ABINIT Discussion Forums

There is a postdoctoral position in condensed matter theory and quantum dynamics in the group of Benjamin Fregoso at Kent State University (KSU), Physics Department. Applications are invited for this postdoctoral position, with areas of interest that include (but not limited to) [Nonlinear optical r...

Dear All, I just installed ABINIT 8.0.8 and run the automatic tests. Inspecting ' Test_suite/suite_report.html ', I find that 33 tests failed due to The diff analysis cannot be pursued: the leading characters differ Browsing the output file of a given failed test, I find the first line to be <host-n...

Dear All, I am running Abinit 7.10.5 with 'accesswf = 3' (ETSF NETCDF output) http://www.abinit.org/doc/helpfiles/for-v7.10/input_variables/vardev.html#accesswff If I do the run in parallel, then ABINIT writes one WFK.nc file for each processor, like _DS2_WFK_0-etsf.nc _DS2_WFK_1-etsf.nc _DS2_WFK_2-...

Dear all, For hexagonal lattices, the documentation of the keyword shiftk suggests nshiftk 1 shiftk 0.0 0.0 0.5 1) What's the advantage of doing shiftk (in general)? 2) Is there any reason to apply this shift for a 2D material, like graphene? (by shifting by 0.5 along b_3 we will miss the Dirac poin...

Besides what one of the developers might reply, I would **not** try the latest intel compiler. If you see this url http://dev.abinit.org/status/nightly-builds/abinit-8.0 it seems that the newest **intel** compiler where ABINIT is tested for production is intel 14. You can download an older compiler,...

Hi Seba, You can get the density associated with each band by doing a multi-dataset run, using ndataset <n> # as many datasets as (occupied bands * nspinor) charge # set such that you establish charge balance in your system occopt 0 # Set occ such that you turn off all but one band. # put as many co...

See the last paragraph of Section 9, First GW tutorial,
http://www.abinit.org/doc/helpfiles/for-v7.10/tutorial/lesson_gw1.html
"Finally, it is possible to calculate a full band plot of a system ..."

Cheers

Hi Kinsang, If you run configure from the command line, add: --with-dft-flavor="atompaw+bigdft+libxc+wannier90" --with-trio-flavor="netcdf+etsf_io" On the other hand, if you use the 'config.ac', then change the dashes by underscores, i.e. with_dft_flavor="atompaw+bigdft+libx...

Malek, If you look into the .files file for the first PAW tutorial less tests/tutorial/Input/tpaw1_1.files you will find tpaw1_1.in tpaw1_1.out tpaw1_1i tpaw1_1o tpaw1_1tmp ../../../Psps_for_tests/6c.pspnc #PAW: Replace the last line by the following ../../../Psps_for_tests/6c.lda.atompaw that is, i...

Hi Hocine,

The description of your problem is insufficient. Could you upload the .log file and describe how you tried to run it?
Cheers,
Temok

Dear Kinsang, I believe 'nprocs=24' is for testing purposes. You do not need to set 'nproc' in the input file but in the command line. As far as I know, you should just set the number of processors NP such that NP is a proper divisor of 'nkpt', the total number of k-points; see 'Number of computing ...

Dear All, Following ~/doc/build/config-examples/bb_xeon-intel14_buda.ac I am trying to compile ABINIT 7.10.5 with the intel suite composer_xe_2013_sp1.2.144 (ifort & icc 14.0). I find confusing that ABINIT's configure script takes the mpi wrappers associated to the gnu compilers instead of those...

. . . continued ... Finally I ran abinit, my input file [whch runs fine with HGH pseudos] # Crystalline GaAs # J.L.Martins pseudos w spin-orbit # Computation of the band structure. # First, a SCF density computation, then a non-SCF band structure calculation. ndtset 2 nspinor 2 prtvol 10 #Dataset 1 ...

Dear All, I got the following error --- !ERROR message: | BIG PROBLEM WITH THE SPIN ORBIT IN PSP5NL src_file: psp5in.F90 src_line: 430 ... when I tried to compute the SCF ground state of GaAs using [Spin-Orbit] pseudo potentials obtained with the J.L.Martins code (atom.exe) followed by the martins2a...

Dear All,

I wonder if any of the Troullier-Martins pseudo potentials listed here include Spin-Orbit Coupling
http://www.abinit.org/downloads/psp-lin ... potentials

or, even better, if I browse a pseudo potential file,
what kind of variable should I look at
in order to know if it includes Spin-Orbit Coupling ?

Thanks,
Temok

Hi Goodluck, I am also facing problems to output the AE_WFK when SCO is active. I am using ABINIT 7.6.2 In my case the files are produced, but seem corrupted; ABINIT reaches the usual final messages in the log file, but I get lots of error messages, which surprisingly don't stop the run. I posted fu...

I wish to add that the produced AE_WFK-etsf.nc file seems to be corrupted. Usually I browse ABINIT's etsf.nc files with ipython, using from scipy.io import netcdf f = netcdf.netcdf_file( 'case_DS2_AE_WFK-etsf.nc', 'r') but for this AE_WFK python gives: ValueError: mmap length is greater than file si...

Dear ABINIT Forum Members, [Dear Panel Admins, please let me know if I should move this post to the Ground State panel] For post-procesing purposes, I need to output the full wavefunction for a PAW run, including the spin orbit coupling, for a set of kpoints, i.e. pawprtwf 1 pawspnorb 1 kptopt 4 # O...

Dear Forum Members, I wonder if it is possible to produce a non-SCF WFK (bandstructure) file in ETSF-IO format for a PAW run. Running the usual DS1: ground state DENsity run DS2: nonSCF WFK with accesswff = 3 for both DS's fails with the following message: The support for the internal variables of P...

Dear members of the Abinit Forum, I have a question about the array on which the wavefunction coefficients are stored in the ETSF file format of the WFK. I understand that 1) Within ABINIT this coefficients are stored in the cg array; while within the ETSF WFK (NetCDF) file they are stored in the fi...

Dear Members of the Forum, As documented in the description of 'ecut', http://www.abinit.org/documentation/helpfiles/for-v7.6/input_variables/varbas.html#ecut or in ~/ABINIT/doc/theory/ELF/wf_elecden_kinden_elf.pdf [page 2] the number of planewaves can be different at different kpoints. I wonder if ...

Dear ABINIT Devs and Users, I am facing problems to do the convergence study and the structure relaxation for a supercell calculation of a system made of Tin atoms, where the lattice constant is about 9 Bohrs and the vacuum is about 30 Bohr. This problem occurs either if I use the new PAW_JTH atomic...

Hello, I got the same problem cchi0q0.F90:300:ERROR Bug in Gsph_FFT while testing the input file for graphene GW found at http://forum.abinit.org/viewtopic.php?f=11&t=1071&p=3462&hilit=inclvkb&sid=a15cf819fb2dd1a8192bfd5791f72cdb#p3462 I noticed that such input file runs fine on ABIN...

Dear Matteo, I am facing problems with memory resources for a GW calculation, precisely at the convergence of the screening. I have read your replies and suggestions at this regard on other posts, e.g. http://forum.abinit.org/viewtopic.php?f=11&t=742&p=2194&hilit=inclvkb#p2194 and I wond...

Dear ABINIT Developers and Users, ABINIT offers Hartree-Fock calculations withing the GW framework by setting gwcalctyp = 5, 15, or 25 http://www.abinit.org/documentation/helpfiles/for-v6.12/input_variables/vargw.html#gwcalctyp And a recipe for such a calculation is given almost at the end of http:/...