World

Hello, I have a question regarding the use of the NOSYMADA keyword in CRYSTAL.

While reading the CRYSTAL manual, I came across the note that “User defined anisotropic net is not compatible with SABF (Symmetry Adapted Bloch Functions). See NOSYMADA, page 122.” (page 126).

However, I noticed that in the following example: https://wiki.aalto.fi/pages/viewpage.action?pageId=180298659, the author performed geometry optimization for Sr₅(BO₃)₃H using an anisotropic k-point grid, but did not include the NOSYMADA keyword.

I also did a test myself: I defined an anisotropic k-point mesh (1×5×5) and did not use NOSYMADA. In the .out file, I still see the line:
“NUMBER OF SYMMETRY OPERATORS : 2”,
which suggests that symmetry was not automatically disabled despite using an anisotropic grid.

So my question is:
When using a user-defined anisotropic k-point grid in CRYSTAL, is it necessary to explicitly include the NOSYMADA keyword?

Hi,

I am performing DOS calculations on systems that include guest molecules (in this case, methanol) inside a framework. While the calculation finishes and produces a DOSS.DAT file that appears valid when plotted with crysplot, the output ends with an error.

This behavior is consistent across multiple systems involving different guest species, while pure framework-only calculations proceed without issue. It seems like the error might be related to the atom indices used for projected DOS when guest molecules are included. I have attached the input and output files below. Can you please help me with it?

INPUT.txt

OUTPUT.txt

Dear Colleagues,

I am trying to compute the total COHP for a system containing 20 atoms, including four different elements. Although I have included all bonds in the input file, the output file appears to contain DOS instead of COHP.

I have attached both the input and output files for reference. I would greatly appreciate any guidance on how to obtain the correct COHP for my system.

Best regards,
Masoud
COHP.DAT INPUT.d12

Hi,

I'm trying to run a CPKS calculation on a system with 400+ atoms, but the job keeps getting aborted due to out of memory (OOM) issues. I'm using 200 GB as the maximum memory limit per job (which is also the maximum allowed on our cluster), but the calculation still fails with OOM errors.

Is there anything I can do to reduce the memory load during the CPKS step (e.g., approximations, splitting into smaller jobs, etc.)?
I tried using LOWMEM, but it did not help.
INPUT.dat

OUTPUT.dat

Having problems here:

Animation of vibrational modes and Simulated IR/Raman spectra with CRYSTAL

This is the output.out output file

I am getting into a strange error where R2SCAN keyword is not recognized whereas I used it in similar systems many times. Theo only difference is this one UHF - is it not available in UHF?

  52 H   -2.071   7.445  -3.437
 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
 INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
 INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
 INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb
 INFORMATION **** READM2 **** NEW DEFAULT: EXCHANGE BIPOLAR BUFFER SET TO 32 Mb
 INFORMATION **** UHF **** SPIN POLARIZED SOLUTIONS ALLOWED

 *******************************************************************************
 NEW DEFAULT: DFT INTEGRATION GRID INCREASED TO XLGRID
 NEW DEFAULT: DIIS ACCELERATOR ACTIVE
 USE KEYWORD NODIIS TO TURN IT OFF
 *******************************************************************************

 ERROR **** RDDFTP **** KEYWORD R2SCAN       NOT RECOGNIZED
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ERR         TELAPSE        2.03 TCPU        0.00

input_r2scan.d12

Hello,

I am currently working on calculating the response properties and density of states (DOS) for a spin-polarized system involving Cobalt, ZIF-9. To familiarize myself with the process, I conducted a small SCF test calculation. Despite specifying an increased number of SCF cycles, the calculation consistently terminates after 50 steps without achieving convergence.

I have referred to the CRYSTAL tutorials on SCF convergence tools and magnetic systems . However, I am still encountering the same problem. Could you kindly look into the input and output and let me know what might be going wrong, which keywords could I use?

Thanks

INPUT.d12.txt

OUTPUT.d12.txt

Hi all,
I'm working on large unit cells (300+ atoms).
With the computational resources that I have, I cannot run the frequency calculation "reasonably".
Does anyone knows if there would be a trick such as running subsequent calculation using restarts and fragments of increasing size? Or even better, having multiple calculations with different parts of the cell and bringing them all together for the thermodynamics?
Thanks in advance,
Jean

I noticed that MAXCYCLE keyword does not work very well in optimization. I had the same problem with EOS - it runs out of arbitrary number of cycles nevermind I specify MAXCYCLE as a large number.

Simple geometry optimization of a large cell, restarted, with MAXCYCLE 700 stops after 200 cycles - I am sure logical reason for it exists, perhaps you can advise?

PREDICTED ENERGY CHANGE -0.366E-07

MAX GRADIENT 0.000036 THRESHOLD 0.000045 CONVERGED YES
RMS GRADIENT 0.000005 THRESHOLD 0.000030 CONVERGED YES
MAX DISPLAC. 0.000921 THRESHOLD 0.000180 CONVERGED NO
RMS DISPLAC. 0.000167 THRESHOLD 0.000120 CONVERGED NO
CONVERGENCE TESTS UNSATISFIED AFTER 200 ENERGY AND GRADIENT CALCULATIONS

• OPT END - FAILED * E(AU): -2.756455928711E+04 POINTS 200 *

INPUT (2).d12 Input and output.out output

Raman calculations, restarting for spectral calculation returns this error; see the files and thank you (system does not allow to upload majority of the file formats, unfortunately, including FREQINFO.DAT)TENS_RAMAN.DAT INPUT.d12 output.out [fort.34](Invalid file type. Allowed types are: .png, .jpg, .bmp, .txt, .gif, .d12, .out, .dat, .d3, .outp, .input, .output, .jpeg) fort.dat

Dear Crystal users and developers,

I am using CRYSTAL17 to calculate 3D structures, it is successful in running the program for the majority of structures. But for some structures, the program ended without error, and the final information is:

INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION
INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 %
INFORMATION **** READM2 **** NEW DEFAULT: FULL DIRECT SCF MODE
INFORMATION **** READM2 **** NEW DEFAULT: COULOMB BIPOLAR BUFFER SET TO 32 Mb

can anyone let me know how to fix this problem, thank you in advance.

All the best,
wang

I'm modeling ZIF-1 with lattice parameters:
(a, b, c) = 9.9561 15.1037 15.047
(alpha, beta, gamma) = 90.00 98.221 90.003

Despite specifying SHRINK 3 2 2 for an SCF calculation, the output shows isotropic shrinking factors (3 3 3). Why is CRYSTAL23 not applying the anisotropic factors as input? Are there additional settings required for anisotropic k-point meshes in low-symmetry MOFs? Any insights on resolving this discrepancy would be really helpful.

Dear CRYSTAL community,

We’re excited to share our recent work on accelerating linear algebra operations in the CRYSTAL code using GPUs. Our implementation boosts the performance of self-consistent field (SCF) calculations by offloading key matrix operations like multiplication, diagonalization, inversion, and Cholesky decomposition to GPUs.

In the manuscript, we first analyze the performance and limitations of the standard parallel version of the code (Pcrystal) and then we evaluate the scalability of the new GPU-accelerated approach with 1 to 8 GPUs, observing remarkable scaling. To highlight these improvements, we present benchmark results on different systems, such as the example below.

We expected significant speedups for large systems due to the limited number of k points, each requiring substantial computational effort. To ensure a fair comparison, we ran calculations using the massively parallel version of CRYSTAL (MPPcrystal) on a large MOF structure with over 30000 basis functions. Surprisingly, a single GPU on one node performed comparably to 512–1024 CPU cores running across 4–8 nodes.

To find out more, read the full paper here.

We aim to make this GPU-accelerated version of CRYSTAL available in the upcoming release, allowing all users to benefit from its enhanced performance for large-scale simulations. We look forward to reading your thoughts and discussing potential applications or further improvements.

A big thanks to Lorenzo Donà, Chiara Ribaldone, and Filippo Spiga for their contributions to the development of this code!

I found this forum very useful and very informative. I would like to ask help with Raman spectra calculation interpretation. We normally run 532 nm Raman on our powders and I would like to calculate said spectrum. However, I find it difficult as I view through the calculation output to find out which one is which. In particular, first I run

EXTERNAL    
FREQCALC
FRAGMENT
10
9 106 131 175 191 192 193  194 195 196 197
PREOPTGEOM
ATOMONLY
END
INTENS
INTRAMAN
INTCPHF
END
END
END

and obtain Raman.out this output. This provides these modes

   27-  27    0.1614E-04    881.8618   26.4376  (A  )   A (  1850.51)   A
   28-  28    0.1776E-04    925.0155   27.7313  (A  )   A (   528.78)   A
   29-  29    0.1840E-04    941.4794   28.2248  (A  )   A (   120.15)   A
   30-  30    0.2223E-04   1034.8768   31.0248  (A  )   A (    89.10)   A

then polycrystalline

   27-  27      881.8618 (A  )     48.11     27.86     20.26
   28-  28      925.0155 (A  )    198.27    175.12     23.16
   29-  29      941.4794 (A  )    571.74    518.42     53.32
   30-  30     1034.8768 (A  )   1000.00    947.97     52.03

and crystalline printouts

   27-  27      881.8618 (A  )    8.45   24.41   40.44    9.34    6.13   11.78
   28-  28      925.0155 (A  )  120.61   24.34    1.57  214.59   57.50   53.57
   29-  29      941.4794 (A  )   51.70   47.91   33.81  449.39   12.69  878.42
   30-  30     1034.8768 (A  )  949.93   32.47   88.71 1000.00   45.46  356.43

At this point I am lost as I am not sure which ones CRYSPLOT extracts.
Then I try to obtain those for 532 nm laser so I restart with

EXTERNAL    
FREQCALC
RESTART
FRAGMENT
10
9 106 131 175 191 192 193  194 195 196 197
INTENS
INTRAMAN
RAMANREA
RAMEXP
295. 532.
ENDFREQ
END

but in the file I obtain it is pretty much the same information Ramexp.out

   27-  27    0.1614E-04    881.8618   26.4376  (A  )   A (  1850.51)   A
   28-  28    0.1776E-04    925.0155   27.7313  (A  )   A (   528.78)   A
   29-  29    0.1840E-04    941.4794   28.2248  (A  )   A (   120.15)   A
   30-  30    0.2223E-04   1034.8768   31.0248  (A  )   A (    89.10)   A
[...]
<RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN>
[...]
   27-  27      881.8618 (A  )     42.48     24.60     17.89
   28-  28      925.0155 (A  )    164.88    145.62     19.26
   29-  29      941.4794 (A  )    465.01    421.64     43.37
   30-  30     1034.8768 (A  )    721.86    684.30     37.56
[...]
   27-  27      881.8618 (A  )    4.11   11.87   19.67    4.54    2.98    5.73
   28-  28      925.0155 (A  )   55.23   11.14    0.72   98.27   26.33   24.53
   29-  29      941.4794 (A  )   23.15   21.46   15.14  201.27    5.68  393.41
   30-  30     1034.8768 (A  )  377.60   12.91   35.26  397.50   18.07  141.68
[...]
 <RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN><RAMAN>

I think I am after one of these below but I am simply not sure what CRYSPLOT is plotting or which ones are written into RAMSPEC.DAT (and what is the difference between first and second run, honestly).

I was wondering if somebody could read this long email, look at the two files and elaborate a little on these results since all the Raman vibrations are plotted at least thrice in each file.

I now have one more problem during the next step, which consists to restart the calculation to obtain the Raman spectrum. In my previous calculations using CPHF I was using the sequence:

FREQCALC
RESTART
INTENS
DIELTENS
5.30029   -0.00000   -0.00000
0.00000    5.30029   -0.00000
0.00000   -0.00000    5.30029
IRSPEC
DAMPFAC
5.0
GAUSS
ENDIR
ENDFREQ

and it was working perfectly, but here I have the following error message:

RESTART FROM  AN INCOMPLETE HESSIAN MATRIX
ERROR **** RESTHES **** RESTART DATA WAS OBTAINED WITH CPHF, USE INTCPHF

Is it possible that the RESTART when using NOINTSYM in the INTCPHF block must be different? I didn't find any lines about NOINTSYM in the USERGUIDE.
Best regards

Xavier

Dear Colleagues,
I hope you're doing well.
I have a question regarding an error I encountered in my calculations using CRYSTAL17 and would appreciate your help.

I attempted to apply an external electric field in the 0-0-1 direction to a bulk structure using the following keywords in my input file:

FIELD
0.00194467
0 0 1

However, I received a syntax error. Please see the attached input input and output files.

Previously, I successfully applied an external electric field to 2D nanostructures using the "FIELDCON" keyword without any issues. However, I encountered this error when working with bulk structures.
I would be grateful for any guidance you can provide.

Best regard,
Masoud

Dear Colleagues,
I am running a CPHF calculation and I have a MPI crash which I do not really understand. In the file fort.87 I have the following error message:
ERROR **** SHELLXNhi_task **** UNABLE TO FIND G' IN NQGSHG
If needed I can provide my input file.
Best regards
Xavier

Dear Crystal users and developers,

I am currently working in the investigation of 3D bulk to 2D surface slab properties.

I actually do not understand when we create 2D surface slabs using SLABCUT keyword, whether the surface slab is directly a free standing slab(i.e.,non-periodic slab with periodicity breaking along the out of plane direction), or it is periodic slab and to break the periodicity we need to create vaccuum along c-axis..

Here is an example of my input geometry:

SLABCUT
0 0 1
1     7
[...]

Since, the in the output z-axis lattice constant is given as 500Angstom.

PS: If it is periodic slab then can anyone guide me to create vaccuum in the c-axis from the input....

Best wishes,
R.Zosiamliana
PSRC
Pachhunga University College

I suppose I have to report this here even though I have been interacting with CRYSTAL support directly. most if not all EOS cases just stop/abort with cryptic messages at the end of all of the iterations, sometimes already into EOS calculation.

TOTAL ENERGY(DFT)(AU)(  2) -1.0219660133484E+04 DE 2.2E-09 tester 2.1E-13
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT EDFT        TELAPSE   143507.65 TCPU   142271.40
corrupted size vs. prev_size while consolidating
corrupted double-linked list

or

SORTING VOLUMES/ENERGIES

    VOLUME (A^3)    ENERGY (a.u.)

    810.125802   -1.023662022986E+04
    829.558185   -1.023663933122E+04
    849.094033   -1.023665162912E+04
    868.935234   -1.023665780851E+04
    880.846516   -1.023665872507E+04
    889.065728   -1.023665819061E+04
    909.486571   -1.023665312286E+04
    930.215794   -1.023664308419E+04
    951.267331   -1.023662850026E+04
corrupted size vs. prev_size
corrupted size vs. prev_size
munmap_chunk(): invalid pointer
corrupted double-linked list
corrupted size vs. prev_size
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer
munmap_chunk(): invalid pointer