ABINIT Discussion Forums

Dear All

are the LDA-TM potentials (http://www.abinit.org/downloads/psp-lin ... nks/lda_tm) are scalar relativisitic or non-relativistic potential?

Thanks

Dear All

are the LDA-TM potentials (http://www.abinit.org/downloads/psp-lin ... nks/lda_tm) are scalar relativisitic or non-relativistic potential?

Thanks

Dear developers,

I did a el-ph calculation , it goes well by follow the Al case in the tutorial, however, when I set up

ifltransport 1
ep_keepbands 1

. it tells

m_kptrank.F90:158:ERROR
max rank exceeded or < 1, ikpt, rank 1-2147483648

so what should I do to overcome this?

Thanks

Dear jbeuken;

Thanks very much for the information !

by the way, have you tested the large cell structures (like 50x50x50 angstrom)?

the XNORM error always appears in such conditions.

Thanks

Dear Developers I have checked the forum, the XNORM error is tough, normev.F90:85:BUG normev: Starting xnorm should be close to one (tol is tol6). However, for state number 8, xnorm= 1.012190E+00 It might be that your LAPACK library has not been correctly installed. Action : contact ABINIT group. I ...

Dear All I am compiling 7.0.5 The error is following: ../../src/53_ffts/lib53_ffts.a(fftw3_fourwf.o): In function `padded_fourwf_cplx': /home/xzhu/soft/abinit-7.0.5/src/53_ffts/fftw3_fourwf.F90:334: undefined reference to `iso_c_binding_mp_c_loc_' make[3]: *** [abinit] Error 1 make[3]: *** Waiting f...

Dear All, is there ant tools can help plot the band structure from EIG file?
Thanjs

Hi all,

I find the "optic" in version 6.4.2 can cause different results in the old version, including 6.0.4 and 6.2.3,

but i can't find any changes about "optic" in the release notes in version 6.4.2,

which version shall I use?

Thanks!

Dear all,
is there any tools to plot the workfunctions from the calculation?


Thanks!

Hi , I have problems when study a Cd atom on Graphene surface, it's never convergenced ETOT 1 -178.17821346940 -1.782E+02 3.305E-02 2.936E+03 9.338E-02 9.338E-02 ETOT 2 -178.78712582689 -6.089E-01 1.171E-02 1.501E+03 2.198E-01 1.566E-01 ETOT 3 -178.77660150119 1.052E-02 6.730E-03 8.969E+02 2.119E-01...