Search found 8 matches

by ucsdmavrl
Sun Jan 15, 2017 5:54 am
Forum: Ground state
Topic: values more than 264 columns
Replies: 1
Views: 1930

values more than 264 columns

Dear ABINIT developers and users, I have the following problems when running band structure calculations with ABINIT8.08b. --- !ERROR src_file: instrng.F90 src_line: 172 mpi_rank: 0 message: | It is observed in the input file: band.in line number 204, that more than 264 columns are used. This is not...
by ucsdmavrl
Fri Jan 13, 2017 5:46 pm
Forum: Ground state
Topic: confused about the parameter of "getden" [SOLVED]
Replies: 2
Views: 3118

Re: confused about the parameter of "getden" [SOLVED]

Dear Ben, I don't know about the abipy error but for the getden it just refers to which dataset you want to read the density file (_DEN). If it is equal to -1 then it will read the DEN file from the previous dataset calculation, if it is -2, from the 2nd previous dataset, etc. If you put positive v...
by ucsdmavrl
Fri Jan 13, 2017 1:14 am
Forum: Ground state
Topic: confused about the parameter of "getden" [SOLVED]
Replies: 2
Views: 3118

confused about the parameter of "getden" [SOLVED]

Dear ABINIT developers and users, I am quite confused about the flag of "getden", though I have gone over the ABINIT doc for this parameter many times. I do not understand the difference between positive (say, 1) and -1. In particular, what is the purpose to use a positive getden? Could yo...
by ucsdmavrl
Tue Dec 13, 2016 8:58 am
Forum: Ground state
Topic: how to constrain magnetization in ABINIT? [SOLVED]
Replies: 2
Views: 3621

how to constrain magnetization in ABINIT? [SOLVED]

Dear ABINIT developers and users, I am wondering how I can successfully constrain the magnetization for a specific atom in a system. I searched the posts in the forum.(http://forum.abinit.org/viewtopic.php?f=9&t=3337&p=10222&hilit=magconon#p10222) It is said that we can play with the par...
by ucsdmavrl
Sat Nov 26, 2016 3:05 am
Forum: Ground state
Topic: ERROR message: | abi_xpotrf, info=7 [SOLVED]
Replies: 1
Views: 3836

ERROR message: | abi_xpotrf, info=7 [SOLVED]

Dear ABINIT developers, I meet the following error message when doing structure relaxation. ------------------------------------ --- !ERROR message: | abi_xpotrf, info=7 src_file: abi_xorthonormalize.f90 src_line: 106 ... ------------------------------------- I googled this error but still have no i...
by ucsdmavrl
Tue Nov 15, 2016 7:54 pm
Forum: Ground state
Topic: How do calc magnetization of each orbital for atoms? [SOLVED]
Replies: 2
Views: 3286

Re: How do calc magnetization of each orbital for atoms? [SOLVED]

Hi Eric,

This is exactly what I want. Great thanks for your kind help.

Best,
Ben
by ucsdmavrl
Tue Nov 15, 2016 6:55 am
Forum: Ground state
Topic: How do calc magnetization of each orbital for atoms? [SOLVED]
Replies: 2
Views: 3286

How do calc magnetization of each orbital for atoms? [SOLVED]

Dear Abinit developers and users, I am wondering if there is a param in ABINIT governing the printing of magnetization of each orbital for atoms for a chemical system. For example, for SrFeO3, I would like to know the magnetization is from Fe 3d state, not the s/p orbitals of Fe and s/p orbitals of ...
by ucsdmavrl
Sun Nov 13, 2016 1:50 am
Forum: Link to other codes
Topic: pawpsp_calc Max. radius for Vloc is too large
Replies: 1
Views: 2948

Re: pawpsp_calc Max. radius for Vloc is too large

Hi there,

I also meet this issue. Did you solve this problem?

Thanks

Ben