[Wien] number of k-points problem when plotting band structure

2011-11-10 Thread 王静
I have tried another system. It goes well. Thanks! wangjingjing at ciac.jl.cn ??2011-11-10

[Wien] number of k-points problem when plotting band structure

2011-11-07 Thread Peter Blaha
Maybe it is a spin-polarized case ? Then you have to edit optimize.job and execute runsp_lapw instead of run_lapw. Am 06.11.2011 05:39, schrieb ??: > Thanks. I have drawn the band structure following your advice. > Here is another problem I met. It is my first time to do volume optimization

[Wien] number of k-points problem when plotting band structure

2011-11-06 Thread 王静
Thanks. I have drawn the band structure following your advice. Here is another problem I met. It is my first time to do volume optimization using Wien. The Optimization always stops with ?LAPW1 -Error?. The lapw.error file looks like this: Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW

[Wien] number of k-points problem when plotting band structure

2011-11-04 Thread 王静
Hi, Sir, When plotting the band structure, I met the tips as follows: number of k-points read in case.vector= 101 here 1 Ci here 21 Ci here 41 Ci here 61 Ci here 81 Ci SPAGH END 0.436u 0.127s 0:00.60 91.6% 0+0k 0+0io 0pf+0w It o

[Wien] number of k-points problem when plotting band structure

2011-11-04 Thread Peter Blaha
Most likely you have a case.irrep(up/dn) file, which does not fit to the current output1/up/dn. Either run x irrep -band -up/dn; or rm case.irrep* Am 04.11.2011 06:58, schrieb ??: > Hi, Sir, >When plotting the band structure, I met the tips as follows: > > number of k-points read in case.ve

[Wien] number of k-points

2009-09-22 Thread Daniel Meljanac
Dear Prof. Blaha and Wien2k users I am calculating the case of Si02 and it seems to work fine with the Number of k-points: 10, the SCF calculation is successful. After increasing the number of k-points to 50, and 100 the SCF calculation stops on cycle 1 on lapw2, with only an error message -

[Wien] Number of k points

2009-09-17 Thread Peter Blaha
No. This depends on the details of your reaction. The correct procedure is to use "converged" k-meshes, i.e. test each single calc. for k-convergence such that E-tot is changing less than your required accuracy. If your reaction is: metal + molecule --> insulator you need probably MANY k-poi

[Wien] Number of k points

2009-09-16 Thread Che Franklin N.
Dear fellow users, I am a new Wien user and I've got a very general question: I am calculating reaction enthalpies and I read somewhere that when calculating the energies of reactants and products, the number of k points should be the same for all of them in order to be comparable. Does this re