Re: [Wien] No convergence during Volume Optimization

2016-11-14 Thread Abderrahmane Reggad
Thank you Prof Laurence for your answer As I said in my answer to Dr Pieper I have resolved the problem by using another cell parameters and with other points. This problem happens usually when doing volume optimization and I my procedure to resolve the problem was to delete the points with

Re: [Wien] No convergence during Volume Optimization

2016-11-14 Thread Laurence Marks
Did you check how many iterations were used? By default with MSR1 it is 40, you probably needed nothing more than increasing this by using -i 80 (for instance). On Mon, Nov 14, 2016 at 3:38 PM, Abderrahmane Reggad wrote: > Thank you Dr Pieper for the rich information. > >

Re: [Wien] No convergence during Volume Optimization

2016-11-14 Thread Abderrahmane Reggad
Thank you Dr Pieper for the rich information. Yes I have a antiferromagnetic material and for the convergence problem ; the calculation jumps to the next point before reaching the energy criteria (foe example with energy criteria of 0.0001 , it jumps when reaching energy difference of 0.0008 ).

Re: [Wien] What's the correct procedure for mBJ calculation

2016-11-14 Thread Abderrahmane Reggad
Hi Polack According to the reply of Prof Tran ( check this link http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-March/024447.html ) , we can modify the c parameter until we get the experimental value of gap. I used the default parameters and it gives wrong value . This value of gap I

Re: [Wien] lapwso_mpi error

2016-11-14 Thread Md. Fhokrul Islam
Hi Gavin, Thanks for your suggestion. Yes, I am using 16.0.3.210 version of ifort. Debugging such a big file with 'od' seems to be difficult but I will try with a smaller system and see if I get the same error. Fhokrul From: Wien

Re: [Wien] No convergence during Volume Optimization

2016-11-14 Thread pieper
The 'difference between energy and force approaches' is just that: a different approach to find the equilibrium positions in space for the atoms and their electrons within the structural model given by the .struct file. The equilibrium is the energy minimum in the parameter space under

[Wien] SOC optimization

2016-11-14 Thread khalfaoui fraiha
Dear Wien2k users: I have Ce-based full-Heusler compound, I predicted FM and non-Half-mettalic characters, using GGA and GGA+U.But I saw ;since Ce element has d and f orbitals, it's necessary to do SOC calculations. for its optimization: I do:1- Initialization (spin-polarized)2- I modified