Re: [Wien] LSDA+U+SO orbital moment and spin moment
My first guess would be that the local coordinate systems at the sites in question do not coincide with the crystalografic coordinate system. The orbitals and moments are handled in local coordinates while you orient the magnetization along some direction in the crystalografic basis. Your case.struct (the one after initso) should inform you of local rotation matrices. I hope this helps... Am 27.11.2013 08:53, schrieb nju...@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 0.0 )? thank you very much! *** :SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M -0.25635 :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636 :SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675 :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M -0.25675 :SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505 :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M -2.66505 :SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M -2.66425 :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425 :ORB019: ORBITAL MOMENT: -0.03831 -0.01570 0.0 PROJECTION ON M -0.03831 :ORB020: ORBITAL MOMENT: 0.03831 0.01570 0.0 PROJECTION ON M 0.03831 :ORB021: ORBITAL MOMENT: 0.03811 -0.01582 0.0 PROJECTION ON M 0.03811 :ORB022: ORBITAL MOMENT: -0.03811 0.01582 0.0 PROJECTION ON M -0.03811 :ORB023: ORBITAL MOMENT: -0.35968 0.71525 0.0 PROJECTION ON M -0.35968 :ORB024: ORBITAL MOMENT: 0.35968 -0.71525 0.0 PROJECTION ON M 0.35968 :ORB025: ORBITAL MOMENT: 0.35830 0.71689 0.0 PROJECTION ON M 0.35830 :ORB026: ORBITAL MOMENT: -0.35830 -0.71689 0.0 PROJECTION ON M -0.35830 * ___ Wien mailing list Wien@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@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] Problem with NMR chemical shift calculation
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.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@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 0.0 )? thank you very much! *** :SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M -0.25635 :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636 :SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675 :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M -0.25675 :SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505 :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M -2.66505 :SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M -2.66425 :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425 :ORB019: ORBITAL MOMENT: -0.03831 -0.01570 0.0 PROJECTION ON M -0.03831 :ORB020: ORBITAL MOMENT: 0.03831 0.01570 0.0 PROJECTION ON M 0.03831 :ORB021: ORBITAL MOMENT: 0.03811 -0.01582 0.0 PROJECTION ON M 0.03811 :ORB022: ORBITAL MOMENT: -0.03811 0.01582 0.0 PROJECTION ON
Re: [Wien] Problem with NMR chemical shift calculation
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.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@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 0.0 )? thank you very much! *** :SPI019: SPIN MOMENT: -0.25635 0.00270 0.0 PROJECTION ON M -0.25635 :SPI020: SPIN MOMENT: 0.25636 -0.00270 0.0 PROJECTION ON M 0.25636 :SPI021: SPIN MOMENT: 0.25675 0.00286 0.0 PROJECTION ON M 0.25675 :SPI022: SPIN MOMENT: -0.25675 -0.00286 0.0 PROJECTION ON M -0.25675 :SPI023: SPIN MOMENT: 2.66505 0.00241 0.0 PROJECTION ON M 2.66505 :SPI024: SPIN MOMENT: -2.66505 -0.00241 0.0 PROJECTION ON M -2.66505 :SPI025: SPIN MOMENT: -2.66425 0.00239 0.0 PROJECTION ON M -2.66425 :SPI026: SPIN MOMENT: 2.66425 -0.00239 0.0 PROJECTION ON M 2.66425
[Wien] berryphase
Dear Prof. Rubel and Prof. Sheikh, 1) Take the structure files enclosed (I assume they are not different from yours). I used your stature file and found that it is identical to my structure. Please, make sure that you have the latest version of WIEN2WANNIER (see the post http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html). My computed effective charge seems to almost the same as computed by Dr. Rubel. I think you are using older versions of either BerryPI or Wien2Wannier or both. Please use the latest version of BerryPI (v1.0) https://github.com/spichardo/BerryPI and Wien2Wannier (v0.97) http://www.wien2k.at/reg_user/unsupported/wien2wannier/.The older version of BerryPI (v0.1) had some problem in wrapping of phases which has been fixed in version 1.0. Also, the older versions of Wien2wannier was having an issue in identifying the complex calculation (see the post http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html) I installed the latest version of BerriPI, WIEN2WANNIER, WANNIER90, NUMPHY, and could reproduce the results of Prof. Rubel in agreement with reported values in literature. But, we still do not know what was the source of problem of the BerryPI or WIEN2WANNIER old version which resulted in an unsatisfactory result. We are interested in realizing the bug(s) of the old version(s). 2) create directories 'lambda1' and 'lambda2'. In both cases I displace the Ga atom by +0.01 and -0.01 along z-axis. There is nothing specific about the choice of displacements. In fact 0.005 should work too. I encourage you to test the convergence and plot Z as a function of displacement. I do not recommend to go for displacements larger than 0.01 I did it, and the results which nicely confirm your prediction, do not depend on the Z. Now I am working on your following comments: In order to address the spontaneous polarization, we need two cases: (a) the initial reference structure and (b) your relaxed structure. The spontaneous polarization is the difference between them. Please, look in the literature what is used as a reference structure. The choice of structure (a) for GaN is not obvious to me. Once you determine that, I can help you to move on. Would you give me some clue to reach the goal sooner? PS: We detected that init.sh ha a bug. If the version of the installed numpy is 1.6.2, the init.sh works fine. But, if the version is different depending on the linux version, e.g., numpy 1.4.1, then init.sh script tries to install numpy 1.6.2 on .local directory. This is not necessary, as already bumpy 1.4.1 is installed. Although the installation on .local directory is successful by init.sh, but init.sh cannot uses it, because it is not installed in the default path. So, for such a case, we changed 1.6.2 to 1.4.1 in init.sh to prevent its stop in changing the .bashrc automatically. We just thought that you maybe in next version would like to fix this small bug. Thank you for your attentions, SH.Rahimi___ Wien mailing list Wien@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
Re: [Wien] berryphase
Hello Shahrbano, If check the refereed post you find the following about the compatibility issue of WIEN2k v12 or later with WIEN2WANNIER v0.96 or older We came across a minor compatibility issue between WIEN2WANNIER and a newer version Wien2k (v12 and above). Apparently, the complex calculation is not resolved properly by w2w. The following line in 'w2w' script searches for a pattern lapw1 -c in a dayfile tmp=$(grep lapw1 -c $SEEDNAME.dayfile) However, the number of spaces between 'lapw1' and '-c' has changes in wien2k while going from v11 to v12 and higher. As a result, the complex calculation is not identified properly. I suggest to change the line to the following (note the space between 1 and *) tmp=$(grep lapw1 *-c $SEEDNAME.dayfile) This code is compatible with any number of spaces. The modification is absolutely critical for proper calculation of polarization with BerryPi. = That was the compatibility issue taken from http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html Another source of error could be from the older version of BerryPI which was using a different phase wrapping method. That was causing some issues to bring the phases between 0 to 2*pi or -pi to +pi range when some of the phases were close to 0 (may be positive or negative). The method was completely ignoring those smaller values instead of unwarpping all the phases to same range. As a result, you would have phase values like 1.999*pi 1.6*pi 1.9994*pi *-0.0001*pi* instead of 1.999*pi 1.6*pi 1.9994*pi *1.*pi.* This would have messed up your average phase value and polarization. Also regarding the Numpy version, We actually haven't tested BerryPI any Numpy older than v1.6.2. This is why the init.sh tries to ignore the older versions. Hope this will help. Sheikh On Wed, Nov 27, 2013 at 2:14 PM, Shahrbano Raheme sbh6...@yahoo.com wrote: Dear Prof. Rubel and Prof. Sheikh, 1) Take the structure files enclosed (I assume they are not different from yours). I used your stature file and found that it is identical to my structure. Please, make sure that you have the latest version of WIEN2WANNIER (see the post http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.htmlhttps://mail.google.com/mail/%22 ). My computed effective charge seems to almost the same as computed by Dr. Rubel. I think you are using older versions of either BerryPI or Wien2Wannier or both. Please use the latest version of BerryPI (v1.0) https://github.com/spichardo/BerryPIhttps://github.com/spichardo/BerryPI%22%20%5Ct%20%22_blank and Wien2Wannier (v0.97) http://www.wien2k.at/reg_user/unsupported/wien2wannier/http://www.wien2k.at/reg_user/unsupported/wien2wannier/%22%20%5Ct%20%22_blank .The older version of BerryPI (v0.1) had some problem in wrapping of phases which has been fixed in version 1.0. Also, the older versions of Wien2wannier was having an issue in identifying the complex calculation (see the post http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html%22%20%5Ct%20%22_blank ) I installed the latest version of BerriPI, WIEN2WANNIER, WANNIER90, NUMPHY, and could reproduce the results of Prof. Rubel in agreement with reported values in literature. But, we still do not know what was the source of problem of the BerryPI or WIEN2WANNIER old version which resulted in an unsatisfactory result. We are interested in realizing the bug(s) of the old version(s). 2) create directories 'lambda1' and 'lambda2'. In both cases I displace the Ga atom by +0.01 and -0.01 along z-axis. There is nothing specific about the choice of displacements. In fact 0.005 should work too. I encourage you to test the convergence and plot Z as a function of displacement. I do not recommend to go for displacements larger than 0.01 I did it, and the results which nicely confirm your prediction, do not depend on the Z. Now I am working on your following comments: In order to address the spontaneous polarization, we need two cases: (a) the initial reference structure and (b) your relaxed structure. The spontaneous polarization is the difference between them. Please, look in the literature what is used as a reference structure. The choice of structure (a) for GaN is not obvious to me. Once you determine that, I can help you to move on. Would you give me some clue to reach the goal sooner? PS: We detected that init.sh ha a bug. If the version of the installed numpy is 1.6.2, the init.sh works fine. But, if the version is different depending on the linux version, e.g., numpy 1.4.1, then init.sh script tries to install numpy 1.6.2 on .local directory. This is not necessary, as already bumpy 1.4.1 is installed. Although the installation on .local directory is
[Wien] [SPAM?] Re: Problem with NMR chemical shift calculation
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 pbl...@theochem.tuwien.ac.at wrote: Subject: Re: [Wien] Problem with NMR chemical shift calculation To: A Mailing list for WIEN2k users wien@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.tamborn...@cup.lmu.de Am 27.11.2013 um 08:53 schrieb nju...@sina.com nju...@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
[Wien] (no subject)
Hi Peter, what does this error mean : DSTART - Error Have a nice day!! ___ Wien mailing list Wien@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
Re: [Wien] (no subject)
It means there is an error when running the program dstart. Most likely you are in the initialization ?? And most likely you made some error and there was actually a previous error which you overlooked. PS: You have to learn how to post questions, such that you can get meaningful answers. On 11/28/2013 08:33 AM, ali betaouaf wrote: Hi Peter, what does this error mean : DSTART - Error Have a nice day!! ___ Wien mailing list Wien@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 -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@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
