Calculation of SO-Potential from ECP?

From NWChem

Viewed 496 times, With a total of 4 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 6
Posts 22
Dear developers and users of NWChem,

I would like to optimize small metal clusters with the SO-DFT Module.
I previously optimized those structures with the cc-PVTZ-pp basis set on the PBE0 level of theory.
For this I obtained basis set and ECP from the EMSL data base, however as source for SO Potentials I could only find the Clarkson Website: http://people.clarkson.edu/~pchristi/reps.html


I noticed that the example calculation on the NWChem website for UO_2 uses SO values which are not listed on the Clarkson Website.: http://www.nwchem-sw.org/index.php/SODFT


Is it possible to calculate the SO-Potential from the ECP values?

Thank you in advance!

best wishes

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 207
Hi, You can download the SO ECPs from the Stuttgart-Koln website. We have added this information on our github wiki page. The information and an example are in the SO section.

https://github.com/nwchemgit/nwchem/wiki/ECP

Let us know if you need any additional information.

Best,
-Niri Govind
niri.govind@pnnl.gov

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Profile
    Send PM
Forum Regular
Threads 4
Posts 207
To answer your question:

Is it possible to calculate the SO-Potential from the ECP values?
The answer is no.

Best,
-Niri Govind

Clicked A Few Times
Threads 6
Posts 22
Thank you for the fast reply. This is the Stuttgart-Koln Website right? http://www.tc.uni-koeln.de/PP/clickpse.en.html


I compared the ECP60MDF for Hg from that website with the SO values from the github example. It seems the SO values are not listed directly on Stuttgart-Koln but in the refered publication: http://www.sciencedirect.com/science/article/pii/S0301010404005658

Am I correct to assume, that the values of table 2 in that publication are the SO-potential values?
I compared the github SO-values with the table and see similarities, but I don't fully understand how to extract the the values from table 2 into the Hg-example from Github.

I understand that I have to multiply the paper values by 2/(2l+1), but I don't understand why sometimes there is a minus sign in NWChem and sometimes not.


Seeing that I use cc-PVTZ-pp and the corresponding ECP from EMSL, my choice of basis set and ECP are compatible with the ones from Stuttgart-Koeln. Are the SO potentials from Clarkson website also compatible with my basis set or ECP, or are they only designed for the there listed basis and ECP?
Edited On 5:44:36 AM PST - Fri, Jan 19th 2018 by Sparks

Clicked A Few Times
Threads 6
Posts 22
So I managed to successfully convert the SO values for Hg back and for from paper and NWChem format. However I still do not understand, where the alternating minus sign in front of the 2/(2l+1) comes from. I converted the Cu SO potential from that paper to NWChem format too. Using that the Cu dimer properly converged using "task sodft optimize". However when I did the same for the Au potential, the Au-Dimer calculation causes error messages and the calculation to crash.


Since this only seems to happen with Gold, I suspect to have made a mistake converting the SO for Au. However I converted it exactly the same and I do not find my mistake.

My inputfile:

Quote:username

start Au2_PBE0-2c

memory total 16000 mb

charge 0

geometry units angstroms noautoz noautosym
Au                   -1.25762186     0.00000000     0.00000000
Au 1.25762186 -0.00000000 -0.00000000
end

  1. ccPVTZ-pp from EMSL
basis
  1. BASIS SET: (10s,9p,8d,2f,1g) -> [5s,5p,4d,2f,1g]
Au S
    36.0126000              0.0190290             -0.0067770              0.0039090             -0.0119140        
22.5645000 -0.1678000 0.0600080 0.0337600 0.1330690
14.1620000 0.4966770 -0.1833280 -0.1660600 -0.4342870
8.8548700 -0.2662560 0.1147190 -0.0517890 0.1701570
5.0607200 -0.6998980 0.2488220 0.7950230 1.0647560
1.4740500 0.8731080 -0.4376710 -1.8059270 -4.0055360
0.7049130 0.5025820 -0.3311080 0.5612390 4.4028320
0.2177870 0.0321960 0.2741810 1.8784270 -1.4321630
0.0974080 -0.0055030 0.6377380 -0.9692290 -1.1432550
Au S
     0.0412140              1.0000000        
Au P
    21.5954000             -0.0132180              0.0030800              0.0070860              0.0129200        
13.5145000 0.0801960 -0.0214060 -0.0474930 -0.0820290
6.2551400 -0.2966860 0.0867760 0.1918930 0.3386190
1.7181400 0.5289590 -0.1897740 -0.4636370 -1.2549920
0.8694390 0.4788890 -0.1858350 -0.4351380 0.2258130
0.4267590 0.1576200 0.0047800 0.4944030 1.5758790
0.1842970 0.0138970 0.3638360 0.6751140 -0.8043540
0.0763790 0.0008350 0.5417640 0.1315360 -0.5073130
Au P
     0.0312200              1.0000000        
Au D
    87.0208000              0.0000440             -0.0000310             -0.0000440        
11.0668000 0.0142880 -0.0199590 0.0350830
6.6604700 -0.0688760 0.0953200 -0.1619420
1.9469600 0.2395590 -0.4213430 1.0421550
0.9847060 0.3873230 -0.5069330 -0.2648650
0.4746550 0.3487560 0.2854660 -1.1163050
0.2165580 0.1984920 0.5825650 0.5457620
Au D
     0.0914720              1.0000000        
Au F
     1.4385000              1.0000000        
Au F
     0.4878000              1.0000000        
Au G
     1.2257000              1.0000000      
end

  1. ECP from EMSL (ECP60MDF)
ecp
Au nelec 60
Au ul
2 1.0000000 0.0000000
Au S
2 13.5232180 426.6418670
2 6.2643840 36.8006680
Au P
2 11.4138670 87.0020910
2 10.3292150 174.0043700
2 5.7074240 8.8706100
2 4.8281650 17.9024380
Au D
2 7.4309630 49.8836550
2 8.3219900 74.6845490
2 4.6096420 6.4862270
2 3.5115070 9.5468210
Au F
2 3.0846390 8.7916400
2 3.0247430 11.6584560
Au G
2 3.9784420 -5.2343370
2 4.0114910 -6.7381420
end

  1. SO values from paper http://www.sciencedirect.com/science/article/pii/S0301010404005658
  2. Multiplied by 2/(2l+1)
SO
Au P
2 11.413867 -391.5094088
2 10.329215 391.5098323
2 5.707424 -39.9177435
2 4.828165 40.28048536
Au D
2 7.430963 -311.7728451
2 8.32199 311.1856225
2 4.609642 -40.53892124
2 3.511507 39.77842
Au F
2 3.084639 -71.7983896
2 3.024743 71.408043
Au G
2 3.978442 52.99766364
2 4.011491 -54.57895312
END


dft
xc pbe0
direct grid xfine
mult 1
convergence ncydp 0 dampon 1d99 dampoff 1d-7 damp 70
iterations 750
  1. print "final evals" "final vectors"
noio
  1. smear 0.001
end

driver
tight
eprec 1e-7
clear
trust 0.3
maxiter 400
xyz Au2_PBE0-2c
end


task sodft optimize



The resulting output file errors are:

Quote:username

            SO Potential "so potential" -> ""
-----
No explicit SO ECP functions are defined !




Quote:username

Performing spin-orbit DFT (SO-DFT) calculations
-----------------------------------------------


WARNING : Found 2 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.40257E-06
Largest S eigenvalue : 9.46364E-06


!! The overlap matrix has   2 vectors deemed linearly dependent with
eigenvalues:
6.40D-06 9.46D-06


Superposition of Atomic Density Guess
-------------------------------------

Sum of atomic energies: -306.00423860

Non-variational initial energy
------------------------------

Total energy =    -269.224608
1-e energy = -626.006730
2-e energy = 280.832031
HOMO = -0.441580
LUMO = -0.181088

------------------------------------------------------------------------
ga_orthog: hard zero 313
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
107: task sodft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section: 
No section for this category



0:0:ga_orthog: hard zero:: 313
(rank:0 hostname:hpa0091 pid:13202):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ga_orthog: hard zero                 313
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation


For further details see manual section: 
No section for this category



1:1:ga_orthog: hard zero:: 313
(rank:1 hostname:hpa0091 pid:13203):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
ga_orthog: hard zero                 313
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation



The HPC where I am submitting my calculations prints:

Quote:username

Last System Error Message from Task 1:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 1
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 1)
Last System Error Message from Task 2:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 2
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 2)
Last System Error Message from Task 3:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 3
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 3)
Last System Error Message from Task 4:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 4
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 4)
Last System Error Message from Task 5:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 5
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 5)
Last System Error Message from Task 6:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 6
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 6)
Last System Error Message from Task 7:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 7
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 7)
Last System Error Message from Task 8:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 8
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 8)
Last System Error Message from Task 9:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 9
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 9)
Last System Error Message from Task 10:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 10
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 10)
Last System Error Message from Task 11:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 11
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 11)
Last System Error Message from Task 12:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 12
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 12)
Last System Error Message from Task 13:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 13
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 13)
Last System Error Message from Task 14:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 14
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 14)
Last System Error Message from Task 15:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000004, 313) - process 15
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000004, 313) - process 15)
Last System Error Message from Task 0:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000007, 313) - process 0
In: PMI_Abort(313, application called MPI_Abort(comm=0x84000007, 313) - process 0)
slurmstepd: error: *** STEP 5670399.0 ON hpa0091 CANCELLED AT 2018-01-19T17:47:04 ***
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
srun: error: hpa0091: tasks 0-3,5: Killed
srun: error: hpa0091: tasks 4,6-15: Exited with exit code 57
Edited On 6:32:48 AM PST - Mon, Jan 22nd 2018 by Sparks


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC