[CP2K:5158] Re: TPSS all electron calculation Convergence problem
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Thu Apr 10 11:59:52 UTC 2014
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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