Re: [Wien] Value of relaxation time in Boltztrap code
The merit of Boltztrap is that it can get the thermopower without the relaxation time (tau) [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05038.html], but this is under the assumption that tau acts as an 'arbitrary' constant [http://arxiv.org/abs/cond-mat/0602203v1]. The code can also give the electrical conductivity per relaxation time (sigma/tau). However, if a calculated electrical conductivity (sigma) is wanted, then an experimental tau or calculated tau is needed [https://sites.google.com/site/cta4rbk/home/tips4vasp]. It is believed that the experimental tau is more commonly used. It seems that the latest version, Boltztrap V1.2.3, might be able to estimate tau given the right input. In the Boltztrap package (BoltzTraP_V1.2.3.tar.bz2) [http://www.icams.de/content/departments/ams/madsen/boltztrap.html], the following line can be seen in Table 1.1 of doc/UserGuide.pdf: 0 0 0 0 0 tau-model. Not documented In the code (src/boseintegrals.F90), it appears that 'tau' might be the variable 'lifetime' in Boltztrap. It can be determined from the documented code (src/m_input.F90) that the description of the parameters for the Table 1.1 line should be: 1 0 0 0 -1 #tau-model: tauref tauexp taurefen tempexp taureftemp As seen in the line above, the default values if the line is not given in case.intrans is: tauref = 1 tauexp = 0 taurefen = 0 tempexp = 0 = This value is not currently initialized with the other parameters, so it might be uninitialized if the compiler does not set it 0. taureftemp = -1 From the equation in the article Okuda et al. PRB 63 113104 (2001), it can be seen that tau can be calculated if tauref, the energy (ene), and tauexp are known. tauref is the reference lifetime tau0 (femtoseconds) [src/fermiintegrals.F90] = Not sure why tauref in src/boseintegrals.F90 uses picoseconds tauexp is the scattering parameter r (unitless) = For r values, see Durczewski et al. PRB 61 5303 (2000) taurefen is the reference energy (Ry), e.g. Fermi level, at which tauref is given tempexp is the exponent for the temperature dependence (unitless) = see Table 1 of Asen-Palmer et al. PRB 56 9431 (1997) -4 - isotope effects phonon -3 or -4 - normal phonon taureftemp is the reference temperature (K) for the given tauref On 12/17/2013 4:10 AM, sonusha...@iitmandi.ac.in wrote: Dear all I want to know the value relaxation time #964;, which is used as a constant in the Boltztrap code. Thanking you Dr. Sonu Sharma IIT Mandi (H.P.) India. ___ 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] error in lapw2
Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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] error in lapw2
The error is telling you that something is mostly likely wrong with your q.energy file. More specifically, if I remember correctly, you are using gfortran. What I can tell you is that the error Fortran runtime error: Bad real number in item 0 of list input usually happens if a character is read when it should have been a real number. In case.energy, there are lines like: 1 -3.42926916127842 2 -3.42926916127841 ... The line 60 in the error message indicates that it is reading the second column containing the eigenvalues [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09668.html]. So there is most likely a problem with one of the eigenvalues. Do you see any strange characters in q.energy instead of a real number? On 12/18/2013 9:31 AM, berber mo wrote: Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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] error in lapw2
Please repeat the calculations, but use the original case.in2c file (maybe you made an error during editing this file). Then do: x kgen (2) x lapw1(you don't need -c, this is done automatically) x lapw2 -fermi(do NOT edit case.in2c before) On 12/18/2013 05:31 PM, berber mo wrote: Dear all users. I install the latest version of WIEN2k (13.1) I try to calculate the optic properties : 1-x kgen (with 2) 2-x lapw1 -c 3-change fermi in place tot (case.in2c) 4-x lapw2 -c -fermi and I get this error At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy') Fortran runtime error: Bad real number in item 0 of list input 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w error: command /home/berber/wien/lapw2c lapw2.def failed I waiting for your help best regards ___ 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
