[Wien] magnetization direction
For something like this you need do do non-collinear magnetism calculations (Wienncm). In collinear magnetism the direction of spin is not determined (without Spin-orbit) or has a fixed direction (with SO). Betreff: how to plot spin direction Von: محمد ارشد فرحان arshadfar...@gmail.com Datum: 29.03.2013 03:50 An: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Dear Wien2k Users/Developers, i'm trying to make contour plot for spin direction as shown in the attached figure from J. Phys.: Cond. Mater. 24, 175001 i think i would be needing all three components of spin magnetic moments for each k point (kx and ky) at a certain energy (and/or for a certain band ? ?) can you please guide me through the process ? Regards, -- M. Arshad Farhan Dept of Chemistry, Pohang Univ of Sci Tech Pohang, Republic of Korea Am 29.03.2013 11:02, schrieb wien-boun...@zeus.theochem.tuwien.ac.at: -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] (no subject)
It seems you have activated runsp_lapw in the optimize.job script, which is ok. But I do not understand why you have2 dstart calls and not 3 ??? And you have to find more info (error files ?) about the problem. Make sure, your steps between different volumes are not too large. Am 28.03.2013 23:07, schrieb Mourad Karima: Dear all I have done the optimization of antiferromagnetic calculation but Ifound the error ; please help me to resolve this problem Invalid null command. FORTRAN STOP DSTART ENDS 21.6u 0.0s 3:01.98 11.9% 0+0k 3264+15712io 14pf+0w Invalid null command. FORTRAN STOP DSTART ENDS 21.6u 0.0s 2:32.88 14.1% 0+0k 560+15712io 1pf+0w hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 2ETEST: 0 CTEST: 0 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 3ETEST: 0 CTEST: 0 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 4ETEST: 3.58839450 CTEST: .3203587 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 5ETEST: .21213800 CTEST: .1623899 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 6ETEST: .09977550 CTEST: .1544762 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 7ETEST: .02569750 CTEST: .0254993 hup: Command not found. Invalid null command. FORTRAN STOP LAPW0 END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP ORB END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW1 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPW2 END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP LAPWDM END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP CORE END Invalid null command. FORTRAN STOP MIXER END in cycle 8ETEST: .01387550 CTEST: .0188288 hup: Command not found.
[Wien] (no subject)
Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well but in the band struct x irrep i have this error : trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w So how to result this error please Cordially mouna mesbahi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] AIX PBE(?) error
Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that the read file is TiC.energy. Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong? 200.3198.43117200.42221 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 0.3 -1.56883 0.42221999.0 -3.29057 0.3997.0999.0999.0999.0999.0999.0 199.22000200.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 -0.78000 0.3999.0999.0 0.3997.0999.0999.0999.0999.0999.0999.0 0.E+00 0.E+00 0.E+00 1 155 0 1.0 1.E-01 1.E-01-1.E-01 2 146 0 8.0 2.E-01 2.E-01-2.E-01 3 147 0 8.0 3.E-01 3.E-01-3.E-01 4 144 0 8.0 4.E-01 4.E-01-4.E-01 5 141 0 8.0 5.E-01 5.E-01-5.E-01 6 138 0 4.0 2.E-01 0.E+00 0.E+00 7 143 0 6.0 3.E-01 1.E-01-1.E-01 8 149 0 24.0 4.E-01 2.E-01-2.E-01 9 150 0 24.0 5.E-01 3.E-01-3.E-0110 146 0 24.0 6.E-01 4.E-01-4.E-0111 145 0 24.0 7.E-01 5.E-01-5.E-0112 144 0 24.0 8.E-01 6.E-01-6.E-0113 147 0 24.0 9.E-01 7.E-01-7.E-0114 149 0 24.0 1.E+00 8.E-01-8.E-0115 145 0 12.0 4.E-01 0.E+00 0.E+0016 147 0 6.0 5.E-01 1.E-01-1.E-0117 146 0 24.0 6.E-01 2.E-01-2.E-0118 142 0 24.0 7.E-01 3.E-01-3.E-0119 141 0 24.0 8.E-01 4.E-01-4.E-0120 143 0 24.0 9.E-01 5.E-01-5.E-0121 147 0 24.0 1.E+00 6.E-01-6.E-0122 149 0 12.0 6.E-01 0.E+00 0.E+0023 147 0 6.0 7.E-01 1.E-01-1.E-0124 144 0 24.0 8.E-01 2.E-01-2.E-0125 142 0 24.0 etc... It is interesting to note that when I run the same case with LSDA, it works. Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears: fermi_tmp_.F, line 516: 1525-001 The READ statement on the file 12_NiO.energyup cannot be completed because the end of the file was reached. The program will stop. Thanks, Oliver ___ Wien mailing list
Re: [Wien] trsym:cannot find class
Is the spacegroup for your structure nonsymmorphic? If so, refer to the link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html On 3/29/2013 5:54 AM, Mouna Mesbahi wrote: Hello ; I have a calculation with mbj potential of II-- (VI)2 dichalcogenides all steps ends well but in the band struct x irrep i have this error : *trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w* So how to result this error please Cordially mouna mesbahi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] AIX error in lapw2
Hello Wien2k users, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that the read file is TiC.energy. Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong? 200.3198.43117200.42221 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 0.3 -1.56883 0.42221999.0 -3.29057 0.3997.0999.0999.0999.0999.0999.0 199.22000200.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 -0.78000 0.3999.0999.0 0.3997.0999.0999.0999.0999.0999.0999.0 0.E+00 0.E+00 0.E+00 1 155 0 1.0 1.E-01 1.E-01-1.E-01 2 146 0 8.0 2.E-01 2.E-01-2.E-01 3 147 0 8.0 3.E-01 3.E-01-3.E-01 4 144 0 8.0 4.E-01 4.E-01-4.E-01 5 141 0 8.0 5.E-01 5.E-01-5.E-01 6 138 0 4.0 2.E-01 0.E+00 0.E+00 7 143 0 6.0 3.E-01 1.E-01-1.E-01 8 149 0 24.0 4.E-01 2.E-01-2.E-01 9 150 0 24.0 5.E-01 3.E-01-3.E-0110 146 0 24.0 6.E-01 4.E-01-4.E-0111 145 0 24.0 7.E-01 5.E-01-5.E-0112 144 0 24.0 8.E-01 6.E-01-6.E-0113 147 0 24.0 9.E-01 7.E-01-7.E-0114 149 0 24.0 1.E+00 8.E-01-8.E-0115 145 0 12.0 4.E-01 0.E+00 0.E+0016 147 0 6.0 5.E-01 1.E-01-1.E-0117 146 0 24.0 6.E-01 2.E-01-2.E-0118 142 0 24.0 7.E-01 3.E-01-3.E-0119 141 0 24.0 8.E-01 4.E-01-4.E-0120 143 0 24.0 9.E-01 5.E-01-5.E-0121 147 0 24.0 1.E+00 6.E-01-6.E-0122 149 0 12.0 6.E-01 0.E+00 0.E+0023 147 0 6.0 7.E-01 1.E-01-1.E-0124 144 0 24.0 8.E-01 2.E-01-2.E-0125 142 0 24.0 etc... It is interesting to note that when I run the same case with LSDA, it works. Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears: fermi_tmp_.F, line 516: 1525-001 The READ statement on the file 12_NiO.energyup cannot be completed because the end of the file was reached. The program will stop. Thanks, Oliver ___ Wien mailing list
Re: [Wien] AIX PBE(?) error
The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that the read file is TiC.energy. Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong? 200.3198.43117200.42221 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0 0.3 -1.56883 0.42221999.0 -3.29057 0.3997.0999.0999.**0999.0999.0999.**0 199.22000200.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.3 0.0
Re: [Wien] AIX PBE(?) error
Seems to be a problem in lapw0 and the interstital XC-potential. Could be due to the FFT-routines (but LDA works ??), otherwise it seems that the gradients are not calculated properly. Are you using -DFFTW2 or 3 or the default fftpack routines ? Probably one has to put some printing-debug statements into xcpot3 or vxclm2 or pwxad4/5.f Am 29.03.2013 20:39, schrieb Oliver Albertini: The case.vsp file looks similar for both (similar magnitudes). The PBE case.output0 file has a lot of NaN: SELECTED FOURIERCOEFF. OF V-XC 0 0 0 NaNQ0.0E+00NaNQ0.0E+00 0 0 1 NaNQ NaNQNaNQ NaNQ 0 0 2 NaNQ NaNQNaNQ NaNQ 0 0 3 NaNQ NaNQNaNQ NaNQ 0 0 4 NaNQ NaNQNaNQ NaNQ 0 0 5 NaNQ NaNQNaNQ NaNQ 0 0 6 NaNQ NaNQNaNQ NaNQ 0 0 7 NaNQ NaNQNaNQ NaNQ 0 0 8 NaNQ NaNQNaNQ NaNQ 0 0 9 NaNQ NaNQNaNQ NaNQ 0 0 10 NaNQ NaNQNaNQ NaNQ 0 0 11 NaNQ NaNQNaNQ NaNQ 0 0 12 NaNQ NaNQNaNQ NaNQ 0 0 13 NaNQ NaNQNaNQ NaNQ 0 0 14 NaNQ NaNQNaNQ NaNQ 0 0 15 NaNQ NaNQNaNQ NaNQ 0 0 16 NaNQ NaNQNaNQ NaNQ 0 0 17 NaNQ NaNQNaNQ NaNQ 0 0 18 NaNQ NaNQNaNQ NaNQ 0 0 19 NaNQ NaNQNaNQ NaNQ 0 0 20 NaNQ NaNQNaNQ NaNQ 0 0 21 NaNQ NaNQNaNQ NaNQ 0 0 22 NaNQ NaNQNaNQ NaNQ 0 0 23 NaNQ NaNQNaNQ NaNQ 0 0 24 NaNQ NaNQNaNQ NaNQ The case.output1 files again seem similar, but for PBE, it has NaN under WARPING= On Fri, Mar 29, 2013 at 12:12 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: If LDA works, but PBE does not, the problem must be in lapw0. Compare case.output0 (and case.vsp) after twox lapw0 runs, one with LDA, the other with PBE. The files must be similar, but I expect some severe differences, since you seem to get no eigenvalues in case.output1 (again compare these file in an lda-gga calculation.) Am 29.03.2013 18:14, schrieb Oliver Albertini: Hello, After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. # run_lapw hup: Command not found. STOP LAPW0 END STOP LAPW1 END fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value 2147483647 tel:2147483647. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place. fermi_tmp_.F, line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place. stop error I determined that
[Wien] metal supercell band folding dielectric function
Dear all, I am calculating the interband dielectric function of Au with low concentration of Cd dopant (say 1/32 atom concentration). Very strikingly in low energy ( 1eV) range, there appears a high peak (~a few hundred). However for FCC pure gold, the interband dielectric function is very small (around zero) below 1eV. So my question is physically why the dielectric function changes this dramatically? I did the band structure calculation. I found within small energy range (1eV) of Fermi energy for the doped system, there are some extra bands. I began to realize it is this small energy difference of the bands above Fermi energy that causes the high peak of dielectric function. These extra bands may be from doped Cd and also may be from the band-folding of host Au in the supercell calculation. The contribution from supercell itself to the dielectric peak seems not to make sense physically. For if band-folding can affect the value of dielectric function, then even for pure FCC Au we may get significantly different dielectric functions by choosing unit cell of different size (say 1x1x1, 4x4x4 times primary cell ) Could anyone give some comment to understand this? Thank you a lot, Wenmei ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
