[CP2K:5158] Re: TPSS all electron calculation Convergence problem
Ananya Mondal
ananya... at gmail.com
Fri Apr 11 04:40:44 UTC 2014
Hi Matt,
Although TPSS all electron calculation works with latest version of cp2k,
but the results are not reliable.
I have calculate the binding energy in water dimer. I found 3.88kcal/mol
from all electron calculation.
Where as 4.99 kcal/mol was found from GPW code with GTH-PBE pseudo.
Thanks
On Thu, Apr 10, 2014 at 6:00 PM, Ananya Mondal <ananya... at gmail.com>wrote:
>
> Hi,
> Thanks for the help.
> Today I have update the cp2k and compile with inten and gfortran.
> This input works with gnu compiler but crashed with intel exicutable.
> I my standard out file i found few lines like
> mixed_precision : F
>
> ----------------------------------- OT
> ---------------------------------------
>
>
> Step Update method Time Convergence Total energy
> Change
>
> ------------------------------------------------------------------------------
> PROBLEM ::::: 1 -1 1 -1
> 0
> PROBLEM ::::: 1 -1 1 -1
> 0
> 0
> 0
> PROBLEM ::::: 1 1 1 1
> 0
> PROBLEM ::::: 1 1 1 1
> 0
> 0
> 0
> PROBLEM ::::: 1 -1 1 -1
> 2
> PROBLEM ::::: 1 -1 1 -1
> 2
>
> Thanks
> Ananya
>
>
>
>
>
>
> On Thu, Apr 10, 2014 at 7:59 AM, <hut... at chem.uzh.ch> wrote:
>
>> Hi
>>
>> yes, there is a bug in the GAPW code for meta functionals.
>> You can also call it an inconsistency in a local expansion.
>> In the latest version, some of the problems have been fixed,
>> but there are still some problems remaining.
>> It is on my todo list, unfortunately not very high.
>>
>> regards
>>
>> Juerg
>>
>> --------------------------------------------------------------
>> Juerg Hutter Phone : ++41 44 635 4491
>> Institut für Chemie FAX : ++41 44 635 6838
>> Universität Zürich E-mail: hut... at chem.uzh.ch
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----
>> To: cp... at googlegroups.com
>> From: Matt W
>> Sent by: cp... at googlegroups.com
>> Date: 04/10/2014 01:46PM
>> Subject: [CP2K:5158] Re: TPSS all electron calculation Convergence problem
>>
>> Which version of cp2k are you running? Could you try updating to the
>> latest version (2.6) and see if that improves things?
>>
>> I got similar output to you with an old 2.5 executable, but 2.6 from mid
>> March converges OK (but with some warnings from qs_vxc_atom).
>>
>> Matt
>>
>> On Thursday, April 10, 2014 5:48:25 AM UTC+1, Ananya mondal wrote:
>> I am trying to perform all electron calculation(GAPW) with TPSS
>> functional for water dimer.
>> The wave function is not converging at all. This all electron input work
>> fine for PBE, BLYP functional. It also works for GPW with pseudopotentials
>> (TPSS). only the GAPW all
>> electron calculation with TPSS is not working.
>>
>> I dont understand, why the all electron calculation in not converging for
>> TPSS?
>>
>> Any help/tips/comments/suggestions would be greatly appreciated.
>> Thanking you
>> Ananya
>>
>>
>> Here is my input
>> &GLOBAL
>> PRINT_LEVEL LOW
>> RUN_TYPE ENERGY
>> PROGRAM CP2K
>> &END GLOBAL
>>
>> &FORCE_EVAL
>> METHOD QUICKSTEP
>> STRESS_TENSOR DIAGONAL_ANALYTICAL
>> &DFT
>> BASIS_SET_FILE_NAME ./EMSL_BASIS_SETS
>> POTENTIAL_FILE_NAME ./POTENTIAL
>> &SCF
>> MAX_SCF 40
>> EPS_SCF 1.0E-7
>> &OUTER_SCF
>> EPS_SCF 1.0E-7
>> MAX_SCF 10
>> OPTIMIZER DIIS
>> &END OUTER_SCF
>> &OT
>> PRECONDITIONER FULL_ALL
>> MINIMIZER DIIS
>> N_DIIS 7
>> &END OT
>> &END SCF
>> &QS
>> METHOD GAPW
>> &END QS
>> &MGRID
>> CUTOFF 400
>> COMMENSURATE
>> REL_CUTOFF 50
>> NGRIDS 5
>> &END MGRID
>> &POISSON
>> POISSON_SOLVER MT
>> PERIODIC NONE
>> &END POISSON
>> &XC
>> &XC_GRID
>> XC_SMOOTH_RHO NN50
>> XC_DERIV NN50_SMOOTH
>> &END XC_GRID
>> &XC_FUNCTIONAL
>> &TPSS
>> &END TPSS
>> &END XC_FUNCTIONAL
>> &END XC
>> &END DFT
>> &SUBSYS
>> &CELL
>> ABC 15 15 15
>> PERIODIC NONE
>> &END CELL
>> &COORD
>> O 0.000000 2.000000 1.934413
>> H 0.000000 1.242864 2.520545
>> H 0.000000 2.757136 2.520545
>> O 2.500000 2.000000 1.934413
>> H 2.500000 1.242864 2.520545
>> H 2.500000 2.757136 2.520545
>> &END COORD
>> &KIND H
>> BASIS_SET 6-311G2df2dp
>> POTENTIAL ALL
>> # LEBEDEV_GRID 50
>> # RADIAL_GRID 100
>> &END KIND
>> &KIND O
>> BASIS_SET 6-311G2df2dp
>> POTENTIAL ALL
>> # LEBEDEV_GRID 50
>> # RADIAL_GRID 100
>> &END KIND
>> &END SUBSYS
>> &END FORCE_EVAL
>>
>>
>>
>>
>>
>> Step Update method Time Convergence Total energy
>> Change
>>
>> ------------------------------------------------------------------------------
>> 1 OT DIIS 0.15E+00 2.9 0.28680281 -146.4382900749
>> -1.46E+02
>> 2 OT DIIS 0.15E+00 3.1 0.13195840 -149.0891226735
>> -2.65E+00
>> 3 OT DIIS 0.15E+00 3.1 0.07382722 -144.5227212385
>> 4.57E+00
>> 4 OT DIIS 0.15E+00 3.1 0.06245914 -139.8841999511
>> 4.64E+00
>> 5 OT DIIS 0.15E+00 3.1 0.06074041 -138.1516270155
>> 1.73E+00
>> 6 OT DIIS 0.15E+00 3.1 0.05719345 -134.5732317600
>> 3.58E+00
>> 7 OT DIIS 0.15E+00 3.0 0.05358596 -135.4770500946
>> -9.04E-01
>> 8 OT DIIS 0.15E+00 3.1 0.04959012 -133.4013157915
>> 2.08E+00
>> 9 OT DIIS 0.15E+00 3.1 0.04795683 -131.0209848308
>> 2.38E+00
>> 10 OT SD 0.15E+00 3.1 0.04875886 -132.1314640284
>> -1.11E+00
>> 11 OT SD 0.15E+00 3.1 0.04693364 -131.1972966478
>> 9.34E-01
>> 12 OT SD 0.15E+00 3.1 0.04884255 -130.3436218944
>> 8.54E-01
>> 13 OT SD 0.15E+00 3.1 0.05169549 -129.6474103560
>> 6.96E-01
>> 14 OT SD 0.15E+00 3.1 0.05528350 -129.1221198131
>> 5.25E-01
>> 15 OT SD 0.15E+00 3.1 0.05957467 -128.7788404040
>> 3.43E-01
>> 16 OT SD 0.15E+00 3.0 0.06451268 -128.6327005510
>> 1.46E-01
>> 17 OT SD 0.15E+00 3.1 0.06997443 -128.7009996096
>> -6.83E-02
>> 18 OT DIIS 0.15E+00 3.1 0.07575677 -128.9995502475
>> -2.99E-01
>> 19 OT SD 0.15E+00 3.0 0.22963180 -128.5005304404
>> 4.99E-01
>> 20 OT DIIS 0.15E+00 3.1 0.08627405 -132.8277908379
>> -4.33E+00
>> 21 OT SD 0.15E+00 3.1 0.19606169 -128.9623610095
>> 3.87E+00
>> 22 OT SD 0.15E+00 3.1 0.07829947 -132.2315555415
>> -3.27E+00
>> 23 OT SD 0.15E+00 3.1 0.07591620 -132.5237962842
>> -2.92E-01
>> 24 OT DIIS 0.15E+00 3.1 0.07924729 -133.0720133162
>> -5.48E-01
>> 25 OT DIIS 0.15E+00 3.1 0.09153564 -133.2377568795
>> -1.66E-01
>> 26 OT SD 0.15E+00 3.1 0.07143914 -134.4692220686
>> -1.23E+00
>> 27 OT SD 0.15E+00 3.1 0.07107611 -134.9375410584
>> -4.68E-01
>> 28 OT DIIS 0.15E+00 3.1 0.07255015 -135.5760928203
>> -6.39E-01
>> 29 OT SD 0.15E+00 3.1 0.10227544 -139.2661842858
>> -3.69E+00
>> 30 OT DIIS 0.15E+00 3.1 0.07013767 -139.3811315094
>> -1.15E-01
>> 31 OT DIIS 0.15E+00 3.1 0.11151888 -140.7151200889
>> -1.33E+00
>> 32 OT DIIS 0.15E+00 3.1 0.09004388 -139.4325899506
>> 1.28E+00
>> 33 OT DIIS 0.15E+00 3.1 0.05575003 -141.3654232468
>> -1.93E+00
>> 34 OT DIIS 0.15E+00 3.1 0.05924751 -142.3775805771
>> -1.01E+00
>> 35 OT DIIS 0.15E+00 3.1 0.04876020 -142.7987211208
>> -4.21E-01
>> 36 OT DIIS 0.15E+00 3.1 0.04195398 -143.3829639442
>> -5.84E-01
>> 37 OT DIIS 0.15E+00 3.1 0.04316115 -143.8834354918
>> -5.00E-01
>> 38 OT SD 0.15E+00 3.1 0.06937889 -143.2120714732
>> 6.71E-01
>> 39 OT DIIS 0.15E+00 3.1 0.05132779 -144.1106975560
>> -8.99E-01
>> 40 OT DIIS 0.15E+00 3.1 0.04064155 -143.7347190323
>> 3.76E-01
>>
>> *** SCF run NOT converged ***
>>
>>
>>
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