[Wien] [SPAM?] Re: Problem with NMR chemical shift calculation
Bing Zhou
luxunca at yahoo.ca
Thu Nov 28 01:52:16 CET 2013
Hi Peter,
You are right, I submitted two NMR jobs almost at the same time, I guess that caused the problem, many thanks! And yes, it happened only for specific examples.
I have another question about NMR calculations: I recalled that the NMR CSA calculated by initial WIEN2k/13 was not correct, was it fixed recently? I would calculate isotropic shielding as well as CSA.
Have a good day!
Bing
--------------------------------------------
On Wed, 11/27/13, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
Subject: Re: [Wien] Problem with NMR chemical shift calculation
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Received: Wednesday, November 27, 2013, 12:01 PM
Does it happen all the time or only
once in the specific example ?
Could it be that you ran another nmr calculation "at the
same time" and
also using -scratch /home/tmp/ ??
This would overwrite the vector-files and is the reason why
we added an
extra -scratch switch so that you can specify different
scratch-directories for different cases.
On 11/27/2013 04:45 PM, Tambornino Frank wrote:
> Hello everyone,
>
> I use wien2k 13 to calculate nmr chemical shifts of
various solids. I use a fully converged SCF system with
Rmt*Kmax = 8 and 5000 k-points.
> First, i execute "x_nmr_lapw -mode in1" which writes
"case.in1_nmr" as planned. Next i execute "x_nmr_lapw" and i
get the following output:
>
> x_nmr_lapw
> klist .... ready
> cd ./nmr_q0 ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 24.5u 53.5s 0:20.35 383.5% 0+0k 0+281248io 0pf+0w
> cd ./nmr_pqx ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 24.3u 55.2s 0:20.71 384.5% 0+0k 0+281248io 0pf+0w
> cd ./nmr_mqx ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 24.7u 54.8s 0:20.68 384.7% 0+0k 0+281248io 0pf+0w
> cd ./nmr_pqy ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 23.9u 55.0s 0:20.51 385.3% 0+0k 0+281248io 0pf+0w
> cd ./nmr_mqy ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 24.7u 53.3s 0:20.26 385.4% 0+0k 0+281248io 0pf+0w
> cd ./nmr_pqz ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 23.8u 54.4s 0:20.32 385.3% 0+0k 0+281248io 0pf+0w
> cd ./nmr_mqz ... x lapw1 -nmr
-scratch /home/tmp/
> STOP LAPW1 END
> 25.7u 61.7s 0:23.46 372.9% 0+0k 0+281248io 0pf+0w
>
> lapw1 .... done
>
> cd ./nmr_q0 ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.8u 0.3s 0:00.70 175.7% 0+0k 0+7400io 0pf+0w
> cd ./nmr_pqx ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.8u 0.3s 0:00.70 178.5% 0+0k 0+7400io 0pf+0w
> cd ./nmr_mqx ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.8u 0.4s 0:00.74 171.6% 0+0k 0+7400io 0pf+0w
> cd ./nmr_pqy ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.8u 0.4s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w
> cd ./nmr_mqy ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.8u 0.3s 0:00.69 178.2% 0+0k 0+7400io 0pf+0w
> cd ./nmr_pqz ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.9u 0.2s 0:00.76 155.2% 0+0k 0+7400io 0pf+0w
> cd ./nmr_mqz ... x lapw2 -fermi
-scratch /home/tmp/
> STOP LAPW2 - FERMI; weighs written
> 0.8u 0.4s 0:00.76 168.4% 0+0k 0+7400io 0pf+0w
>
> weigh files .... ready
>
> cd ./ ... x lcore -f frtach
> STOP CORE END
> 0.0u 0.0s 0:00.05 100.0% 0+0k 0+1248io 0pf+0w
>
> cores .... ready
>
>
> EXECUTING:
/home/krist/WIEN2k/nmr -case frtach -mode
current -green
> -scratch /home/tmp/
-noco
>
> At line 110 of file open_units.f (unit = 18, file =
'�G:l`+')
> Fortran runtime error: File already opened in another
unit
>
> The folders "nmr_mqx/y/z" and "nmr_pqx/y/z" and
"nmr_q0" have been written. But i can't locate an error-file
to submit, i only get the console-output as stated above.
Can anyone help me? Has this problem occured to anyone else?
I searched the mailing-list but fond no answer...
>
> Thank you all very much in advance!
>
> Chees
> Frank Tambornino
>
>
> ===================================
> M. Sc. Frank Tambornino
> Ludwig-Maximilians-Universität München
> Department Chemie
> Butenandtstraße 5.13
> Haus D, Raum D2.110
> 81377 München
>
> Tel.: +49 (0) 89 2180-77449
> Mail: frank.tambornino at cup.lmu.de
>
>
>
>
> Am 27.11.2013 um 08:53 schrieb <njudyp at sina.com>
<njudyp at sina.com>:
>
>> Hello, everyone.
>> I use wien2k with LSDA+U+SO method to calculate the
AFM. And set the direction of magnetization in (1,0,0).
>> However, I found that spin moment and orbital
moment not only had x component but also had y component.
>> At sometime, the y component was larger than x
direction. My question is how do I select the spin moment
and orbital momet?
>> Should I just take the PROJECTION one or take three
direction into consideration? And how do I determine the
magnetic moment direction?
>> Is the direction in the file *.inso or determined
by output in *.scf(i.e. SPIN MOMENT: -0.25635 0.00270
0.00000 )?
>> thank you very much!
>>
>>
***************************************************************************
>> :SPI019: SPIN MOMENT:
-0.25635 0.00270 0.00000
PROJECTION ON M -0.25635
>> :SPI020: SPIN
MOMENT: 0.25636
-0.00270 0.00000 PROJECTION ON M
0.25636
>> :SPI021: SPIN
MOMENT: 0.25675 0.00286 0.00000
PROJECTION ON M 0.25675
>> :SPI022: SPIN MOMENT: -0.25675
-0.00286 0.00000 PROJECTION ON M -0.25675
>> :SPI023: SPIN
MOMENT: 2.66505 0.00241 0.00000
PROJECTION ON M 2.66505
>> :SPI024: SPIN MOMENT: -2.66505
-0.00241 0.00000 PROJECTION ON M -2.66505
>> :SPI025: SPIN MOMENT:
-2.66425 0.00239 0.00000
PROJECTION ON M -2.66425
>> :SPI026: SPIN
MOMENT: 2.66425
-0.00239 0.00000 PROJECTION ON M
2.66425
>>
************************************************************************************
>> :ORB019: ORBITAL MOMENT: -0.03831
-0.01570 0.00000 PROJECTION ON M -0.03831
>> :ORB020: ORBITAL MOMENT: 0.03831
0.01570 0.00000 PROJECTION ON M 0.03831
>> :ORB021: ORBITAL MOMENT: 0.03811
-0.01582 0.00000 PROJECTION ON M 0.03811
>> :ORB022: ORBITAL MOMENT: -0.03811
0.01582 0.00000 PROJECTION ON M -0.03811
>> :ORB023: ORBITAL MOMENT: -0.35968
0.71525 0.00000 PROJECTION ON M -0.35968
>> :ORB024: ORBITAL MOMENT: 0.35968
-0.71525 0.00000 PROJECTION ON M 0.35968
>> :ORB025: ORBITAL MOMENT: 0.35830
0.71689 0.00000 PROJECTION ON M 0.35830
>> :ORB026: ORBITAL MOMENT: -0.35830
-0.71689 0.00000 PROJECTION ON M -0.35830
>>
*********************************************************************************
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>
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--
P.Blaha
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Vienna
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