non-zero temperature in initialization
Posted: Wed Oct 06, 2021 10:24 pm
Hello,
I want to calculate the GW band structure for a semiconductor material with Yambo. But because of the use of smearing in Quantum espresso calculations (smearing=mp, degauss=0.001),after initialization, a non-zero temperature and a half-metal material are reported at r-setup.
[X]Electronic Temp. [ev K]: 0.2586E-1 300.1
[X]Bosonic Temp. [ev K]: 0.2586E-1 300.1
[X]Finite Temperature mode: yes
[X]El. density [cm-3]: 0.213E+24
[X]States summary : Full Metallic Empty
[X] [spin up] 0001-0017 0018-0075
[X] [dn] 0001-0015 0016-0016 0017-0075
When I set ElecTemp=0 eV in initialization input file, temperature in r-setup remains non-zero and also material remains half-metal.
[X]Electronic Temp. [ev K]: 0.8617E-5 0.1000
[X]Bosonic Temp. [ev K]: 0.00 0.00
[X]Finite Temperature mode: no
[X]El. density [cm-3]: 0.213E+24
[X]States summary : Full Metallic Empty
[X] [spin up] 0001-0017 0018-0075
[X] [dn] 0001-0015 0016-0016 0017-0075
How I can solve these problems of non-zero temperature and half-metal material?
Best,
Mitra Helmi
I want to calculate the GW band structure for a semiconductor material with Yambo. But because of the use of smearing in Quantum espresso calculations (smearing=mp, degauss=0.001),after initialization, a non-zero temperature and a half-metal material are reported at r-setup.
[X]Electronic Temp. [ev K]: 0.2586E-1 300.1
[X]Bosonic Temp. [ev K]: 0.2586E-1 300.1
[X]Finite Temperature mode: yes
[X]El. density [cm-3]: 0.213E+24
[X]States summary : Full Metallic Empty
[X] [spin up] 0001-0017 0018-0075
[X] [dn] 0001-0015 0016-0016 0017-0075
When I set ElecTemp=0 eV in initialization input file, temperature in r-setup remains non-zero and also material remains half-metal.
[X]Electronic Temp. [ev K]: 0.8617E-5 0.1000
[X]Bosonic Temp. [ev K]: 0.00 0.00
[X]Finite Temperature mode: no
[X]El. density [cm-3]: 0.213E+24
[X]States summary : Full Metallic Empty
[X] [spin up] 0001-0017 0018-0075
[X] [dn] 0001-0015 0016-0016 0017-0075
How I can solve these problems of non-zero temperature and half-metal material?
Best,
Mitra Helmi