Hello nimblepanda
convergence acelll kpt and other is same way with ecut. same syntax with ecut.
it mean u need to change variable same like ecut. ex acell: 2 2 2 acell+ 1 1 1
is that work?
Search found 10 matches
- Mon Oct 30, 2017 7:53 am
- Forum: Ground state
- Topic: How to converge acell, kpt, and vacuum for NbSe2 Monolayer?
- Replies: 2
- Views: 2662
- Mon Oct 30, 2017 7:49 am
- Forum: Ground state
- Topic: Abinit tutorial issues - convergence
- Replies: 1
- Views: 1713
Re: Abinit tutorial issues - convergence
can u post the input files log files and x.files
- Mon Oct 30, 2017 7:47 am
- Forum: Ground state
- Topic: typat has too many columns
- Replies: 1
- Views: 1598
Re: typat has too many columns
Helo mmaeda
i think typat can be sort with this syntac:
examplet typat 1 1 1 1 1 1 1 1 1 1 . we can sort it with 10*1.
try it is that work or not. u need post if u can.
i think typat can be sort with this syntac:
examplet typat 1 1 1 1 1 1 1 1 1 1 . we can sort it with 10*1.
try it is that work or not. u need post if u can.
- Mon Oct 30, 2017 7:42 am
- Forum: Ground state
- Topic: PDOS calculation [SOLVED]
- Replies: 4
- Views: 4481
Re: PDOS calculation [SOLVED]
Hello again,
i am not change the acell number, but now working. i think if we input acell number except bohr number , abinit will automatically exchange it to bohr.
it work for now and my task complete and i can get another research.
Thanks for your help.
i am not change the acell number, but now working. i think if we input acell number except bohr number , abinit will automatically exchange it to bohr.
it work for now and my task complete and i can get another research.
Thanks for your help.
- Sun Oct 29, 2017 11:26 am
- Forum: Ground state
- Topic: PDOS calculation [SOLVED]
- Replies: 4
- Views: 4481
Re: PDOS calculation [SOLVED]
Hello Npike
Thanks for your reply
That solve my problem, actually i don't get what parameter must be changed. but for now that's things solve my problem. But usually the abinit recognizes fractions that are automatically changed in decimal form. But for now that's things solve my problem.
Thanks for your reply
That solve my problem, actually i don't get what parameter must be changed. but for now that's things solve my problem. But usually the abinit recognizes fractions that are automatically changed in decimal form. But for now that's things solve my problem.
- Thu Oct 19, 2017 8:53 am
- Forum: Ground state
- Topic: PDOS calculation [SOLVED]
- Replies: 4
- Views: 4481
PDOS calculation [SOLVED]
Dear Abinit user iam confusing with my input file which always had failed. can some want correct it for me ? This my input file: #struktur silicene #test DOS menggunakan metode tetrahedron ndtset 2 #dataset 1 : SCF calculation ngkpt1 2 2 2 toldfe1 1.0d-10 prtden1 1 #dataset 2 : DOS calculation iscf2...
- Thu Oct 19, 2017 8:49 am
- Forum: Ground state
- Topic: How to prepare input file
- Replies: 1
- Views: 1723
- Tue Jun 13, 2017 5:59 am
- Forum: Ground state
- Topic: Out of memory problem
- Replies: 0
- Views: 1734
Out of memory problem
Hi guys, I am newbie here I have problem with my work, i failed compiling abinit toptic_1 with this input files: #First dataset : SC run with kpoints in the IBZ iscf1 3 nband1 32 nstep1 25 kptopt1 1 nbdbuf1 0 prtden1 1 getden1 0 getwfk1 0 ! Usual file handling data #Second dataset : NSC run with lar...
- Mon Jun 12, 2017 6:33 am
- Forum: Ground state
- Topic: Out of Memory
- Replies: 0
- Views: 1503
Out of Memory
Hi guys, I am newbie here I have problem with my work, i failed compiling abinit toptic_1 with this input files: #First dataset : SC run with kpoints in the IBZ iscf1 3 nband1 32 nstep1 25 kptopt1 1 nbdbuf1 0 prtden1 1 getden1 0 getwfk1 0 ! Usual file handling data #Second dataset : NSC run with lar...
- Fri Jun 09, 2017 11:00 am
- Forum: Ground state
- Topic: How to calculate optical absorption and conductivity
- Replies: 0
- Views: 1599
How to calculate optical absorption and conductivity
Hi, I am newbie using abinit i need help to calculate optical conductivity and absorption: my abinit input file : ndtset 6 #First dataset : SC run with kpoints in the IBZ iscf1 3 nband1 32 nstep1 25 kptopt1 1 nbdbuf1 0 prtden1 1 getden1 0 getwfk1 0 ! Usual file handling data #Second dataset : NSC ru...