[CP2K:10044] convergency problem using SCAN+rVV10
hut... at chem.uzh.ch
hut... at chem.uzh.ch
Fri Mar 2 10:38:20 UTC 2018
Hi
yes, there seems to be a problem with the SCAN functional. The
behavior points to an inconsistency of potential and energy.
If this is a problem of the libxc library or our new interface
is not clear. However, it seems to work smoothly for other
MGGA functionals (TPSS).
Is there a fundamental difference between SCAN and TPSS?
regards
Juerg
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C 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: cp2k <cp... at googlegroups.com>
From: huy pham
Sent by: cp... at googlegroups.com
Date: 03/01/2018 07:43AM
Subject: [CP2K:10044] convergency problem using SCAN+rVV10
Hi All,
I have the problem with the convergence when using SCAN+rVV10 functional for the very simple system with only one water molecule.
The convergence just fluctuate around 0.002, and can not decrease more (see below).
1 OT DIIS 0.80E-01 54.9 0.00325654 -17.2027773693 -4.08E-07
2 OT DIIS 0.80E-01 27.5 0.00276549 -17.2027717490 5.62E-06
3 OT DIIS 0.80E-01 27.6 0.00376733 -17.2027529642 1.88E-05
4 OT DIIS 0.80E-01 27.5 0.00424108 -17.2027547590 -1.79E-06
5 OT DIIS 0.80E-01 27.6 0.00315550 -17.2027413567 1.34E-05
6 OT DIIS 0.80E-01 27.4 0.00191592 -17.2027409117 4.45E-07
7 OT SD 0.80E-01 27.5 0.00388064 -17.2027478523 -6.94E-06
8 OT DIIS 0.80E-01 27.6 0.00287957 -17.2027087049 3.91E-05
9 OT DIIS 0.80E-01 27.6 0.00156285 -17.2027379497 -2.92E-05
10 OT DIIS 0.80E-01 27.5 0.00129428 -17.2027445179 -6.57E-06
11 OT DIIS 0.80E-01 27.2 0.00161973 -17.2027517827 -7.26E-06
12 OT DIIS 0.80E-01 27.5 0.00220730 -17.2027652153 -1.34E-05
13 OT DIIS 0.80E-01 28.0 0.00127484 -17.2027571303 8.09E-06
14 OT DIIS 0.80E-01 27.5 0.00260157 -17.2027619579 -4.83E-06
15 OT DIIS 0.80E-01 27.8 0.00124040 -17.2027613316 6.26E-07
16 OT DIIS 0.80E-01 27.4 0.00161009 -17.2027627322 -1.40E-06
17 OT DIIS 0.80E-01 27.7 0.00270573 -17.2027633849 -6.53E-07
18 OT DIIS 0.80E-01 27.5 0.00143321 -17.2027609365 2.45E-06
19 OT DIIS 0.80E-01 27.6 0.00949434 -17.2027630484 -2.11E-06
20 OT DIIS 0.80E-01 27.6 0.00206430 -17.2027666772 -3.63E-06
21 OT DIIS 0.80E-01 27.3 0.00327081 -17.2027624981 4.18E-06
22 OT DIIS 0.80E-01 27.6 0.00140816 -17.2027603709 2.13E-06
23 OT DIIS 0.80E-01 27.6 0.00194449 -17.2027617267 -1.36E-06
24 OT DIIS 0.80E-01 27.5 0.00248205 -17.2027603408 1.39E-06
25 OT DIIS 0.80E-01 28.1 0.00317999 -17.2027635590 -3.22E-06
26 OT DIIS 0.80E-01 27.6 0.00376279 -17.2027604966 3.06E-06
27 OT DIIS 0.80E-01 27.4 0.00175908 -17.2027571292 3.37E-06
28 OT DIIS 0.80E-01 27.6 0.00113761 -17.2027575317 -4.02E-07
29 OT DIIS 0.80E-01 27.5 0.00631357 -17.2027592196 -1.69E-06
30 OT DIIS 0.80E-01 27.7 0.00129080 -17.2027564625 2.76E-06
31 OT DIIS 0.80E-01 27.3 0.00296235 -17.2027626012 -6.14E-06
32 OT DIIS 0.80E-01 27.6 0.00267161 -17.2027653970 -2.80E-06
33 OT DIIS 0.80E-01 27.6 0.00196123 -17.2027620008 3.40E-06
34 OT DIIS 0.80E-01 27.6 0.00344508 -17.2027683804 -6.38E-06
I tried many changes that was recommended from different posts in the forum (changing MINIMIZER, PRECONDITIONER, ENERGY_GAP, ...), but nothing works.
I only have problem with SCAN+rVV10, I tried other functionals (B97M-rV which is also MGGA+rVV10, revPBE-D3, BLYP-D3, rVV10) and they all work. I don't know what was the problem. Could you please give me some suggestions? Has anyone perform the calculation with SCAN/SCAN+rVV10 successfully, if yes, can you send me one example of the input?
I installed cp2k following this post: https://groups.google.com/forum/#!topic/cp2k/yJP-HRqx4Y0
Thanks,
Huy
Below is my input
--------------------------------
&GLOBAL
PROJECT WATER
RUN_TYPE ENERGY
IOLEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 1200
NGRIDS 5
&END
&QS
EPS_DEFAULT 1.0E-18
WF_INTERPOLATION ASPC
&END QS
&SCF
SCF_GUESS RESTART
MAX_SCF 40
EPS_SCF 1.0E-9
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.002
&END OT
&OUTER_SCF
MAX_SCF 40
EPS_SCF 1.0E-9
&END OUTER_SCF
&PRINT
&RESTART
&EACH
MD 0
&END
&END RESTART
&END PRINT
&END SCF
&POISSON
PERIODIC NONE
PSOLVER MT
&END POISSON
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL MGGA_X_SCAN
&END LIBXC
&LIBXC
FUNCTIONAL MGGA_C_SCAN
&END LIBXC
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE RVV10
PARAMETERS 15.7 0.0093
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
&END vdW_POTENTIAL
&XC_GRID
XC_DERIV NN50_SMOOTH
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 25.0 25.0 25.0
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_NAME file.xyz
COORD_FILE_FORMAT XYZ
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET aug-QZV3P-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET aug-QZV3P-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
BASIS_SET aug-QZV3P-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
MAX_ITER 2000
RMS_FORCE 1.0E-6
MAX_FORCE 3.0E-6
RMS_DR 1.0E-5
MAX_DR 3.0E-5
&END
&END
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