ABINIT Discussion Forums

martinspenke wrote:Okay then the bug must be removed by developers. The bug is due to FFT grid.
So any way if you wanna calculate the gap energy of your system, switch to an all electron code ELK, for instance.
http://elk.sourceforge.net/

Cheers

Thanks.

sheleon

martinspenke wrote:I tried your input files and got the same error.
I guess this is one of those compiler dependent errors.
So try to compile abinit with gfortran and rerun the calculation.
Let me know of it .

Bests

Unfortunately, changing compiler dos not make any difference.

martinspenke wrote:I think you miss the screening part in your input file if you wanna use gw feature !

Bests

Thanks for your reply.
Since it is a hybrid functional calculation, just part of the GW calculation, i don't thing there is something missing.

sheleon

these are input and log files

Dear all, I used abinit-7.6.2 to calculate the energy gap with hybrid functional. Everything went well in the test files(t41.in), however, when i changed the input file for my system which is a hexagnal structure the code would complain a bug like following: --- !BUG message: | iloop,igb,mgb= 2 77 7...

Dear users, When i perform the calculation of t42 in libxc, which is a test to test the implement of HSE06 functional, everything goes fine with the sequential run. However, when i run the job with mpirun -n nprocs, although the job can run without errors, the results goes very strange. I am wonderi...

Dear users, When i perform the calculation of t42 in libxc, which is a test to test the implement of HSE06 functional, everything goes fine with the sequential run. However, when i run the job with mpirun -n nprocs, although the job can run without errors, the results goes very strange. I am wonderi...

Hi rangel
Thanks for your reply.
Cheers




Sheleon

Dear users, i want to gengerate the wavefunctions and density files in the self-consistent GW calculation in order to see how the wavefuctions chagnes during the interion. i turn the parameter prtdos or prtwf on, however, only the wavefunctions of ground-state calcultion have been generated, no outp...

Dear developers, Between the line 331 and 340 in code sigma.F90, the code add these lines to test the hybrid functional HSE. However, the condition [Dtset%gwcalctyp>=200 .AND. Dtset%gwcalctyp <300] for the 'if' statement corresponding to the PBE0 hybrid functional, which result in the PBE0 hybrid fu...

Dear users, Recently, i used the hybrid functional as implemented in the latest version of abinit. In this post, i want to list some questions really confused me. 1) in my understanding, the standar GW calculation can be intepreted as E^{QP}=E^{KS}+Z*<i|{Sigma_x+Sigma_c}|i>-V_{xc}, For Sigma_x is th...

I see the new version of abinit is coming, so my confusion is solved naturely, Thank you for your attation.

Sheleon

Hi users， Since abinit-7.0.5 is support the hybrid functions in GW calculation, however , in the release note it said we should wait until abinit support the libxc-2.0. In the test of libxc, the corresponding test file named t41,t42 can run without any problem, and the output file is almost same wit...

Dear users,
Since in abinit-7.0.5, the HSE and B3LY hybrid functionals are availabe, i wondering if it is posible to plot the DOS of the hybrid functionals in GW calculations.
Any suggestions will be apprecitate.

Zhang

Dear Alain，
Thank you , i will have a try

Dear pouillon
Thank you for your reply,
i wonder whether the hse and b3lyp functions is available or not in abinit-7.0.5 , cause the t43 test of libxc works well with these two functions.

Dear users, i have some troubles during installtion V_sim with abinit-6.12.3. The procedure i used as following firstly, i compile abinit with --with-trio-flavor=none --enable-bindings prefix=DIR, the installtion works well. then, i compile V_sim with --with-openbabel --with-xsf --with-abinit=DIr --...

Dear users, i have some troubles during installtion V_sim with abinit-6.12.3. The procedure i used as following firstly, i compile abinit with --with-trio-flavor=none --enable-bindings prefix=DIR, the installtion works well. then, i compile V_sim with --with-openbabel --with-xsf --with-abinit=DIr --...

Dear users, i have some questions about the libxc plugin in abinit-7.0.5. 1 Is the version number of libxc on abinit's webpage (e.g. libxc-1.1.0.1 for abinit-7.0.5) equivalent to the libxc on the tddft's webpage (libxc-2.0.1 is the latest)? 2 In the tests of libxc, i found that the HSE06 and B3LYP h...

Igor L
Thank you for your advise, it helps a lot.

Cheers!

Sheleon

Dear jzwanzig Sry for my late reply, This is my abinit input file tnlo_2.in #Definition of lattice parameters #******************************** acell 6.7967288946E+00 6.7967288946E+00 2.9505878652E+01 Bohr rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -5.0000000000E-01 8.6602540378E-01 0....

Dear usrs, Recently, i am using abinit to calculate the nonliear optical coefficients of GaSe crystal. During the calculations, everything seems ok, however, when i check out the output of anaddb, some properties included nonlinear optical coeficients and piezoelectric constants are zero, which are ...

Dear users, I want to know how to obtain the Ranman scttering spectra using Abinit like following paper (J. Phys.: Condens. Matter 19 (2007)456202). raman.jpg i am wondering this spectra is plotted using the Oscillator strengths (giving below) in the ouput file of tnlo_5 and folding by the experimen...

Dear kengel I have finally fixed my problem of using symmtry builder. Then reason is i make a mistake for the input parameter 'shiftk'. Since the system i am calculating is hexagonal, i should use the 'shiftk 0.0 0.0 0.5' instead of 'shiftk 0.5 0.5 0.5' which i used previously. Thank you for your ki...

Dear kengel i am sry that give you the wrong messege about 'error' when using symmetry builder, the error is not about Natom, is about maybe some output array was overflowed. the error messeage is like 'forrtl: severe(66): output statement overflows record, unit -5, file Internal Formatted Write' i ...