> mobile : +33 (0)678.006.443
> web : http://www.monard.info
>
> ____________________________________________________________
> ________________
>
>
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>
--
Anaid G. Flores-Huerta
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Received on Sun Aug 19 2018 - 21:00:02 PDT
