[Wien] Need guidance
Respected Members We would be happy if someone specially Senior community members guide us to new potential trends/materials that could be examined by the use of WIEN2k code. We hope that from their experience and interaction with the current trends they will come out with something very novel and admirable ideas. Best Regards Zaid ___ 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] mbj probem gap
Hi, I tried using mbj , I have running the calculation of materials pure ( supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of this materails the gap is become Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem. just with MBJ) Cordially ___ 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] mbj probem gap
Hello Amine, Have you taken a closer look at the band structure of the GGA and mBJ results? If you get the gap out of the scf files, depending on your k-mesh sometimes you can miss some data. For instance if you use a k-mesh that does not include the gamma point and there is a sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: Hi, I tried using mbj , I have running the calculation of materials pure ( supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of this materails the gap is become Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem. just with MBJ) Cordially ___ 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
Re: [Wien] mbj probem gap
Hi, I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf. Cordially De : Michael Sluydts michael.sluy...@ugent.be À : A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Envoyé le : Vendredi 13 septembre 2013 9h32 Objet : Re: [Wien] mbj probem gap Hello Amine, Have you taken a closer look at the band structure of the GGA and mBJ results? If you get the gap out of the scf files, depending on your k-mesh sometimes you can miss some data. For instance if you use a k-mesh that does not include the gamma point and there is a sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: Hi, I tried using mbj , I have running the calculation of materials pure ( supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of this materails the gap is become Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem. just with MBJ) Cordially ___ 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 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] mbj probem gap
Hello, I would really start with plotting the band structures for both, so that you can see where the problem actually lies, as in what happens to the bands. The procedure is described in the manual. Regards, Michael Sluydts Op 13/09/2013 10:41, Amine Slassi schreef: Hi, I have found this problem just with doping in mBj ( for pure not problem), I look at analys scf. Cordially *De :* Michael Sluydts michael.sluy...@ugent.be *À :* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Envoyé le :* Vendredi 13 septembre 2013 9h32 *Objet :* Re: [Wien] mbj probem gap Hello Amine, Have you taken a closer look at the band structure of the GGA and mBJ results? If you get the gap out of the scf files, depending on your k-mesh sometimes you can miss some data. For instance if you use a k-mesh that does not include the gamma point and there is a sharp cross over at the gamma point. Either way the band structure should give a closer hint as to what is happening. Regards, Michael Sluydts Op 13/09/2013 10:19, Amine Slassi schreef: Hi, I tried using mbj , I have running the calculation of materials pure ( supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of this materails the gap is become Eg = -99.99 eV ( metalic) , (note that with only GGA I don't found this problem. just with MBJ) Cordially ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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 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] an error from lapw1 I cannot get rid of (whatever I do !)
Dear Wien2k developers and users now you will kill me because on this question there are already many things in the mailing list. I have tried everything possible for this compound (structure file below) and I yet I did not succeed to make the scf run properly. I get the error: Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -5.68200 I have tried to: reduce Rmt, change the number of k points, change the mixing factor, change the energy parameters everything that was suggested in the mailing list and other things that I found on the userguide. But there is no way ! I failed. The strange thing is that I am running many other similar compounds, and I never had any problems (really, they are very similar compounds). All suggestions are very much appreciated Thank you very much for your attention Fabiana Wien97 struct file generated by XCrySDen program P 20 NREL 14.886988 13.751427 23.899435 90.01 90.01 90.01 ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357 MULT= 4 ISPLIT= 8 -1: X=0.96745645 Y=0.36592221 Z=0.27822643 -1: X=0.53254355 Y=0.63407779 Z=0.77822643 -1: X=0.03254355 Y=0.86592221 Z=0.22177357 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.82401610 Y=0.34963726 Z=0.99052607 MULT= 4 ISPLIT= 8 -2: X=0.32401610 Y=0.15036274 Z=0.00947393 -2: X=0.17598390 Y=0.84963726 Z=0.50947393 -2: X=0.67598390 Y=0.65036274 Z=0.49052607 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.65523123 Y=0.98268849 Z=0.83813124 MULT= 4 ISPLIT= 8 -3: X=0.15523123 Y=0.51731151 Z=0.16186876 -3: X=0.34476877 Y=0.48268849 Z=0.66186876 -3: X=0.84476877 Y=0.01731151 Z=0.33813124 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142 MULT= 4 ISPLIT= 8 -4: X=0.13997780 Y=0.21440730 Z=0.15231858 -4: X=0.36002220 Y=0.78559270 Z=0.65231858 -4: X=0.86002220 Y=0.71440730 Z=0.34768142 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804 MULT= 4 ISPLIT= 8 -5: X=0.07914808 Y=0.36875731 Z=0.20288196 -5: X=0.42085192 Y=0.63124269 Z=0.70288196 -5: X=0.92085192 Y=0.86875731 Z=0.29711804 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470 MULT= 4 ISPLIT= 8 -6: X=0.25040671 Y=0.26069812 Z=0.07269530 -6: X=0.24959329 Y=0.73930188 Z=0.57269530 -6: X=0.74959329 Y=0.76069812 Z=0.42730470 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.77021191 Y=0.02688117 Z=0.92345027 MULT= 4 ISPLIT= 8 -7: X=0.27021191 Y=0.47311883 Z=0.07654973 -7: X=0.22978809 Y=0.52688117 Z=0.57654973 -7: X=0.72978809 Y=0.97311883 Z=0.42345027 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.71430005 Y=0.93775232 Z=0.02930031 MULT= 4 ISPLIT= 8 -8: X=0.21430005 Y=0.56224768 Z=0.97069969 -8: X=0.28569995 Y=0.43775232 Z=0.47069969 -8: X=0.78569995 Y=0.06224768 Z=0.52930031 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -9: X=0.95793250 Y=0.97413828 Z=0.89641001 MULT= 4 ISPLIT= 8 -9: X=0.45793250 Y=0.52586172 Z=0.10358999 -9: X=0.04206750 Y=0.47413828 Z=0.60358999 -9: X=0.54206750 Y=0.02586172 Z=0.39641001 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000
Re: [Wien] an error from lapw1 I cannot get rid of (whatever I do !)
The most obvious thing to start is that the angles should be 90.0 exactly, and the translations at the bottom should be 0. (do x patchsymm). Without this there could be problems. Beyond that I don't see anything obvious. You have not said what RKMAX etc you are using, so I don't think we can suggest much more. N.B., I noticed that xx does not have a BVS for N-H. If someone would like to do the mini project of adding it that would be useful to others. On Fri, Sep 13, 2013 at 9:37 AM, Fabiana Da Pieve fabiana.dapi...@gmail.com wrote: Dear Wien2k developers and users now you will kill me because on this question there are already many things in the mailing list. I have tried everything possible for this compound (structure file below) and I yet I did not succeed to make the scf run properly. I get the error: Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -5.68200 I have tried to: reduce Rmt, change the number of k points, change the mixing factor, change the energy parameters everything that was suggested in the mailing list and other things that I found on the userguide. But there is no way ! I failed. The strange thing is that I am running many other similar compounds, and I never had any problems (really, they are very similar compounds). All suggestions are very much appreciated Thank you very much for your attention Fabiana Wien97 struct file generated by XCrySDen program P 20 NREL 14.886988 13.751427 23.899435 90.01 90.01 90.01 ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357 MULT= 4 ISPLIT= 8 -1: X=0.96745645 Y=0.36592221 Z=0.27822643 -1: X=0.53254355 Y=0.63407779 Z=0.77822643 -1: X=0.03254355 Y=0.86592221 Z=0.22177357 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.82401610 Y=0.34963726 Z=0.99052607 MULT= 4 ISPLIT= 8 -2: X=0.32401610 Y=0.15036274 Z=0.00947393 -2: X=0.17598390 Y=0.84963726 Z=0.50947393 -2: X=0.67598390 Y=0.65036274 Z=0.49052607 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.65523123 Y=0.98268849 Z=0.83813124 MULT= 4 ISPLIT= 8 -3: X=0.15523123 Y=0.51731151 Z=0.16186876 -3: X=0.34476877 Y=0.48268849 Z=0.66186876 -3: X=0.84476877 Y=0.01731151 Z=0.33813124 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142 MULT= 4 ISPLIT= 8 -4: X=0.13997780 Y=0.21440730 Z=0.15231858 -4: X=0.36002220 Y=0.78559270 Z=0.65231858 -4: X=0.86002220 Y=0.71440730 Z=0.34768142 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804 MULT= 4 ISPLIT= 8 -5: X=0.07914808 Y=0.36875731 Z=0.20288196 -5: X=0.42085192 Y=0.63124269 Z=0.70288196 -5: X=0.92085192 Y=0.86875731 Z=0.29711804 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470 MULT= 4 ISPLIT= 8 -6: X=0.25040671 Y=0.26069812 Z=0.07269530 -6: X=0.24959329 Y=0.73930188 Z=0.57269530 -6: X=0.74959329 Y=0.76069812 Z=0.42730470 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.77021191 Y=0.02688117 Z=0.92345027 MULT= 4 ISPLIT= 8 -7: X=0.27021191 Y=0.47311883 Z=0.07654973 -7: X=0.22978809 Y=0.52688117 Z=0.57654973 -7: X=0.72978809 Y=0.97311883 Z=0.42345027 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0.71430005 Y=0.93775232 Z=0.02930031 MULT= 4 ISPLIT= 8 -8: X=0.21430005 Y=0.56224768 Z=0.97069969 -8: X=0.28569995 Y=0.43775232 Z=0.47069969
Re: [Wien] an error from lapw1 I cannot get rid of (whatever I do !)
Glad my guess worked. Considering the size of your cell, 1000 is a very large number of k-points particularly if it is an insulator. On Fri, Sep 13, 2013 at 10:54 AM, Fabiana Da Pieve fabiana.dapi...@gmail.com wrote: Dear Professor Marks you are totally right , now it seems to work. (sorry, I forgot to say that obviously I also tried different Rkmax values5.5,5.0,4.5,6.0, with Gmax always 24 , number of kpoints I tried: 1000, 1200, 1600, 2000)... I tried everything ... Thank you very much ! Fabiana VUB, Brussels 2013/9/13, Laurence Marks l-ma...@northwestern.edu: The most obvious thing to start is that the angles should be 90.0 exactly, and the translations at the bottom should be 0. (do x patchsymm). Without this there could be problems. Beyond that I don't see anything obvious. You have not said what RKMAX etc you are using, so I don't think we can suggest much more. N.B., I noticed that xx does not have a BVS for N-H. If someone would like to do the mini project of adding it that would be useful to others. On Fri, Sep 13, 2013 at 9:37 AM, Fabiana Da Pieve fabiana.dapi...@gmail.com wrote: Dear Wien2k developers and users now you will kill me because on this question there are already many things in the mailing list. I have tried everything possible for this compound (structure file below) and I yet I did not succeed to make the scf run properly. I get the error: Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -5.68200 I have tried to: reduce Rmt, change the number of k points, change the mixing factor, change the energy parameters everything that was suggested in the mailing list and other things that I found on the userguide. But there is no way ! I failed. The strange thing is that I am running many other similar compounds, and I never had any problems (really, they are very similar compounds). All suggestions are very much appreciated Thank you very much for your attention Fabiana Wien97 struct file generated by XCrySDen program P 20 NREL 14.886988 13.751427 23.899435 90.01 90.01 90.01 ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357 MULT= 4 ISPLIT= 8 -1: X=0.96745645 Y=0.36592221 Z=0.27822643 -1: X=0.53254355 Y=0.63407779 Z=0.77822643 -1: X=0.03254355 Y=0.86592221 Z=0.22177357 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.82401610 Y=0.34963726 Z=0.99052607 MULT= 4 ISPLIT= 8 -2: X=0.32401610 Y=0.15036274 Z=0.00947393 -2: X=0.17598390 Y=0.84963726 Z=0.50947393 -2: X=0.67598390 Y=0.65036274 Z=0.49052607 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.65523123 Y=0.98268849 Z=0.83813124 MULT= 4 ISPLIT= 8 -3: X=0.15523123 Y=0.51731151 Z=0.16186876 -3: X=0.34476877 Y=0.48268849 Z=0.66186876 -3: X=0.84476877 Y=0.01731151 Z=0.33813124 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142 MULT= 4 ISPLIT= 8 -4: X=0.13997780 Y=0.21440730 Z=0.15231858 -4: X=0.36002220 Y=0.78559270 Z=0.65231858 -4: X=0.86002220 Y=0.71440730 Z=0.34768142 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804 MULT= 4 ISPLIT= 8 -5: X=0.07914808 Y=0.36875731 Z=0.20288196 -5: X=0.42085192 Y=0.63124269 Z=0.70288196 -5: X=0.92085192 Y=0.86875731 Z=0.29711804 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470 MULT= 4 ISPLIT= 8 -6: X=0.25040671 Y=0.26069812 Z=0.07269530 -6: X=0.24959329 Y=0.73930188 Z=0.57269530 -6: X=0.74959329 Y=0.76069812 Z=0.42730470 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.77021191 Y=0.02688117
Re: [Wien] an error from lapw1 I cannot get rid of (whatever I do !)
Dear Professor Marks you are totally right , now it seems to work. (sorry, I forgot to say that obviously I also tried different Rkmax values5.5,5.0,4.5,6.0, with Gmax always 24 , number of kpoints I tried: 1000, 1200, 1600, 2000)... I tried everything ... Thank you very much ! Fabiana VUB, Brussels 2013/9/13, Laurence Marks l-ma...@northwestern.edu: The most obvious thing to start is that the angles should be 90.0 exactly, and the translations at the bottom should be 0. (do x patchsymm). Without this there could be problems. Beyond that I don't see anything obvious. You have not said what RKMAX etc you are using, so I don't think we can suggest much more. N.B., I noticed that xx does not have a BVS for N-H. If someone would like to do the mini project of adding it that would be useful to others. On Fri, Sep 13, 2013 at 9:37 AM, Fabiana Da Pieve fabiana.dapi...@gmail.com wrote: Dear Wien2k developers and users now you will kill me because on this question there are already many things in the mailing list. I have tried everything possible for this compound (structure file below) and I yet I did not succeed to make the scf run properly. I get the error: Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -5.68200 I have tried to: reduce Rmt, change the number of k points, change the mixing factor, change the energy parameters everything that was suggested in the mailing list and other things that I found on the userguide. But there is no way ! I failed. The strange thing is that I am running many other similar compounds, and I never had any problems (really, they are very similar compounds). All suggestions are very much appreciated Thank you very much for your attention Fabiana Wien97 struct file generated by XCrySDen program P 20 NREL 14.886988 13.751427 23.899435 90.01 90.01 90.01 ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357 MULT= 4 ISPLIT= 8 -1: X=0.96745645 Y=0.36592221 Z=0.27822643 -1: X=0.53254355 Y=0.63407779 Z=0.77822643 -1: X=0.03254355 Y=0.86592221 Z=0.22177357 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.82401610 Y=0.34963726 Z=0.99052607 MULT= 4 ISPLIT= 8 -2: X=0.32401610 Y=0.15036274 Z=0.00947393 -2: X=0.17598390 Y=0.84963726 Z=0.50947393 -2: X=0.67598390 Y=0.65036274 Z=0.49052607 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.65523123 Y=0.98268849 Z=0.83813124 MULT= 4 ISPLIT= 8 -3: X=0.15523123 Y=0.51731151 Z=0.16186876 -3: X=0.34476877 Y=0.48268849 Z=0.66186876 -3: X=0.84476877 Y=0.01731151 Z=0.33813124 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142 MULT= 4 ISPLIT= 8 -4: X=0.13997780 Y=0.21440730 Z=0.15231858 -4: X=0.36002220 Y=0.78559270 Z=0.65231858 -4: X=0.86002220 Y=0.71440730 Z=0.34768142 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804 MULT= 4 ISPLIT= 8 -5: X=0.07914808 Y=0.36875731 Z=0.20288196 -5: X=0.42085192 Y=0.63124269 Z=0.70288196 -5: X=0.92085192 Y=0.86875731 Z=0.29711804 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470 MULT= 4 ISPLIT= 8 -6: X=0.25040671 Y=0.26069812 Z=0.07269530 -6: X=0.24959329 Y=0.73930188 Z=0.57269530 -6: X=0.74959329 Y=0.76069812 Z=0.42730470 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.77021191 Y=0.02688117 Z=0.92345027 MULT= 4 ISPLIT= 8 -7: X=0.27021191 Y=0.47311883 Z=0.07654973 -7: X=0.22978809 Y=0.52688117 Z=0.57654973 -7: X=0.72978809 Y=0.97311883 Z=0.42345027 C NPT= 781
Re: [Wien] an error from lapw1 I cannot get rid of (whatever I do !)
Also, RKMAX of 4.5 is huge with a Rmin of 0.6. Please search back in the mailing list to a discussion on what RKMAX to use a month or so ago. On Fri, Sep 13, 2013 at 11:00 AM, Laurence Marks l-ma...@northwestern.edu wrote: Glad my guess worked. Considering the size of your cell, 1000 is a very large number of k-points particularly if it is an insulator. On Fri, Sep 13, 2013 at 10:54 AM, Fabiana Da Pieve fabiana.dapi...@gmail.com wrote: Dear Professor Marks you are totally right , now it seems to work. (sorry, I forgot to say that obviously I also tried different Rkmax values5.5,5.0,4.5,6.0, with Gmax always 24 , number of kpoints I tried: 1000, 1200, 1600, 2000)... I tried everything ... Thank you very much ! Fabiana VUB, Brussels 2013/9/13, Laurence Marks l-ma...@northwestern.edu: The most obvious thing to start is that the angles should be 90.0 exactly, and the translations at the bottom should be 0. (do x patchsymm). Without this there could be problems. Beyond that I don't see anything obvious. You have not said what RKMAX etc you are using, so I don't think we can suggest much more. N.B., I noticed that xx does not have a BVS for N-H. If someone would like to do the mini project of adding it that would be useful to others. On Fri, Sep 13, 2013 at 9:37 AM, Fabiana Da Pieve fabiana.dapi...@gmail.com wrote: Dear Wien2k developers and users now you will kill me because on this question there are already many things in the mailing list. I have tried everything possible for this compound (structure file below) and I yet I did not succeed to make the scf run properly. I get the error: Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -5.68200 I have tried to: reduce Rmt, change the number of k points, change the mixing factor, change the energy parameters everything that was suggested in the mailing list and other things that I found on the userguide. But there is no way ! I failed. The strange thing is that I am running many other similar compounds, and I never had any problems (really, they are very similar compounds). All suggestions are very much appreciated Thank you very much for your attention Fabiana Wien97 struct file generated by XCrySDen program P 20 NREL 14.886988 13.751427 23.899435 90.01 90.01 90.01 ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357 MULT= 4 ISPLIT= 8 -1: X=0.96745645 Y=0.36592221 Z=0.27822643 -1: X=0.53254355 Y=0.63407779 Z=0.77822643 -1: X=0.03254355 Y=0.86592221 Z=0.22177357 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.82401610 Y=0.34963726 Z=0.99052607 MULT= 4 ISPLIT= 8 -2: X=0.32401610 Y=0.15036274 Z=0.00947393 -2: X=0.17598390 Y=0.84963726 Z=0.50947393 -2: X=0.67598390 Y=0.65036274 Z=0.49052607 O NPT= 781 R0=.00010 RMT= 1.2 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.65523123 Y=0.98268849 Z=0.83813124 MULT= 4 ISPLIT= 8 -3: X=0.15523123 Y=0.51731151 Z=0.16186876 -3: X=0.34476877 Y=0.48268849 Z=0.66186876 -3: X=0.84476877 Y=0.01731151 Z=0.33813124 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142 MULT= 4 ISPLIT= 8 -4: X=0.13997780 Y=0.21440730 Z=0.15231858 -4: X=0.36002220 Y=0.78559270 Z=0.65231858 -4: X=0.86002220 Y=0.71440730 Z=0.34768142 N NPT= 781 R0=.00010 RMT= 1.2 Z: 7.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804 MULT= 4 ISPLIT= 8 -5: X=0.07914808 Y=0.36875731 Z=0.20288196 -5: X=0.42085192 Y=0.63124269 Z=0.70288196 -5: X=0.92085192 Y=0.86875731 Z=0.29711804 C NPT= 781 R0=.00010 RMT= 1.0 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470 MULT= 4 ISPLIT= 8 -6: X=0.25040671 Y=0.26069812 Z=0.07269530 -6: X=0.24959329 Y=0.73930188 Z=0.57269530 -6: X=0.74959329 Y=0.76069812 Z=0.42730470 C NPT= 781
