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#1 Multiwfn and wavefunction analysis » Restarting CP2K SCF Calculation with created .wfn by Multiwfn » 2023-09-18 16:59:02
- lilirass
- Replies: 1
Dear Multiwfn Community,
I am reaching out for assistance regarding a challenge I've encountered while attempting to restart an SCF calculation in CP2K using a modified .wfn file created with Multiwfn. Here's a summary of the steps I followed:
Initially, I used Multiwfn to convert a .molden file, which CP2K had generated and contained information about all occupied and unoccupied orbitals, into a .wfn file.
Subsequently, I made some necessary adjustments to the MO coefficients within the .wfn file.
I then tried to use the updated .wfn file to restart the SCF job in CP2K.
However, I ran into an issue where CP2K couldn't interpret the updated .wfn file for SCF_GUESS, even when no changes were made to the initially generated .wfn file created from the .molden file in Multiwfn.
I am currently seeking guidance on how to create a .wfn file using Multiwfn that is fully compatible with CP2K. When I attempted to use the generated .wfn file with Multiwfn, I received the following error and warning messages:
READ RESTART: WARNING: nspin is not equal
ABORT: Reducing nspin is not possible.
If anyone in the community has experience or insights regarding this issue, your assistance would be immensely valuable. Please do not hesitate to reach out if you require any specific files or further information.
Thank you very much in advance for your help.
Sincerely,
Lili Rassouli
#2 Re: Multiwfn and wavefunction analysis » Mulliken analysis » 2022-09-12 13:18:33
Dear Tian,
Thanks for your response and the guidelines.
I used the latest version of multiwfn and I did all my calculations again; all are correct now.
Sorry, I had only checked the name of my multiwfn version which was Multiwfn_3.8_dev. I see the new version has the same name "Multiwfn_3.8_dev" but has been updated this month.
I will keep the software updated for my calculations in the future.
I really appreciate your help,
Lili
#3 Re: Multiwfn and wavefunction analysis » Mulliken analysis » 2022-09-08 17:31:20
Dear Tian,
I just wanted to inform you that I sent an email to you on Sunday, and to make sure you have received it.
I know you are so busy these days, but I would really appreciate it if you check my files whenever you have time.
Thank you,
Lili
#4 Re: Multiwfn and wavefunction analysis » Mulliken analysis » 2022-08-31 13:13:38
Dear Tian,
1- I set ADDED_MOS = 9999 with diagonalization and I have the information of all occupied and unoccupied orbitals in the molden file from cp2k. But when I use this file as an input file in multiwfn, mulliken analysis doesn't print the information of unoccupied orbitals.
2- Yes I have added [Cell] and [Nval] into molden file.
I am using the Multiwfn_3.8_dev version which is the latest version.
3- Can I send the results and input files by email?
Thank you,
Lili
#5 Multiwfn and wavefunction analysis » Mulliken analysis » 2022-08-30 21:36:03
- lilirass
- Replies: 6
Dear Sobereva,
I have some questions about the Mulliken analysis of MOs and NTOs. I work on Fe2O3 (periodic solid state).
1- I used cp2k to create the molden file, and with that, I could calculate the Mullikenn analysis for MOs. However, the occupied orbitals are only printed and unoccupied orbitals are not printed. I want to check how electrons go to the unoccupied orbital after photoexcitation. So I need the information of HOMO-10 to LUMO+10 (as I calculated via TDDFT). I think if I change the occupation of unoccupied orbital to 1 in the molden file, it forces multiwfn to print these orbitals too. I checked this, and I could print the unoccupied orbitals. And it showed the results as I expected. I want to check if it is the correct approach.
2- I also did the Mulliken analysis with cp2k, and I checked the population of atoms (Alpha pop. Beta pop, spin pop). The difference between the results from cp2k and multiwfn is up to 0.5. Why is it the case?
3- I want to do the Mulliken analysis of NTO, I generated natural transition orbitals (NTOs) with multiwfn and printed NTO orbitals to a molden, fch, and mwfn files. When I used these files as an input file for Mulliken analysis, it gave the same results as when I did analysis of MOs. While I expected another results.
Can you please help me to do Mulliken analysis for occupied and unoccupied orbitals for MOs and NTOs.
I really appreciate your help,
Best regards,
Lili
#6 Re: Multiwfn and wavefunction analysis » Input file for NTO calculation » 2022-03-04 13:43:59
Thanks for your response and guidance. I am currently working on hole-electron analysis and its theory. I will let you know if I have questions about this analysis.
Thank you again,
Lili
#7 Re: Multiwfn and wavefunction analysis » Input file for NTO calculation » 2022-02-27 17:05:39
Dear Tian,
I could create a .mwfn file for the first excited state. As you see in the pictures, the NTO eigenvalues are consistent with CP2K results.
But when I try to visualize them, nothing is shown, specifically for LUMO-beta (-601 orbital(2785)). I changed isosurface quality to 1500k points (perfect quality), but still, there is no electron density (even with 0.002 isovalue)
After Booting up Multiwfn, I upload S1_log.mwfn file, and then I choose 0 (Show molecular structure and view orbitals) from the main menu. But I cannot see the electron density as I expect.
When I visualize molecular orbital cube files of the first excited state:
600B -> 601B
598A -> 602A
600A -> 603A
598B -> 602B
599B -> 603B
597B -> 603B
All follow the same pattern (Electron density is around oxygen atoms in HOMO, and it goes to Fe atoms in LUMO). But I cannot see the same pattern in NTOs. And there is even no electron density on some NTOs.
Can you please help me to visualize NTOs correctly?
Sincerely,
Lili
#8 Re: Multiwfn and wavefunction analysis » Input file for NTO calculation » 2022-02-14 22:53:20
Dear Tian,
Thank you for sending me this information. It was exactly what I needed.
#9 Re: Multiwfn and wavefunction analysis » Input file for NTO calculation » 2022-02-14 16:32:39
Thank you, It is awesome.
I had some questions, but I think my first and second questions are solved with this new function.
1- Can I give the information of a specific number of occupied and unoccupied orbitals to be considered in NTO calculation? Or should the molden file have the information of all occupied and all unoccupied orbitals?
2- Is there any function in Multiwfn to convert a .MOLog file (a file with the information of the occupied and unoccupied orbitals in Cp2k) to a .molden file?
3- Why did you assign the multiplicity equal to 0 instead of 1 in the input file?
I really appreciate your help.
Best regards,
Lili
#10 Re: Multiwfn and wavefunction analysis » Input file for NTO calculation » 2022-02-11 18:56:39
Thank you, I sent the files via email.
#11 Multiwfn and wavefunction analysis » Input file for NTO calculation » 2022-02-11 14:39:16
- lilirass
- Replies: 11
I want to write a plain text file containing configuration coefficients of excited states as the input file for NTO calculation. I use CP2K for TDDFT calculation.
I checked the Gaussian output file and tried to create an identical format. But I received this error:
forrtl: severe (59): list-directed I/O syntax error.
Image PC Routine Line Source
Multiwfn.exe 00007FF625A4BC7F Unknown Unknown Unknown
Multiwfn.exe 00007FF625A06F1C Unknown Unknown Unknown
Multiwfn.exe 00007FF62532BAC4 Unknown Unknown Unknown
Multiwfn.exe 00007FF62534BB63 Unknown Unknown Unknown
Multiwfn.exe 00007FF6253135C8 Unknown Unknown Unknown
Multiwfn.exe 00007FF6255E8808 Unknown Unknown Unknown
Multiwfn.exe 00007FF6263C2B4E Unknown Unknown Unknown
Multiwfn.exe 00007FF62668FCD4 Unknown Unknown Unknown
KERNEL32.DLL 00007FF92EF07034 Unknown Unknown Unknown
ntdll.dll 00007FF930242651 Unknown Unknown Unknown
You can find some versions of my input file in the following. Can you please help me to understand the problem?
I tried to find a sample of a plain text file containing configuration coefficients of excited states in the examples folder, but I could not find it. Can you please guide me to the right path to find a sample of this input file?
Best regards,
Lili
Version 1:
Excited State 1: Singlet-A 2.07774 eV 596.72 nm f=0.000 <S**2>=0.000
598A -> 602A 0.454805
600A -> 603A 0.416875
598B -> 602B -0.298488
599B -> 603B -0.250645
597B -> 603B -0.070004
600B -> 601B -0.676085
Excited State 2: Singlet-A 2.07792 eV 596.67 nm f=0.000 <S**2>=0.000
598A -> 601A 0.496762
599A -> 602A 0.435484
596A -> 602A -0.079478
599B -> 601B 0.561757
600B -> 603B 0.468381
597B -> 601B 0.120320
Version 2:
Excited State 1: Singlet-A 2.07774 eV 596.72 nm f=0.000 <S**2>=0.000
600B -> 601B -0.676085
598A -> 602A 0.454805
600A -> 603A 0.416875
598B -> 602B -0.298488
599B -> 603B -0.250645
597B -> 603B -0.070004
Excited State 2: Singlet-A 2.07792 eV 596.67 nm f=0.000 <S**2>=0.000
599B -> 601B 0.561757
598A -> 601A 0.496762
600B -> 603B 0.468381
599A -> 602A 0.435484
597B -> 601B 0.120320
596A -> 602A -0.079478
Version 3:
Excited State 1 1 2.07774 // Label, index, multiplicity and excitation energy (eV)
600 -> 601 -0.676085 // MO pairs and configuration coefficients
598 -> 602 0.454805
600 -> 603 0.416875
598 -> 602 -0.298488
599 -> 603 -0.250645
597 -> 603 -0.070004
// Use a blank line to separate each excited state
Excited State 1 1 2.07792
599 -> 601 0.561757
598 -> 601 0.496762
600 -> 603 0.468381
599 -> 602 0.435484
597 -> 601 0.120320
596 -> 602 -0.079478
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