as far as I know the lambda should equal integer vaule of alpha2F, that is "int alpha2F"but in my case the lambda always larger than int alpha2F,and another questions is; I donnot know how to choose the "degaussq" in the input file of lambda.x degaussq (THz):is gaussian smearing for sum over q.
2011/3/29, Wei Zhou <zdw2000 at gmail.com>: > first thank you for you reply. > I calculate the lambla from the electron-phonon calculation similiar > with the example 07, the lambda in fact should equal the int alpha2F, > but in my case, it doesnot equal at tall, the lambda always large than > int alpha2F > the input file for lambla is as following > #!/bin/sh > cat > lambda.in <<EOF > 4.49 0.05000 1 > 24 > 0.0000000 0.0000000 0.0000000 0.0102041 > 0.0000000 0.0000000 0.1580773 0.0204082 > 0.0000000 0.0000000 -0.3161547 0.0102041 > 0.0000000 0.1649572 0.0000000 0.0612245 > 0.0000000 0.1649572 0.1580773 0.1224490 > 0.0000000 0.1649572 -0.3161547 0.0612245 > 0.0000000 0.3299144 0.0000000 0.0612245 > 0.0000000 0.3299144 0.1580773 0.1224490 > 0.0000000 0.3299144 -0.3161547 0.0612245 > 0.0000000 0.4948717 0.0000000 0.0612245 > 0.0000000 0.4948717 0.1580773 0.1224490 > 0.0000000 0.4948717 -0.3161547 0.0612245 > 0.1428571 0.2474358 0.0000000 0.0612245 > 0.1428571 0.2474358 0.1580773 0.1224490 > 0.1428571 0.2474358 -0.3161547 0.0612245 > 0.1428571 0.4123930 0.0000000 0.1224490 > 0.1428571 0.4123930 0.1580773 0.2448980 > 0.1428571 0.4123930 -0.3161547 0.1224490 > 0.1428571 0.5773503 0.0000000 0.0612245 > 0.1428571 0.5773503 0.1580773 0.1224490 > 0.1428571 0.5773503 -0.3161547 0.0612245 > 0.2857143 0.4948717 0.0000000 0.0612245 > 0.2857143 0.4948717 0.1580773 0.1224490 > 0.2857143 0.4948717 -0.3161547 0.0612245 > elph_1 > elph_2 > elph_3 > elph_4 > elph_5 > elph_6 > elph_7 > elph_8 > elph_9 > elph_10 > elph_11 > elph_12 > elph_13 > elph_14 > elph_15 > elph_16 > elph_17 > elph_18 > elph_19 > elph_20 > elph_21 > elph_22 > elph_23 > elph_24 > EOF > ./lambda.x < lambda.in > lambda.out > > > 2011/3/29, Eyvaz Isaev <eyvaz_isaev at yahoo.com>: >> Hi, >> >> Have you tried matdyn.x to calculate \lambda? >> >> Can you please send me your input file for lambda.x? >> >>> but if I increase the degauss larger than 1 >> >> In my experience, degauss up to 0.1 is sufficient to get converged >> \lambda. >> So, >> there is no need for such kind HUGE degauss. >> >> Bests, >> Eyvaz. >> >> >> ------------------------------------------------------------------- >> Prof. Eyvaz Isaev, >> Department of Physics, Chemistry, and Biology (IFM), Linkoping >> University, >> Sweden >> >> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >> Russia, >> >> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com >> >> >> >> ----- Original Message ---- >> From: Wei Zhou <zdw2000 at gmail.com> >> To: PWSCF Forum <pw_forum at pwscf.org> >> Sent: Tue, March 29, 2011 1:14:22 AM >> Subject: [Pw_forum] about the lambda and the int alpha2F >> >> dear users >> I want to calculate the elelectron-phonon coupling, but I found the >> lambda is always larger then int alpha2F, but if I increase the >> degauss larger than 1, then the lambda can equal the int alpha2F, but >> the degauss should be little than 1, so I fell puzzle, is there >> something wrong with me ? >> -- # degauss lambda int alpha2F <log w> N(Ef) >> 0.010 0.832693 0.648345 122.705 8.265196 >> 0.020 0.829206 0.674542 123.132 8.626953 >> 0.030 0.934942 0.748056 124.828 10.124415 >> 0.040 0.992269 0.788636 125.307 10.954579 >> 0.050 1.011396 0.801566 125.525 11.343069 >> 0.060 1.023042 0.810451 125.690 11.551418 >> 0.070 1.035084 0.820935 125.782 11.696555 >> 0.080 1.047341 0.832322 125.801 11.819719 >> 0.090 1.058079 0.842801 125.773 11.931143 >> 0.100 1.066089 0.851119 125.728 12.031502 >> >> any help will be apprecialted >> ZhouDawei >> JiLin Universiyt ,ChangChun ,China >> zdw2000 at gmail.com >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > -- > ZhouDawei > JiLin Universiyt ,ChangChun ,China > zdw2000 at gmail.com > -- ZhouDawei JiLin Universiyt ,ChangChun ,China zdw2000 at gmail.com
