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CRYSTAL

97 Topics 442 Posts

Discuss features, updates, and general use of the CRYSTAL module

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  • SCF, Convergence, Thresholds, Density Functionals, Spin

    17 67
    17 Topics
    67 Posts
    job314
    No, same problem, Alessando, is there something wrong with my structure or something, can you please take a look why convergence problem? 24kaw25, Wheeler B3LYP-D3/pob2-TZVP SLAB 1 6.941300000000 6.048800000000 90.0000000000 116 12 0.000000000000 0.635070000000 7.673917144000 12 0.500000000000 0.364930000000 2.071943048000 7 0.000000000000 0.609540000000 3.622984158000 7 0.500000000000 0.390460000000 9.224958254000 1 0.000000000000 0.759940000000 3.094427258000 1 0.500000000000 0.240060000000 8.696401354000 1 0.000000000000 0.632050000000 4.646197412000 1 0.500000000000 0.367950000000 10.248171508000 1 0.879320000000 0.513920000000 3.398074084000 1 0.620680000000 0.486080000000 9.000048180000 1 0.379320000000 0.486080000000 9.000048180000 1 0.120680000000 0.513920000000 3.398074084000 1 0.000000000000 0.279550000000 9.554850664000 1 0.500000000000 0.720450000000 3.952876568000 1 0.000000000000 0.182760000000 8.058852376000 1 0.500000000000 0.817240000000 2.457242802000 1 0.882340000000 0.018940000000 6.340131146000 1 0.617660000000 0.981060000000 0.738157050000 1 0.382340000000 0.981060000000 0.738157050000 1 0.117660000000 0.018940000000 6.340131146000 1 0.795870000000 0.798940000000 9.837719736000 1 0.704130000000 0.201060000000 4.235745640000 1 0.295870000000 0.201060000000 4.235745640000 1 0.204130000000 0.798940000000 9.837719736000 1 0.677570000000 0.842940000000 8.468575104000 1 0.822430000000 0.157060000000 2.866601008000 1 0.177570000000 0.157060000000 2.866601008000 1 0.322430000000 0.842940000000 8.468575104000 1 0.751930000000 0.380470000000 6.186667384000 1 0.748070000000 0.619530000000 0.584693288000 1 0.251930000000 0.619530000000 0.584693288000 1 0.248070000000 0.380470000000 6.186667384000 1 0.680690000000 0.630540000000 6.048513546000 1 0.819310000000 0.369460000000 0.446539450000 1 0.180690000000 0.369460000000 0.446539450000 1 0.319310000000 0.630540000000 6.048513546000 15 0.000000000000 0.992450000000 0.635361846000 15 0.500000000000 0.007550000000 6.237335942000 8 0.000000000000 0.009990000000 2.188225566000 8 0.500000000000 0.990010000000 7.790199662000 8 0.000000000000 0.227470000000 0.000000000000 8 0.500000000000 0.772530000000 5.601974096000 8 0.815480000000 0.869250000000 0.164399422000 8 0.684520000000 0.130750000000 5.766373518000 8 0.315480000000 0.130750000000 5.766373518000 8 0.184520000000 0.869250000000 0.164399422000 8 0.000000000000 0.321630000000 8.585586666000 8 0.500000000000 0.678370000000 2.983612570000 8 0.000000000000 0.961380000000 6.819842098000 8 0.500000000000 0.038620000000 1.217868002000 8 0.775010000000 0.741730000000 8.897617498000 8 0.724990000000 0.258270000000 3.295643402000 8 0.275010000000 0.258270000000 3.295643402000 8 0.224990000000 0.741730000000 8.897617498000 8 0.795320000000 0.537080000000 6.309146776000 8 0.704680000000 0.462920000000 0.707172680000 8 0.295320000000 0.462920000000 0.707172680000 8 0.204680000000 0.537080000000 6.309146776000 12 0.000055181143 0.642423246648 18.952805694939 12 0.499968712070 0.359091331327 13.316951631404 7 0.999972419819 0.607922549871 14.811931178503 7 0.500032820915 0.374493259165 20.607875452763 1 0.999967775128 0.761035687659 14.285224372371 1 0.500024408367 0.231282387067 19.980070581145 1 0.000049335267 0.630999080449 15.834297557834 1 0.500035578757 0.323113627197 21.592895058969 1 0.878965402060 0.512403220987 14.584972088385 1 0.621417580147 0.473429110408 20.448901068640 1 0.378637955989 0.473419664325 20.449096362978 1 0.120958490217 0.512389524338 14.584662707152 1 0.000038262428 0.286971264697 20.839026174200 1 0.499976846001 0.719030459798 15.208615937423 1 0.000031652857 0.183720331388 19.368757970078 1 0.499962587461 0.812393898264 13.708071297047 1 0.881129385187 0.025384175065 17.701709365846 1 0.618303319337 0.976323476423 12.023082502655 1 0.381680681554 0.976326416490 12.023029151635 1 0.118902081576 0.025399879088 17.701715179654 1 0.808205372618 0.815305089745 21.141212571392 1 0.705829500597 0.198701057668 15.514284350783 1 0.294143703130 0.198674577330 15.514249459923 1 0.191805105872 0.815194713566 21.140381020646 1 0.673115382056 0.844941364529 19.846899953099 1 0.823923510617 0.151506479347 14.146206321119 1 0.176023131841 0.151469318362 14.146216910114 1 0.327023452141 0.845010844051 19.846534283710 1 0.750367862943 0.386439470346 17.517960498796 1 0.749049653505 0.616905692785 11.854132909652 1 0.250894103625 0.616910590766 11.854150510245 1 0.249431259009 0.386569920248 17.514616398008 1 0.679248141518 0.637305821880 17.359340307128 1 0.820585570635 0.365779754992 11.718391108508 1 0.179348008233 0.365782935954 11.718380956392 1 0.320603511775 0.637411081575 17.355827105892 15 0.999982619790 0.989769973894 11.912791195026 15 0.500034066777 0.010109737474 17.586160551526 8 0.999977130250 0.008378372796 13.482219637594 8 0.500051774355 0.985803116254 19.155427625100 8 0.999972597569 0.224666739494 11.289761779305 8 0.500062864578 0.777524735121 16.932581966277 8 0.815197855894 0.866439171059 11.462825873575 8 0.684945889534 0.134772823386 17.153151542429 8 0.315114506494 0.134773647764 17.153214140889 8 0.184779657134 0.866458207976 11.462864231870 8 0.000168617074 0.326193905357 19.885342783193 8 0.499945718642 0.674248819743 14.254174402631 8 0.000017024920 0.969882792128 18.193667353551 8 0.499990453186 0.031286049422 12.518851429605 8 0.773875725590 0.744231064657 20.285639546306 8 0.725152330839 0.252886404241 14.580031105178 8 0.274798811878 0.252853533207 14.580022853290 8 0.226270437836 0.744208214236 20.284780629094 8 0.793051733553 0.543556473262 17.649841236387 8 0.707489281917 0.460063723256 12.013962650601 8 0.292446148266 0.460065205509 12.013963248493 8 0.206746930953 0.543696608054 17.645732574538 FREQCALC PREOPTGEOM ATOMONLY FRAGMENT 58 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ENDOPT END BASISSET POB-DZVP-REV2 DFT PBE-D3 XLGRID END TOLINTEG 7 7 7 9 20 SHRINK 2 2 NODIIS LEVSHIFT 10 1 FMIXING 80 BIPOSIZE 60202400 EXCHSIZE 60202400 TOLDEE 10 END

  • Input Format, Pseudopotentials

    7 31
    7 Topics
    31 Posts
    job314
    still... Bunch of conducting state errors... See my other question I posted yesterday TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 34.62 TCPU 27.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 48.22 TCPU 40.80 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 48.96 TCPU 41.53 NUMERICALLY INTEGRATED DENSITY 520.0000438871 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 50.47 TCPU 43.02 CYC 0 ETOT(AU) -5.435702682558E+03 DETOT -5.44E+03 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 50.54 TCPU 43.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 67.01 TCPU 59.44 INSULATING STATE TOP OF VALENCE BANDS - BAND 260; K 4; EIG -3.5407947E-01 AU TOP OF VALENCE BANDS - BAND 260; K 1; EIG -3.5465882E-01 AU BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -9.7720242E-02 AU INDIRECT ENERGY BAND GAP: 6.9759 eV TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 67.20 TCPU 59.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 67.21 TCPU 59.64 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 82.51 TCPU 74.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 83.25 TCPU 75.45 NUMERICALLY INTEGRATED DENSITY 520.0000477011 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 84.82 TCPU 77.01 CYC 1 ETOT(AU) -5.426772006556E+03 DETOT 8.93E+00 tst 0.00E+00 PX 1.00E+00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 85.84 TCPU 78.03 DIIS TEST: 0.21039E+02 AT SCF CYCLE 1 - MIX 30 % TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 88.64 TCPU 80.80 POSSIBLY CONDUCTING STATE - EFERMI(AU) -7.6647369E-02 (RES. CHARGE 0.00E+00;IT. 0) TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 88.82 TCPU 80.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 88.83 TCPU 80.99

  • Internal Coordinates, Constraints, Convergence

    13 57
    13 Topics
    57 Posts
    fbodo
    I honestly don't know, because when I tried to use your .f34 with the input you provided the FREQCALC was starting without any issue.

  • Hessian, Phonons, Quasi-Harmonic Approximation, Anharmonic Force Constants

    7 33
    7 Topics
    33 Posts
    job314
    Also, is there a way to restart calculations since I want to run for a series of increasing temperatures?

  • Harmonic and Anharmonic Vibrational Spectra, Born Tensor, Raman Activities, Phonon Density-of-States

    17 83
    17 Topics
    83 Posts
    leszek_malec
    Dear Developers, I've recently encountered issues in calculating Raman intensities for huge systems. I have a series of huge structures with low symmetry, and for each of them I successfully performed geometry optimization and frequency computations (no imaginary modes, after some refinement of computational conditions). For each of them, without any problem, I used the RESTART option to obtain IR intensities and spectra with CPHF. However, when I tried to calculate the Raman intensities and spectra using the same .freqinfo files, I succeeded only for some of them. Used keywords: FREQCALC RESTART ANALYSIS INTRAMAN INTCPHF FMIXING 30 MAXCYCLE 400 TOLALPHA 4 END DIELTENS 2.508762 0.00 0.00 0.00 2.529189 0.00 0.00 0.00 2.807502 RAMANEXP 20 532 RAMSPEC END END END I did several trials with different computational resources used (up to 16 nodes/2.8 TiB of mem). In all trials, computations proceeded properly for several hours, but always broke at the moment when the matrix of second hyperpolarizabilities should be written into the .out, without giving any informative error message -> see the attached .out file C6O6I2.out . The .freqinfo file is to big to be attached here, but I can share it, if needed. Do you have an idea what can be the problem?

  • Strain, Elastic Tensor, Seismic Waves Velocities

    5 18
    5 Topics
    18 Posts
    aerba
    Hi, The keyword PRESSURE requires the keyword PREOPTGEOM to pre-optimize the structure at the desired pressure of 15 GPa. It is recommended to increase the level of printing in the output with the PRINT keyword to better see what is happening. Please, try with the following input: ELASTCON PRINT PREOPTGEOM PRESSURE 15 END END and let me know what you get.

  • Stress Tensor

    3 29
    3 Topics
    29 Posts
    Aleksand75
    Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.

  • Two-Component Spinors, Non-Collinear Magnetisation, Spin and Particle Currents

    6 29
    6 Topics
    29 Posts
    aerba
    Let me just add that we do have a development version of the code for HSE+SOC, which we plan to include in the next release.

  • Input Format, Symmetry, Manipulation, Slabs, Nanotubes, Fullerenes, Helices

    11 50
    11 Topics
    50 Posts
    aerba
    Hi Jonas, I see from your input that you are scanning along mode number 12 (with positive harmonic frequency of ~66 inverse centimeters). Have you tried scanning along mode 1 (with "negative" harmonic frequency of ~-14 inverse centimeters)?

  • Electric Field, Polarizability, Dielectric Tensor, Hyper-Polarizabilities

    5 25
    5 Topics
    25 Posts
    aerba
    Excellent, thank you for the quick feedback.

  • Questions that do not fit in other categories

    6 20
    6 Topics
    20 Posts
    aerba
    Hi, While there is no option to estimate the necessary memory, there are a couple of advanced printing options to monitor the memory used step-by-step throughout the calculation. Please, refer to the MEMOPRT and MEMOPRT2 keywords in the User's Manual. Let me know if this helps,