[Wien] Problem with NMR chemical shift calculation

Wed Nov 27 16:45:47 CET 2013

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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