[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
 >>
 *********************************************************************************
 >> _______________________________________________
 >> Wien mailing list
 >> Wien at zeus.theochem.tuwien.ac.at
 >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 >> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 >
 > _______________________________________________
 > Wien mailing list
 > Wien at zeus.theochem.tuwien.ac.at
 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 > SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
 >
 
 -- 
 
                
                
        P.Blaha
 --------------------------------------------------------------------------
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 Vienna
 Phone: +43-1-58801-165300         
    FAX: +43-1-58801-165982
 Email: blaha at theochem.tuwien.ac.at 
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 http://info.tuwien.ac.at/theochem/
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