Assalam o Alaikum, Sir when I do calculations for unscreened hybrid functions then in scf interface it was written that the number of bands in nbands should be an integer and the scf stopped. Though I put 32 bands in nband in case.inhf. sir please help. Thanks SAJID KHAN
Hello sir, what should be the hardware requirement in PC to do wien2k calculations in individual level? Kindly suggest. Would core i5 with 4GB RAM and 1 TB be sufficient? Also whether the performance of branded and assembled PC same? Assembled is cheaper for me!
It depends on what you like to do. A pc with i5 10th generation processor, 8GB RAM will be good enough to calculate properties of small system (4/5 atoms in a unit cell). If possible buy SSD M.2 to make read/write faster.
@@phy22 thank you sir for replying. Also I'd like to know whether I can use assembled PC of better configuration to do wien2k calculations than costly one. Is performance effected by branded and assembled? Thank you sir in advance!
As I understand in the branded pc they maintain a level of standard set by the company. However you can assemble a pc buying parts that may cost even more than a branded pc. So it depend on you, amount of money you can invest, your knowledge about the parts of a pc.
Salam alaykom, is DFT-D3 (dispersion correction) taken into account in your SCF calculation using full hybrid functional or i have to mark the box of DFT-D3 (dispersion correction) too?
![WTB01: Volume Optimization in WIEN2k [বাংলা]](/img/1.gif)
Thank you sir
How can I get the software
Thank you so much sir... A really great job.... God bless you sir...
SAJID KHAN
Welcome! Same to you.
@@phy22 So nice of you sir.
Sir if possible then please one tutorial of DOS for full Hybrid.... Thanks sir
Very good job
Thank's a lot
You're welcome!
Assalam o Alaikum, Sir when I do calculations for unscreened hybrid functions then in scf interface it was written that the number of bands in nbands should be an integer and the scf stopped. Though I put 32 bands in nband in case.inhf. sir please help. Thanks
SAJID KHAN
Hello sir, what should be the hardware requirement in PC to do wien2k calculations in individual level? Kindly suggest. Would core i5 with 4GB RAM and 1 TB be sufficient? Also whether the performance of branded and assembled PC same? Assembled is cheaper for me!
It depends on what you like to do. A pc with i5 10th generation processor, 8GB RAM will be good enough to calculate properties of small system (4/5 atoms in a unit cell). If possible buy SSD M.2 to make read/write faster.
@@phy22 thank you sir for replying. Also I'd like to know whether I can use assembled PC of better configuration to do wien2k calculations than costly one. Is performance effected by branded and assembled? Thank you sir in advance!
As I understand in the branded pc they maintain a level of standard set by the company. However you can assemble a pc buying parts that may cost even more than a branded pc. So it depend on you, amount of money you can invest, your knowledge about the parts of a pc.
Salam alaykom, is DFT-D3 (dispersion correction) taken into account in your SCF calculation using full hybrid functional or i have to mark the box of DFT-D3 (dispersion correction) too?
Walaikum-salam. DFT-D3 is not included.
@@phy22 Thanks for your response. How can i make a SCF calculation using full hybrid functional and DFT-D3 too? thanks in advance
I found that there is a section in user guide with the details. You may read that.