ABINIT Discussion Forums

Hi ,
Because of power failure, the program is killed before the end of the calculation. I want to continue to the results before, how should I do ?
Thanks~





Paul

Dear Jonathan,
I have known the reason because of the periodic boundary condition. And the atoms which is far away from the others are the next supercell surface.
Thank you for your recent help~


Paul

Dear Jonathan,
I modify the .in file as what you say, and the result is much better now, however the surface atoms is also 14 angstrom far away from the second layer.
I think it is unreasonable either. What's your opinion on this?




Paul

Dear Jonathan, I am so sorry that I have to touble you again. I take your advice to set the ixc 11, adopt the GGA-PBE functional and the GGA FHI pseudo potentials, but in the every step of TIM_DEN calculation it can converge well, however, the whole TIM_DEN doesnot converge until it reaches 200 step...

Dear David,
Thank you very much, and I will take your advice to fix the intern layers.

Regards.

Dear David, Firstly, you are right, the positions of atoms are in reduced coordinates and it is my mistake. And I have modified it to xangst . For the second error, I use 5 layers as a surface instead of the previous 3 layers. And the system is symmetric still. If I want to relax the surface atoms a...

Dear Jonathan,
Thanks a lot for your advice, and I am testing it using the GGA-PBE functional.
I am waiting the result and it looks like well until now. Thanks again, and your
advice solves the problem bothering me several days.


Paul

Dear David, I upload the .out and the log files , it has run for 2 days and doesnot complete still, I hope for your help deeply. In addition, because it needs too long time and it doesnot converge, I want to use the PAW pseudopotentials instead of the Norm-conserving pseudopotentials, but it aslo ha...

Hi, I want to optimize the supercell organization and only relax the surface atoms. But it has a error, and this is my .in file : occopt 4 tsmear 0.04 acell 4.0345 4.0345 18.0345 Angstrom angdeg 90.0000 90.0000 90.0000 ntypat 3 znucl 56 22 8 natom 7 typat 1 1 2 3 3 3 3 xcart 0 0 0 0 0 0.2237 0.5 0.5...

Dear David,
The log file is just about 100 Kb, and it is forbidden to upload it either. Can I have your email to ask for your advice in private?
My email is gechaoyi@tju.edu.cn, also you can give me a mail, then I pass the files to you. Thanks ~

Dear Jonathan,
I want to upload the log file, but it notices The extension is not allowed
why is it ?

Hi jmb,
I certainly do not forget the input file. I just did not write it out here.
mpirun -n 24 -hostfile hostlist abinit < files >& log &
I run this commend, but it doesnot work.
Thanks...

Hi, I want to optimize the supercell organization and only relax the surface atoms. But it has a error, and this is my .in file : occopt 4 tsmear 0.04 acell 4.0345 4.0345 18.0345 Angstrom angdeg 90.0000 90.0000 90.0000 ntypat 3 znucl 56 22 8 natom 7 typat 1 1 2 3 3 3 3 xcart 0 0 0 0 0 0.2237 0.5 0.5...

Hi, I have configured abinit with openmpi, and I can run it with multiple CPUs during one node , however, I donot kown how to run it by many nodes. I write a hostlist file like this : node1:8 node2:8 node3:8 and I run the command : mpirun -n 24 -hostfile hostlist abinit<>&log & but it doesno...

Hi,
I want to use the lammpi to configuration the abinit 6.8.1, can someone answer me whether it can work? And which version of the gcc should I choose?
Thanks~

Hi， I want to optimizae the supercell of BaTiO3, but it does not converge and I set the nstep 200. Can someone help me ? And this is the .in file: occopt 4 tsmear 0.04 acell 7.7833429999E+00 7.7833429999E+00 7.7833429999E+00 rprim 4.5 0 0 0 sqrt(2) 0 0 0 sqrt(2) ntypat 3 znucl 56 22 8 natom 14 typat...

Hi, When I test the ecut of the BaTiO3, it has a error: The new primitive vectors rprimd (an evolving quantity) are too large with respect to the old rprimd and the accompanying dilatmx : this large change of unit cell parameters is not allowed by the present value of dilatmx. You need at least dila...

Dear jolafc,
Thank you very much!
Please forgive me to thanks late, because I undertand it until now~
Thanks again for your detailed answers .

Hi, I am a new to abinit, and during the learning the tutorials I have some problems in the tutorial #4, and they had troubled me for a long time. I deeply hope someone can answer me . 1. About the parameter rprim sets: In t43.in file ,the parameter rprim is seting rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 ...

Hi, I want to calculate the N2 molecule bond energy , but the result is very bad, and has a big difference with experiments . And I can not find the reason . Can you tell me why and how I should change the input files . This is my input files and the result . Thanks. ndtset 2 udtset 1 2 ixc -101130 ...

Dear David : I have read your reply, and I change the input file, but it also has problems. This is my whole input file and on the bottom are some of my understanding. I hope you can correct me the wrong place. Thanks. ixc -101130 ndtset 2 acell 35 35 35 ecut 31 natom1 2 ionmov1 2 optcell1 0 ntime1 ...

Hi， I want to calculate the bond energy, followed the tutorial, I should set the variables of occ occopt and nband. I have set that : nsppol 2 occopt 2 nband 4 4 ntypat 1 znucl 7 typat 1 1 kptopt 0 nkpt 1 but I donot know how to set the occ and wtk, and I have read the basic input variables lst and ...

Dear Samuel,
I have run a new calculation following your way, and the result is very well. It does not appear that kind of situation. Thanks !

Dear Samuel,
Thank you for your patience and guidance, and it let me have a better understanding of the periodic boundary condition. I will follow your way to a new calculation. Thanks again!

Hi， Thank you very much David. I have learned after reading your explanation. But I have another problem. Why does my results appeared in this situation? However, the tutorial did not do. whether do I need to set some parameters in order to limit the periodic boundary conditions to ensure that this ...