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Posted: **Fri Aug 16, 2024 12:41 am**

Hi,

I am trying to run BSE using VASP 5.4.4, the job ends after the line of (BSE calculating oscillator strength) with no error at all.

Attached, are the input and output files.
INCAR

L

Code: Select all

REAL = False         
ISTART = 1       
ISIF   =  2           
IBRION =  -1           
PREC   =  Accurate  
LMAXMIX = 4           
ISMEAR =  0           
SIGMA  =  0.02        
LASPH = True          
GGA=PE 
ANTIRES   = 0


#Electronic
ALGO = BSE
NBANDSO   = 24       
NBANDSV   = 30       
OMEGAMAX  = 100
ENCUT = 350           
NELM = 1            
EDIFF = 1E-8 
NBSEEIG = 10
NSW    =  0          
NBANDS  = 560 

LSORBIT = .TRUE.
LNONCOLLINEAR = TRUE  
SAXIS =  0 0 1 
GGA_COMPAT = False

LWAVE  = .TRUE.       
LCHARG = .TRUE.       
LORBIT = 11           
NEDOS = 3000

Output

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the WAVEDER file was read successfully
energies w= 

 responsefunction array rank=    2240
 allocating   0 responsefunctions rank=  2240
 Doing            0  frequencies on each core in blocks of            0
 reading now WFULL0001.tmp
 reading now WFULL0002.tmp
 reading now WFULL0003.tmp
 reading now WFULL0004.tmp
 reading now WFULL0005.tmp
 reading now WFULL0006.tmp
 reading now WFULL0007.tmp
 reading now WFULL0008.tmp
 reading now WFULL0009.tmp
 reading now WFULL0010.tmp
 reading now WFULL0011.tmp
 reading now WFULL0012.tmp
 reading now WFULL0013.tmp
 reading now WFULL0014.tmp
 allocating two-electron 4 orbital integral table  24  30  24  30
 BSE (scaLAPACK) attempting allocation of   0.061 Gbyte  rank=  46080
 BSE setting up matrix
|.........|......... BSE redistributing all elements
 
 BSE diagonalizing matrix (scaLAPACKaware)
Writing out     10 BSE eigenvectors
 BSE calculating oscillator strength

Posted: **Fri Aug 16, 2024 10:07 am**

I tried increasing the number of nodes to increase memory, but the problem is still there.

Any advice?

Thank you in advance.

Posted: **Fri Aug 16, 2024 4:53 pm**

The same error occurs with mBSE using Algo=TDHF
And the vasprun.xml shows an error

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This page contains the following errors:
error on line 48719 at column 1: Premature end of data in tag modeling line 2
Below is a rendering of the page up to the first error.

Please, let me know if yu have a solution to this error since I am interested in the oscillator strength which should be written to the vasprun.xml

Thank you,
Basant

Posted: **Fri Aug 16, 2024 5:04 pm**

We will have a look at this, but give us some time.

Posted: **Fri Aug 16, 2024 5:08 pm**

Thank you. Take your time, I am just keeping you updated on any new data I have.

Thank you so much for your support.

Posted: **Fri Aug 16, 2024 5:12 pm**

And thank you for keeping us updated.

Posted: **Mon Aug 19, 2024 11:00 am**

I have tested your calculation but with less accurate parameters (k-mesh, ENCUT, PRECE etc.) to speed up the tests.
For me the calculations run through without any problem.
You had many tags set in your INCAR file and you probably don't need all of them. A good advise that I'll give you here is to keep the number of tags in the INCAR to the minimum you need. The less tags one uses the less is the likelyhood to screw something up.

So as a next step could you please first try calculations with the following INCAR files for the GW and BSE step:

GW INCAR:

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#General
LREAL = False
#Method
ISIF   =  2
IBRION =  2
LMAXMIX = 4
ISMEAR =  0
SIGMA  =  0.02
LASPH = True
GGA=PE
LPEAD     = .TRUE.
ALGO = EVGW0
NELMGW = 1
ISMEAR = 0 ; SIGMA = 0.05  ! small sigma is required to avoid partial occupancies
LOPTICS = .TRUE.
ENCUT = 200
NELM = 1
EDIFF = 1E-8
#Ionic
NSW    =  0
#SOC
LSORBIT = .TRUE.
LNONCOLLINEAR = TRUE
SAXIS =  0 0 1
AGMOM = x y z
GGA_COMPAT = False
#Output
LWAVE  = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 3000
SYSTEM = Opt1

and the INCAR for the subsequent BSE calculation in the same folder:

Code: Select all

#General
LREAL = False
#Method
ISIF   =  2
IBRION =  2
LMAXMIX = 4
ISMEAR =  0
SIGMA  =  0.02
LASPH = True
GGA=PE
LPEAD     = .TRUE.
ALGO = BSE
NBANDSO   = 24
NBANDSV   = 30
OMEGAMAX  = 100
NELM = 1
NBSEEIG = 10
ENCUT = 200
NELM = 1
EDIFF = 1E-8
#Ionic
NSW    =  0
#SOC
LSORBIT = .TRUE.
LNONCOLLINEAR = TRUE
SAXIS =  0 0 1
GGA_COMPAT = False
#Output
LWAVE  = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 3000
SYSTEM = Opt1

If this works it should show that you have no problem with your VASP installation.

After that please try to add the missing tags that you need one after the other and always do the GW and BSE steps from scratch. Also do the same with the parameters that I lowered. This way you can narrow down which tag is the problem. This procedure is time consuming, so you can maybe do a few tags at once to speed up the process.

Posted: **Sun Aug 25, 2024 10:01 pm**

Thank you so much, it worked successfully.

Thank you again for your help.

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BSE stops before calculating oscillator strength

BSE stops before calculating oscillator strength

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