Re: [Wien] FW: Error in lapw1
I also saw no errors during the scf cycles (33 iterations) with your Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed the error that you are getting in version 13.1. On 4/25/2016 6:46 AM, Tarek Hammad wrote: Dear Prof. Lyudmila Dobysheva Thanks a lot for your kind reply Yes,the first structure file was the parent compound "without subistitution". I used wien2k 13_1 and Linux ubuntu 14.04 as operating system. In fact, the first file "with no subistitution" did not send error message but that file for si suistitution gave me the error I mentioned in my previous message. Herein, I attatch the two structure files and the cif file as well.Please, if you need more information tell me. once again thanks a lot for your help. Best regards yours sincerely Dr. Tarek Hammad Faculty of science Helwan University Egypt. > To: wien@zeus.theochem.tuwien.ac.at > From: lyuk...@mail.ru > Date: Mon, 25 Apr 2016 11:01:23 +0400 > Subject: Re: [Wien] FW: Error in lapw1 > > 23.04.2016 04:07, Tarek Hammad wrote: > > I am trying to perform spin polarized calculations for Er2Fe14Si3. I > > first of all get the structure file of the parent compound namely " > > Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 > > k-points and RKMAX of 7. > > However, I got this error: > > " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= > > 0 'SELECT' - E-bottom -0.10368 E-top -200.0 " !!. > > I have made one iteration without errors. Write us all information > necessary to reproduce the error. > > Does the first structure without silicon pass well? > > An advice to all who want to be answered: when you send files better do > it not in text of the letter: ATTACH them (struct files in particular). > > Best wishes > Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > -- ___ 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] FW: Error in lapw1
Dear Prof. Lyudmila Dobysheva Thanks a lot for your kind reply Yes,the first structure file was the parent compound "without subistitution". I used wien2k 13_1 and Linux ubuntu 14.04 as operating system. In fact, the first file "with no subistitution" did not send error message but that file for si suistitution gave me the error I mentioned in my previous message. Herein, I attatch the two structure files and the cif file as well.Please, if you need more information tell me. once again thanks a lot for your help. Best regards yours sincerely Dr. Tarek Hammad Faculty of science Helwan University Egypt. > To: wien@zeus.theochem.tuwien.ac.at > From: lyuk...@mail.ru > Date: Mon, 25 Apr 2016 11:01:23 +0400 > Subject: Re: [Wien] FW: Error in lapw1 > > 23.04.2016 04:07, Tarek Hammad wrote: > > I am trying to perform spin polarized calculations for Er2Fe14Si3. I > > first of all get the structure file of the parent compound namely " > > Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 > > k-points and RKMAX of 7. > > However, I got this error: > > " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= > > 0 'SELECT' - E-bottom -0.10368 E-top -200.0 " !!. > > I have made one iteration without errors. Write us all information > necessary to reproduce the error. > > Does the first structure without silicon pass well? > > An advice to all who want to be answered: when you send files better do > it not in text of the letter: ATTACH them (struct files in particular). > > Best wishes >Lyudmila Dobysheva > -- > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. > 426001 Izhevsk, ul.Kirova 132 > RUSSIA > -- > Tel.:7(3412) 432045(office), 722529(Fax) > E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) > lyuk...@gmail.com (home) > Skype: lyuka17 (home), lyuka18 (office) > http://ftiudm.ru/content/view/25/103/lang,english/ > -- > ___ > 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 Er2Fe17.struct Description: Binary data Er2Si3Fe14.struct Description: Binary data Er2Fe17.cif Description: Binary data ___ 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] FW: Error in lapw1
23.04.2016 04:07, Tarek Hammad wrote: I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of all get the structure file of the parent compound namely " Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 k-points and RKMAX of 7. However, I got this error: " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= 0 'SELECT' - E-bottom -0.10368 E-top -200.0 " !!. I have made one iteration without errors. Write us all information necessary to reproduce the error. Does the first structure without silicon pass well? An advice to all who want to be answered: when you send files better do it not in text of the letter: ATTACH them (struct files in particular). Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] FW: Error in lapw1
From: hammad_ta...@hotmail.com To: wien-boun...@zeus.theochem.tuwien.ac.at Subject: Error in lapw1 Date: Fri, 22 Apr 2016 23:58:14 + Dear all I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of all get the structure file of the parent compound namely " Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 k-points and RKMAX of 7. However, I got this error: " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= 0 'SELECT' - E-bottom -0.10368 E-top -200.0 " !!. I used the following structure file for the parent compound : blebleble H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc MODE OF CALC=RELA unit=bohr 15.956281 15.956281 15.623878 90.00 90.00120.00 ATOM -1: X=0.5000 Y=0. Z=0. MULT= 6 ISPLIT=15 -1: X=0.5000 Y=0.5000 Z=0.5000 -1: X=0. Y=0.5000 Z=0. -1: X=0.5000 Y=0. Z=0.5000 -1: X=0.5000 Y=0.5000 Z=0. -1: X=0. Y=0.5000 Z=0.5000 Fe NPT= 781 R0=.5 RMT= 2.0 Z: 26.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.3300 Y=0.9594 Z=0.2500 MULT=12 ISPLIT=15 -2: X=0.3706 Y=0.3300 Z=0.7500 -2: X=0.0406 Y=0.3706 Z=0.2500 -2: X=0.6700 Y=0.0406 Z=0.7500 -2: X=0.6294 Y=0.6700 Z=0.2500 -2: X=0.9594 Y=0.6294 Z=0.7500 -2: X=0.0406 Y=0.6700 Z=0.2500 -2: X=0.3706 Y=0.0406 Z=0.7500 -2: X=0.3300 Y=0.3706 Z=0.2500 -2: X=0.9594 Y=0.3300 Z=0.7500 -2: X=0.6294 Y=0.9594 Z=0.2500 -2: X=0.6700 Y=0.6294 Z=0.7500 Fe NPT= 781 R0=.5 RMT= 2.0 Z: 26.0 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. Y=0.6667 Z=0.1059 MULT= 4 ISPLIT=15 -3: X=0.6667 Y=0. Z=0.6059 -3: X=0. Y=0.6667 Z=0.3941 -3: X=0.6667 Y=0. Z=0.8941 Fe NPT= 781 R0=.5 RMT= 2.0 Z: 26.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.1651 Y=0.3302 Z=0.9836 MULT=12 ISPLIT=15 -4: X=0.8349 Y=0.1651 Z=0.4836 -4: X=0.6698 Y=0.8349 Z=0.9836 -4: X=0.8349 Y=0.6698 Z=0.4836 -4: X=0.1651 Y=0.8349 Z=0.9836 -4: X=0.3302 Y=0.1651 Z=0.4836 -4: X=0.6698 Y=0.8349 Z=0.5164 -4: X=0.8349 Y=0.6698 Z=0.0164 -4: X=0.1651 Y=0.8349 Z=0.5164 -4: X=0.3302 Y=0.1651 Z=0.0164 -4: X=0.1651 Y=0.3302 Z=0.5164 -4: X=0.8349 Y=0.1651 Z=0.0164 Fe NPT= 781 R0=.5 RMT= 2.0 Z: 26.0 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. Y=0.6667 Z=0.7500 MULT= 2 ISPLIT=15 -5: X=0.6667 Y=0. Z=0.2500 Er NPT= 781 R0=.1 RMT= 2.0 Z: 68.0 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. Y=0. Z=0.2500 MULT= 2 ISPLIT=15 -6: X=0. Y=0. Z=0.7500 Er NPT= 781 R0=.1 RMT= 2.0 Z: 68.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS and after substitution: blebleble H LATTICE,NONEQUIV.ATOMS: 6194_P63/mmc MODE OF CALC=RELA unit=bohr 15.956281 15.956281 15.623878 90.00 90.00120.00 ATOM -1: X=0.5000 Y=0. Z=0. MULT= 6 ISPLIT= 8 -1: X=0.5000 Y=0.5000 Z=0.5000 -1: X=0. Y=0.5000 Z=0.5000 -1: X=0. Y=0.5000 Z=0. -1: X=0.5000 Y=0. Z=0.5000 -1: X=0.5000 Y=0.5000 Z=0. Si NPT= 781 R0=0.0001 RMT=
