Re: [Wien] SOC PDOS

2016-03-02 Thread Peter Blaha
You have to use theqtl program for that. Please read the UG how to set the input. And of course, you have to edit case.int manually and set the proper column values. On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote: Dear all, I want to calculate PDOS in SOC case . I do not know how to

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file it's showing all kind of splitting. But I am unable to configure it in case.int. It is only picking for total s,p,d not p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file manually as follows -0.50

[Wien] (no subject)

2016-03-02 Thread said chibani
Dear Wien Users , how to interpret the graphs of the optical properties ( The imaginary part of the complex dielectric and real part , the reflectivity R( w ),the refractive index n( w ),the absorption coefficients, the electron energy-loss function L( w )). Please, could you help me? Best

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
Thank you for the reply . I ran the following commands for the SOC pdos x lapw1 -up -p x lapw1 -dn -p x lapwso -up -p x lapw2 -qtl -up -p x lapw2 -qtl -dn -p x tetra -up -p x tetra -dn -p But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals (S,P,D) of different atom. Can I

Re: [Wien] SOC PDOS

2016-03-02 Thread Peter Blaha
First of all your sequence is anyway wrong, because you get a DOS WITHOUT spin-orbit. You need to add -so to the lapw2 steps. And secondly, as I said before: Instead of the x lapw2 -qtl ... steps, you need to use the qtl program (x qtl ) And NO: you cannot use configure_int

[Wien] Error in lapw2

2016-03-02 Thread hüsnü kara
Dear Wien Users, I'm trying to do structure optimization for cubic CH3NH3PbI3. The program was failed in lapw2: 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -11.98650 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout
Hello Sir, I read the UG and followed the steps you had suggested . But one thing I found in my case.inq file is that the QSPLIT value is -2 for all the atom, which is for general dos as per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit explain what it does basically ?

Re: [Wien] Error in lapw2

2016-03-02 Thread Lyudmila Dobysheva
02.03.2016 14:44, hüsnü kara wrote: I'm trying to do structure optimization for cubic CH3NH3PbI3. The program was failed in lapw2: ... Please, could you help me? I am afraid nobody can help you. You should send much more information. Best wishes Lyudmila Dobysheva