Mmaps -d issue

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Dr. Axel,

I have my lat.in as:
2.5 2.5 4.0 90 90 120
1 0 0
0 1 0
0 0 1
0.333333333 0.666666667 0.250000000 Zn,Li,Co
0.666666667 0.333333333 0.750000000 Zn,Li,Co

and vasp.wrap as:

[INCAR]
PREC = high
ISPIN=2
NSW=40
ENCUT = 450
ISMEAR = 1
SIGMA = 0.1
IBRION = 2
USEPOT = PAWPBE
ISIF = 3
KPPRA = 1000
USEPOT = PAWPBE
DOSTATIC

Then I use the command:
mmaps -d &
[3] 32230

After several hours also it is written just:
Maps version 3.36
Not enough known energies to fit CE

in the file maps.log
and in the directory where I am testing (mmaps_test), it produces following files as:
mmaps_test1$ ls
atoms.out lat.in maps_is_running maps.log vasp.wrap

without any other output files or update, or error message.

So, I am not sure whether I am following correctly!
And how and where am I supposed to have/manage ezvasp.rc file during this if needed?

Any help/suggestion would be highly appreciated.

Best,
Abhiyan

2

Continuation with the above concern:

After I let maps -d & command for about a week also, the maps.log writes:

Maps version 3.36
Not enough known energies to fit CE

with just two more files: maps_is_running and atoms.out are written without any further outputs. What do I need to do to fix this problem?

Further, my .ezvasp.rc file looks as:

#!/bin/csh
#enter name of vasp executable here
set VASPCMD="/HOME/vasp-pinnacle"
#enter the directories containing the pseudopotentials here
set POTLDA="/usr/local/lib/pot_lda"
set POTGGA="/usr/local/lib/pot_gga"
set POTPAWLDA="/usr/local/lib/paw_lda"
set POTPAWGGA="/usr/local/lib/paw_gga"
set POTPAWPBE="/HOME/pseudos/PBE"

I want to know if I am using PAWPBE pseudo, I just need to set the path for this pseudo and comment/ignore other, is not it? And within the specified path (for instance: /HOME/pseudos/PBE), how should the files look? Here inside PBE dir, I have several directories (with atoms name) and then POTCAR files within each. And where do I need to have this .ezvasp.rc file to be?

Best,
Abhiyan

3

But are you running vasp in some way?
Do you have a job running something like

pollmach runstruct_vasp

or

pollmach runstruct_vasp mpirun

depending on how vasp needs to be called up on your system.

4

Dear Dr. Axel,

Thank you very much for your reply. I am simply following from the page 3 of "The Alloy Theoretic Automated Toolkit: A User Guide" arXiv version for running maps.
As I use both the commands, it gives:

$ pollmach runstruct_vasp mpirun
Cannot find command runstruct_vasp

In the working dir., I have following files:
$ ls
atoms.out lat.in maps_is_running maps.log vasp.wrap

So, how can it be fixed?

Best,
Abhiyan