Search found 15 matches

by PhilippBa
Sat Mar 05, 2016 11:32 pm
Forum: Ground state
Topic: k-resolved PDOS [SOLVED]
Replies: 1
Views: 1578

Re: k-resolved PDOS [SOLVED]

pawfatbnd 1 was the answer!
by PhilippBa
Wed Mar 02, 2016 4:12 pm
Forum: Ground state
Topic: k-resolved PDOS [SOLVED]
Replies: 1
Views: 1578

k-resolved PDOS [SOLVED]

Dear all,

is there an easy way to calculate a k-point resolved PDOS in ABINIT?


Thanks and best regards,

Philipp
by PhilippBa
Tue Nov 10, 2015 10:50 am
Forum: Ground state
Topic: DMFT difference in Nb. of corr. elec. G_imp and G_loc
Replies: 2
Views: 1728

Re: DMFT difference in Nb. of corr. elec. G_imp and G_loc

Dear Mr. Amadon, I totally agree with you. For a lattice problem like SrVO3 the convergence is, of course, required to have G_imp = G_loc. I tested this with SrVO3 and it works fine. But for a non-lattice problem, like in my case (a single Co atom on a cupper surface), I would assume that the conver...
by PhilippBa
Mon Nov 09, 2015 9:53 am
Forum: Ground state
Topic: DMFT difference in Nb. of corr. elec. G_imp and G_loc
Replies: 2
Views: 1728

DMFT difference in Nb. of corr. elec. G_imp and G_loc

Dear all, I am using the DMFT implementation of ABINIT to solve the AIM with CT-HYB. I am interested in the total energy of my system and I am happy that ABINIT can calculate it for DMFT. However, I obtain a difference in the occupation between the impurity Greens function and the local Greens funct...
by PhilippBa
Thu Aug 06, 2015 6:33 pm
Forum: Ground state
Topic: Segmentation fault during DMFT/QMC
Replies: 0
Views: 1084

Segmentation fault during DMFT/QMC

Dear all, I am using the CT-QMC solver from the ABINIT DMFT implementation to investigate a single Cobalt atom on a copper surface. So far, the code runs fine for temperatures about ß=100ev^-1 or ß=130eV^-1, as long as I do not use too much time slices for the impurity Green function. At the moment ...
by PhilippBa
Fri Jun 12, 2015 3:11 pm
Forum: Ground state
Topic: Why opt_diag==2 in module qmc_prep_ctqmc.F90
Replies: 4
Views: 1896

Re: Why opt_diag==2 in module qmc_prep_ctqmc.F90

Thanks for response!


The exact inputs are given below! I used the PSP's from http://www.physics.rutgers.edu/gbrv/ , maybe that could be important to reproduce my results.

By the way: I am looking for a way to print the Hybridization function. Is there any possibility to do so in ABINIT?


Best regards,


Philipp
by PhilippBa
Thu Jun 11, 2015 10:01 am
Forum: Ground state
Topic: Number of Matsubara frequencies; some help needed
Replies: 2
Views: 1319

Re: Number of Matsubara frequencies; some help needed

Thanks to you! That helped a lot.


Best regards,

Philipp
by PhilippBa
Wed Jun 10, 2015 10:54 am
Forum: Ground state
Topic: Number of Matsubara frequencies; some help needed
Replies: 2
Views: 1319

Number of Matsubara frequencies; some help needed

Dear all, since I am dealing with a large system (91 atoms in supercell) some warning occurs during my DMFT run: == Compute Band Energy terms for DMFT Warning !:Differences between band energy from LDA occupations and LDA green function is: -0.882458 which is larger than 0.00001 Action: increase num...
by PhilippBa
Fri Jun 05, 2015 8:11 am
Forum: Ground state
Topic: Why opt_diag==2 in module qmc_prep_ctqmc.F90
Replies: 4
Views: 1896

Re: Why opt_diag==2 in module qmc_prep_ctqmc.F90

Dear Bernard, this is the occupation matrix i get after the projection: = Occupation matrix from KS occupations -------> For Correlated Atom 19 -- polarization spin component 1 0.49828 0.00000 0.00000 -0.00000 0.00000 0.00000 0.48910 0.00000 -0.00000 0.00000 0.00000 0.00000 0.55793 -0.00000 0.00000 ...
by PhilippBa
Wed Jun 03, 2015 2:31 pm
Forum: Ground state
Topic: Why opt_diag==2 in module qmc_prep_ctqmc.F90
Replies: 4
Views: 1896

Why opt_diag==2 in module qmc_prep_ctqmc.F90

Dear all, during some DMFT calculations (with CTQMC as impurity solver) i noticed that my occupation matrix is not diagonal after the CTQMC. After checking the output, we noticed that the density matrix is diagonalised before the QMC run (this is due to the flag "opt_diag=2" in qmc_prep_ct...
by PhilippBa
Fri May 29, 2015 5:31 pm
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2345

Re: Runtime error during LDA+DMFT [SOLVED]

Many thanks for your help and your suggestions!

The problem has been solved by using the same smearing in the LDA and DMFT calculation. I will also change my inputs according to your suggestions about the convergence.


Best regards,
Philipp
by PhilippBa
Fri May 29, 2015 11:45 am
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2345

Re: Runtime error during LDA+DMFT [SOLVED]

Thanks for the fast response! I will give you detailed information about the smallest calculation (19 atoms) that give the same error (I attached the two inputs that reproduces the warning). This is (for testing purposes) faster to handle than the large supercell =) Yes I do start with a LDA calcula...
by PhilippBa
Thu May 28, 2015 4:13 pm
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2345

Re: Runtime error during LDA+DMFT [SOLVED]

A new problem occurred and i hope it is ok if post it in this topic! The problem now is, that the difference between the LDA+U density matrix (input WFK) and the density matrix of the diagonalized wavefunction is too large. --- !WARNING message: | Differences between LDA+U density matrix from INPUT ...
by PhilippBa
Wed May 27, 2015 9:47 am
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2345

Re: Runtime error during LDA+DMFT [SOLVED]

Thanks a lot!
For first test's it worked by commenting out the if statement beginning at line 513.

Best regards,
by PhilippBa
Tue May 26, 2015 7:46 pm
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2345

Runtime error during LDA+DMFT [SOLVED]

Dear all, i got some serious trouble running LDA+DMFT. The system under investigation is a cobalt atom adsorbed on a copper(001) surface. The code runs properly through the first DMFT loop but ends with a runtime error at line 513 of file m_oper.F90 . I obtain the Gtau.dat and it looks quite well bu...