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Correction, I tried my last suggestion and, I do not understand why, volume changes when running CVOLOPT. The name implies that volume will be constant but it is not, it changes, which defeats the purpose of me wanting to keep volume fixed and finding the optimal lattice parameters for that volume
INFORMATION **** CVOLOPT **** CONSTANT VOLUME OPTIMIZATION
Alessandro, I am having a blast finding the volume of the crystals using EOS which I can then use for supercell etc. I was wondering about the technically correct sequence here:
-I run EOS, it prints
SORTING VOLUMES/ENERGIES
VOLUME (A^3) ENERGY (a.u.)
443.177886 -2.716943460865E+03
451.049595 -2.716949077158E+03
458.957263 -2.716952819603E+03
466.951330 -2.716954739628E+03
471.547619 -2.716955035989E+03
475.033963 -2.716954889255E+03
483.208420 -2.716953349891E+03
491.475047 -2.716950220038E+03
499.836229 -2.716945606438E+03
+++++++ FITTING USING ALL POINTS +++++++
USERS OF THIS EOS MODULE SHOULD KINDLY CITE THE FOLLOWING REFERENCE:
A. Erba, A. Mahmoud, D. Belmonte and R. Dovesi, J. Chem. Phys., 140, 124703 (2014)
MURNAGHAN 1944 471.7053 -2716.95501994 53.34 3.41
BIRCH-MURNAGHAN 1947 471.7038 -2716.95502102 53.40 3.42
POIRIER-TARANTOLA 1998 471.7006 -2716.95502119 53.41 3.43
VINET 1987 471.7019 -2716.95502111 53.40 3.43
THIRD ORDER POLYNOMIAL 471.6937 -2716.95502707 53.73
FOURTH ORDER POLYNOMIAL 471.6893 -2716.95503729 54.28
FIFTH ORDER POLYNOMIAL 471.6651 -2716.95503712 54.28
Now, is there a trick to make software plots lattice parameters for that minimum volume? I could not find any
Since I could not find any, I take the two lattice parameters around that lowest energy volume and extrapolate lattice parameters to it. My second question then is - should I run one more CVOLOPT using that EOS lowest volume extrapolated lattice parameters to arrive to something that is not only lowest volume, but also optimal lattice parameters for that volume OR whatever comes out from EOS is already optimal lattice parameters for that minimal volume?
thank you
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
Output file form tutorialsslab_b3_f_frag.out
Having problems here:
Animation of vibrational modes and Simulated IR/Raman spectra with CRYSTAL
This is the output.out output file
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
INPUT (2).d12 Input and output.out output
Sorry Filippo, you are right - but the error is still there. I initially calculated fragment of 10 atoms but in the list I gave 11 atoms (I think this needs to be fixed since it should have returned the input error)
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 it worked but then I tried calculating it for 11 atoms and the error occurred
EXTERNAL
FREQCALC
FRAGMENT
11
9 106 131 175 191 192 193 194 195 196 197
INTENS
INTRAMAN
INTCPHF
END
ENDFREQ
END
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
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.