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shijing879

гæ (³õÈëÎÄ̳)


[½»Á÷] BSE+GW¼ÆËã¹âѧÎüÊÕÆ×(¼¤×Ó½áºÏÄÜ)

´ó¼ÒºÃ£¬ÇëÎÊ´ó¼ÒË­ÓÐBSE+GW¼ÆËã¹âѧÎüÊÕÆ×(¼¤×Ó½áºÏÄÜ)µÄINCARÉèÖò½Ö裬KPOINTSºÍ×¢ÒâÊÂÏҪÇóÄܼÆËã³É¹¦£¬ÎÒÒª¼ÆËãµÄÊǶþά²ÄÁÏ£¬¹ÙÍøºÍÍøÉϵÄһЩ½Ì³Ì¾Í²»ÒªÍƼöÁË£¬ÎÒÒѾ­ÊÔ¹ý£¡
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ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)


¡ï
shijing879(½ð±Ò+1): лл²ÎÓë
VASP sucks!

Goal: account for excitonic effects in the frequency dependent dielectric function
• GW0+BSE: Solve the Bethe-Salpeter-Equation on top of GW0
WORKFLOW of a GW0+BSE calculation
The workflow of the GW0+BSE calculation in job.sh consists of five consecutive steps:
Step 1: a ¡°standard" DFT groundstate calculation
Step 2: compute additional DFT ¡°virtual¡± orbitals (empty states):
• Needs the WAVECAR from Step 1.
Step 3: the GW0 calculation:
• Needs the WAVECAR and WAVEDER files from Step 2.
Step 4: (optional) use LOPTICS=.TRUE. to plot the IPA dielectric function using
the GW0-QP energies instead of DFT eigenenergies
• Needs the WAVECAR file from Step 3.
Step 5: the BSE calculation:
• Needs WAVECAR file from Step 3 and WAVEDER file from Step 2.
6Â¥2023-08-28 10:16:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 18 ¸ö»Ø´ð

shijing879

гæ (³õÈëÎÄ̳)


ÒýÓûØÌû:
6Â¥: Originally posted by wangyikeco at 2023-08-28 10:16:03
VASP sucks!

Goal: account for excitonic effects in the frequency dependent dielectric function
• GW0+BSE: Solve the Bethe-Salpeter-Equation on top of GW0
WORKFLOW of a GW0+BSE calculation
...

ÕâЩÎÒ¶¼ÖªµÀ£¬ÇëÎÊÊÇ·ñÓÐÿһ²½¾ßÌåµÄINCAR£¬KPOINTS£¬ Thanks in advance!
7Â¥2023-08-28 15:48:51
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
7Â¥: originally posted by shijing879 at 2023-08-28 15:48:51
ÕâЩÎÒ¶¼ÖªµÀ£¬ÇëÎÊÊÇ·ñÓÐÿһ²½¾ßÌåµÄincar£¬kpoints£¬ thanks in advance!...

Step 1: a ¡°standard¡± DFT groundstate calculation
KPOINTS (e.g. KPOINTS.6):
6x6x6
0
G
6 6 6
0 0 0
INCAR (copy INCAR.DFT to INCAR):
PREC = Normal
ENCUT = 250
Default
Set cutoff energy to 250 eV
ISMEAR = 0
SIGMA = 0.01
Gaussian smearing
Set small smearing width
KPAR = 2 Additional parallelization
EDIFF = 1.E-8 Set tight convergence criterium
8Â¥2023-08-29 02:56:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wangyikeco

ľ³æ (ÕýʽдÊÖ)


•Step 2: compute additional DFT ¡°virtual¡± orbitals (empty states)
INCAR (copy INCAR.DIAG to INCAR):
PREC = Normal ; ENCUT = 250
ALGO = Exact
NELM = 1
Exact diagonalisation of the Hamiltonian
Only 1 electronic step
ISMEAR = 0 ; SIGMA = 0.01
NBANDS = 128 Keep 128 bands after diagonalisation
LOPTICS = .TRUE.
LPEAD = .TRUE.
Compute derivative of the orbitals w.r.t. the
Bloch wave vector (stored in the WAVEDER file)
using the PEAD formalism
OMEGAMAX = 40

N.B.: This calculation needs the orbitals (WAVECAR file) written in Step 1.
9Â¥2023-08-29 02:58:01
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¼òµ¥»Ø¸´
toppaper3Â¥
2023-08-27 16:11   »Ø¸´  
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