[Wien] A question regarding a calculation for a 56 atoms unit cell

2011-06-06 Thread Peter Blaha
Are you using a recent version with MSEC1 in case.inm or an older one ? As was mentioned several times gefore: changing the mixing parameter will most likely NOT help with the new methods. Using TEMP instead of TETRA may help convergence (but a too large value is dangerous). Do you have a

[Wien] A question regarding a calculation for a 56 atoms unit cell

2011-06-06 Thread shamik chakrabarti
Dear Dr. Peter Blaha Sir, We are using a version with MSEC1 in case.inm Sir it was experimentally verified that it is an insulator (conductivity in the range of 10^ -7 in room temperature). Each iteration is taking 1hr. 50 mins and it has crossed already more than 60 iterations (considering

[Wien] A question regarding a calculation for a 56 atoms unit cell

2011-06-06 Thread Peter Blaha
Sir we have set OMP_NUM_THREAD = 8 and it using all the 8 processors as can also been seen from CPU_MONITOR OMP_NUM_THREAD = 8 does NOT give any speed up !! Did you check your running time with values of OMP_NUM_THREAD =1,2,4 and a k-parallelization ! --

[Wien] A question regarding a calculation for a 56 atoms unit cell

2011-06-06 Thread Shamik Chakrabarti
Sir, No...we have not checked running time with values of OMP_NUM_THREAD =1,2,4...*is it that we should set it to 4 as we are using quad core or we have to check for which value it will give us the highest speed?*.. with best regards, Shamik Chakrabarti On Mon, Jun 6, 2011 at 1:26