You can easily edit RamanIR subroutine in LR_Modules/dynmat_sub.f90 to print large Raman cross-sections correctly, i.e. you can change write (6,'(i5,f10.2,2f10.4,f15.4,f10.4)') to something like write (6,'(i5,f14.2,2f14.4,f20.4,f14.4)') the question remains if yours sections make sense, as the theory is (if I remember correctly) in the static limit and will not work correctly for small gap. If you are just trying to determine which modes are or are not active in a not-quite-symmetric crystal, it could be enough. Otherwise, reducing the "dek" parameter may help to avoid that finite difference derivatives over k-points jump from one band to another (check directly in the dynamical matrix file, if the Raman matrix converges)
-- Lorenzo Paulatto - Paris On May 18 2021, at 4:09 pm, Mauro Sgroi <[email protected]> wrote: > Dear all, > I performed the calculation of Raman response on Li2TiS3. > The output of dynmat.x contains some *****. > So I'm not sure everything went correctly. > Could you please advise me on this point? > My ph.x input is: > > > Normal modes for LTS > &inputph > prefix='LTS' > outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS' > fildyn='dmat.lts' > amass(1)=6.941 > amass(2)=47.867 > amass(3)=32.06 > tr2_ph=1.0d-14 > epsil=.false. > lraman=.true. > trans=.true. > asr=.true. > / > 0.0 0.0 0.0 > > > The dynmat.x output is below. > Thanks a lot and best regards, > Mauro. > > Program DYNMAT v.6.7MaX starts on 18May2021 at 14:14:37 > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 56 processors > MPI processes distributed on 2 nodes > R & G space division: proc/nbgrp/npool/nimage = 56 > > Reading Dynamical Matrix from file > /workhpc/FCA/FCA_CRF_STRUT/sgroi/spider/disorder/raman/LTS_1292_simm_ph_1125223/dmat.lts > ...Force constants read > ...epsilon and Z* read > ...Raman cross sections read > A direction for q was not specified:TO-LO splitting will be absent > > Polarizability (A^3 units) > multiply by 0.001372 for Clausius-Mossotti correction > ************ 0.000000 0.000000 > 0.000000************ 0.000000 > 0.000000 0.000000************ > > IR activities are in (D/A)^2/amu units > Raman activities are in A^4/amu units > multiply Raman by 0.000002 for Clausius-Mossotti correction > > # mode [cm-1] [THz] IR Raman depol.fact > 1 -203.82 -6.1104 0.0000 0.0000 0.0446 > 2 -203.82 -6.1104 0.0000 0.0000 0.0471 > 3 -203.82 -6.1104 0.0000 0.0000 0.0026 > 4 -171.56 -5.1434 0.0000 0.0000 0.0690 > 5 -171.56 -5.1434 0.0000 0.0000 0.6894 > 6 -96.45 -2.8916 0.0688 0.0000 0.0583 > 7 -96.45 -2.8916 0.0688 0.0000 0.0437 > 8 -96.45 -2.8916 0.0688 0.0000 0.1033 > 9 -87.26 -2.6160 0.0000*************** 0.7500 > 10 -87.26 -2.6160 0.0000*************** 0.7500 > 11 -87.26 -2.6160 0.0000*************** 0.7500 > 12 -55.85 -1.6743 0.1865 0.0000 0.1152 > 13 -55.85 -1.6743 0.1865 0.0000 0.0240 > 14 -55.85 -1.6743 0.1865 0.0000 0.0315 > 15 48.66 1.4587 0.0000 0.0000 0.4895 > 16 48.66 1.4587 0.0000 0.0000 0.3789 > 17 48.66 1.4587 0.0000 0.0000 0.4825 > 18 53.37 1.6000 0.0000*************** 0.7500 > 19 53.37 1.6000 0.0000*************** 0.7500 > 20 53.37 1.6000 0.0000*************** 0.7500 > 21 66.49 1.9933 0.0000 0.0000 0.3844 > 22 66.49 1.9933 0.0000 0.0000 0.6394 > 23 66.49 1.9933 0.0000 0.0000 0.0280 > 24 74.33 2.2282 0.0000 0.0000 0.5755 > 25 74.33 2.2282 0.0000 0.0000 0.0468 > 26 74.33 2.2282 0.0000 0.0000 0.0004 > 27 75.33 2.2584 10.9827 0.0000 0.1195 > 28 75.33 2.2584 10.9827 0.0000 0.0807 > 29 75.33 2.2584 10.9827 0.0000 0.1219 > 30 82.26 2.4660 0.0000*************** 0.7500 > 31 82.26 2.4660 0.0000*************** 0.7500 > 32 82.26 2.4660 0.0000*************** 0.7500 > 33 82.70 2.4794 0.3903 0.0000 0.6775 > 34 82.70 2.4794 0.3903 0.0000 0.1438 > 35 82.70 2.4794 0.3903 0.0000 0.7137 > 36 109.56 3.2846 0.0000 0.0000 0.0240 > 37 109.56 3.2846 0.0000 0.0000 0.7465 > 38 109.56 3.2846 0.0000 0.0000 0.0211 > 39 113.76 3.4104 0.0000 0.0000 0.0018 > 40 113.76 3.4104 0.0000 0.0000 0.0971 > 41 125.29 3.7560 0.0000 0.0000 0.6289 > 42 125.72 3.7689 0.0000 0.0000 0.0914 > 43 125.72 3.7689 0.0000 0.0000 0.3137 > 44 125.72 3.7689 0.0000 0.0000 0.7290 > 45 128.01 3.8376 0.0000*************** 0.7500 > 46 128.01 3.8376 0.0000*************** 0.7500 > 47 130.81 3.9216 5.1099 0.0000 0.1490 > 48 130.81 3.9216 5.1099 0.0000 0.4817 > 49 130.81 3.9216 5.1099 0.0000 0.4423 > 50 141.66 4.2468 0.0000 0.0000 0.7302 > 51 141.66 4.2468 0.0000 0.0000 0.2103 > 52 141.66 4.2468 0.0000 0.0000 0.0873 > 53 147.03 4.4080 0.0000*************** 0.7500 > 54 147.03 4.4080 0.0000*************** 0.7500 > 55 147.03 4.4080 0.0000*************** 0.7500 > 56 148.81 4.4613 51.0029 0.0000 0.0780 > 57 148.81 4.4613 51.0029 0.0000 0.7235 > 58 148.81 4.4613 51.0029 0.0000 0.3316 > 59 152.81 4.5810 0.0000 0.0000 0.0221 > 60 161.24 4.8338 0.0000 0.0000 0.7343 > 61 161.24 4.8338 0.0000 0.0000 0.1435 > 62 161.24 4.8338 0.0000 0.0000 0.6876 > 63 161.54 4.8428 0.0000*************** 0.7500 > 64 161.54 4.8428 0.0000*************** 0.7500 > 65 161.54 4.8428 0.0000*************** 0.7500 > 66 162.99 4.8865 59.5231 0.0000 0.6788 > 67 162.99 4.8865 59.5231 0.0000 0.7385 > 68 162.99 4.8865 59.5231 0.0000 0.1309 > 69 165.88 4.9730 0.0000*************** 0.7500 > 70 165.88 4.9730 0.0000*************** 0.7500 > 71 166.26 4.9844 0.0000 0.0000 0.2318 > 72 166.26 4.9844 0.0000 0.0000 0.5836 > 73 166.26 4.9844 0.0000 0.0000 0.4044 > 74 166.57 4.9937 0.0000 0.0000 0.7472 > 75 166.57 4.9937 0.0000 0.0000 0.1073 > 76 174.41 5.2286 0.0000*************** 0.7500 > 77 174.41 5.2286 0.0000*************** 0.7500 > 78 188.56 5.6528 0.0708 0.0000 0.0000 > 79 188.56 5.6528 0.0708 0.0000 0.0000 > 80 188.56 5.6528 0.0708 0.0000 0.0000 > 81 189.62 5.6846 0.0000*************** 0.0000 > 82 195.24 5.8531 27.0529 0.0000 0.0014 > 83 195.24 5.8531 27.0529 0.0000 0.0017 > 84 195.24 5.8531 27.0529 0.0000 0.1376 > 85 200.54 6.0120 0.0000*************** 0.7500 > 86 200.54 6.0120 0.0000*************** 0.7500 > 87 200.54 6.0120 0.0000*************** 0.7500 > 88 201.99 6.0554 0.0000 0.0000 0.0689 > 89 201.99 6.0554 0.0000 0.0000 0.0737 > 90 201.99 6.0554 0.0000 0.0000 0.0027 > 91 205.73 6.1675 0.0000*************** 0.7500 > 92 205.73 6.1675 0.0000*************** 0.7500 > 93 209.84 6.2909 0.0000 0.0000 0.0370 > 94 209.84 6.2909 0.0000 0.0000 0.0034 > 95 209.84 6.2909 0.0000 0.0000 0.0009 > 96 213.97 6.4147 0.0000*************** 0.7500 > 97 213.97 6.4147 0.0000*************** 0.7500 > 98 213.97 6.4147 0.0000*************** 0.7500 > 99 214.48 6.4299 0.0000*************** 0.0000 > 100 223.03 6.6863 246.1916 0.0000 0.0000 > 101 223.03 6.6863 246.1916 0.0000 0.0000 > 102 223.03 6.6863 246.1916 0.0000 0.0000 > 103 223.12 6.6888 0.0000*************** 0.0000 > 104 225.35 6.7559 0.0000*************** 0.7500 > 105 225.35 6.7559 0.0000*************** 0.7500 > 106 229.33 6.8750 0.0000 0.0000 0.0032 > 107 236.96 7.1039 0.0000 0.0000 0.0052 > 108 236.96 7.1039 0.0000 0.0000 0.0018 > 109 237.44 7.1182 0.0000*************** 0.7500 > 110 237.44 7.1182 0.0000*************** 0.7500 > 111 243.43 7.2979 0.6900 0.0000 0.0187 > 112 243.43 7.2979 0.6900 0.0000 0.0025 > 113 243.43 7.2979 0.6900 0.0000 0.0585 > 114 247.34 7.4151 0.0000 0.0000 0.0062 > 115 247.34 7.4151 0.0000 0.0000 0.0021 > 116 247.34 7.4151 0.0000 0.0000 0.0025 > 117 268.74 8.0566 2.2052 0.0000 0.0266 > 118 268.74 8.0566 2.2052 0.0000 0.0054 > 119 268.74 8.0566 2.2052 0.0000 0.0040 > 120 269.29 8.0732 0.0000 0.0000 0.0034 > 121 269.29 8.0732 0.0000 0.0000 0.5315 > 122 269.29 8.0732 0.0000 0.0000 0.0008 > 123 274.44 8.2276 62.0341 0.0000 0.0168 > 124 274.44 8.2276 62.0341 0.0000 0.0343 > 125 274.44 8.2276 62.0341 0.0000 0.6886 > 126 275.83 8.2692 0.0000*************** 0.7500 > 127 275.83 8.2692 0.0000*************** 0.7500 > 128 275.83 8.2692 0.0000*************** 0.7500 > 129 290.33 8.7040 0.0000*************** 0.0000 > 130 291.86 8.7497 0.0000 0.0000 0.0000 > 131 293.27 8.7919 0.0000*************** 0.0000 > 132 294.57 8.8309 2.8472 0.0000 0.0002 > 133 294.57 8.8309 2.8472 0.0000 0.0000 > 134 294.57 8.8309 2.8472 0.0000 0.0001 > 135 296.28 8.8823 0.0000 0.0000 0.0003 > 136 296.28 8.8823 0.0000 0.0000 0.0350 > 137 296.28 8.8823 0.0000 0.0000 0.0032 > 138 300.23 9.0006 0.0000*************** 0.7500 > 139 300.23 9.0006 0.0000*************** 0.7500 > 140 308.69 9.2544 0.0000*************** 0.7500 > 141 308.69 9.2544 0.0000*************** 0.7500 > 142 308.69 9.2544 0.0000*************** 0.7500 > 143 310.57 9.3108 0.0000 0.0000 0.0037 > 144 314.66 9.4333 0.4477 0.0000 0.0025 > 145 314.66 9.4333 0.4477 0.0000 0.0810 > 146 314.66 9.4333 0.4477 0.0000 0.0833 > 147 333.94 10.0111 0.0000*************** 0.0000 > 148 335.37 10.0542 0.0000*************** 0.7500 > 149 335.37 10.0542 0.0000*************** 0.7500 > 150 336.93 10.1008 0.0000*************** 0.7500 > 151 336.93 10.1008 0.0000*************** 0.7500 > 152 336.93 10.1008 0.0000*************** 0.7500 > 153 341.84 10.2482 0.0000 0.0000 0.0001 > 154 358.11 10.7359 92.9430 0.0000 0.0002 > 155 358.11 10.7359 92.9430 0.0000 0.0010 > 156 358.11 10.7359 92.9430 0.0000 0.0018 > 157 359.66 10.7825 0.0000 0.0000 0.3999 > 158 359.66 10.7825 0.0000 0.0000 0.4718 > 159 359.66 10.7825 0.0000 0.0000 0.2722 > 160 370.14 11.0965 0.0000 0.0000 0.1442 > 161 370.14 11.0965 0.0000 0.0000 0.0046 > 162 370.14 11.0965 0.0000 0.0000 0.0016 > > DYNMAT : 0.12s CPU 0.16s WALL > > This run was terminated on: 14:14:37 18May2021 > =------------------------------------------------------------------------------= > JOB DONE. > =------------------------------------------------------------------------------= > > > > > Il giorno mar 11 mag 2021 alle ore 15:12 Mauro Sgroi > <[email protected] (mailto:[email protected])> ha > scritto: > > Dear Lorenzo, > > I've resent the calculation with fixed occupations. > > It is working now. > > Thanks a lot and best regards, > > Mauro Sgroi. > > > > > > > > Il giorno lun 10 mag 2021 alle ore 22:58 Lorenzo Paulatto > > <[email protected] (mailto:[email protected])> ha scritto: > > > Hello, > > > I suspect you cannot do Raman with tetrahedra, i.e. only > > > occupations="fixed" works. If you really need to use tetrahedra to have > > > the scf converge, I think you may follow it with an nscf calculation with > > > fixed occupation. There is a risk getting some divergency in the Raman > > > tensor, but if the CPU time is not prohibitive, it is worth a try. > > > > > > cheers > > > -- > > > Lorenzo Paulatto - Paris > > > > > > On May 10 2021, at 10:48 pm, Mauro Sgroi <[email protected] > > > (mailto:[email protected])> wrote: > > > > Dear QE users, > > > > I'm trying to calculate the Raman response of the cubic Li2TiS3 > > > > material. > > > > I'm using LDA, NC pseudopotentials and the tetrahedra method. > > > > > > > > When I run ph.x I get the error message: > > > > > > > > Error in routine phq_readin (1): > > > > no elec. field with metals > > > > > > > > even if I'm not using a smearing and I set epsil=.false. > > > > > > > > Below are my input files. > > > > Could please give me advice? > > > > > > > > Thank you and best regards, > > > > Mauro Sgroi > > > > Centro Ricerche FIAT > > > > > > > > Italy > > > > > > > > > > > > Normal modes for LTS > > > > &inputph > > > > prefix='LTS' > > > > outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS' > > > > fildyn='dmat.lts' > > > > amass(1)=6.941 > > > > amass(2)=47.867 > > > > amass(3)=32.06 > > > > tr2_ph=1.0d-14 > > > > epsil=.false. > > > > lraman=.true. > > > > trans=.true. > > > > asr=.true. > > > > / > > > > 0.0 0.0 0.0 > > > > > > > > > > > > > > > > &CONTROL > > > > title = 'Li2TiS3' > > > > pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO/ONCV' > > > > prefix = 'LTS' > > > > outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS' > > > > calculation = 'scf' > > > > disk_io = 'default' > > > > / > > > > &SYSTEM > > > > ibrav = 0 > > > > A = 10.736 > > > > nat = 54 > > > > ntyp = 3 > > > > ecutwfc = 100 > > > > ecutrho = 400 > > > > occupations = 'tetrahedra_opt' > > > > input_dft = 'LDA' > > > > > > > > / > > > > &ELECTRONS > > > > electron_maxstep = 200 > > > > conv_thr = 1.0D-9 > > > > startingpot = 'atomic' > > > > startingwfc = 'atomic' > > > > mixing_mode = 'plain' > > > > mixing_beta = 0.1 > > > > diagonalization = 'david' > > > > diago_david_ndim = 4 > > > > / > > > > > > > > ATOMIC_SPECIES > > > > Li 6.941 Li_ONCV_PBE-1.2.upf > > > > Ti 47.867 Ti_ONCV_PBE-1.2.upf > > > > S 32.06 S_ONCV_PBE-1.2.upf > > > > > > > > K_POINTS {automatic} > > > > 5 5 5 1 1 1 > > > > > > > > CELL_PARAMETERS {alat} > > > > 0.000000 0.707107 0.707107 > > > > 0.707107 0.000000 0.707107 > > > > 0.707107 0.707107 0.000000 > > > > > > > > ATOMIC_POSITIONS {CRYSTAL} > > > > S 0.1593887455 0.1593887455 0.1593887455 > > > > S 0.8333333130 0.8333333130 0.8333333130 > > > > S 0.1714035391 0.1714035391 0.4952631329 > > > > S 0.8333333130 0.8333333130 0.4946417274 > > > > S 0.1714035391 0.4952631329 0.1714035391 > > > > S 0.8333333130 0.4946417274 0.8333333130 > > > > S 0.4952631329 0.1714035391 0.1714035391 > > > > S 0.4946417274 0.8333333130 0.8333333130 > > > > S 0.1720249296 0.8333333130 0.8333333130 > > > > > > > > S 0.4952631329 0.1714035391 0.4952631329 > > > > S 0.1720249296 0.8333333130 0.4946417274 > > > > S 0.4952631329 0.4952631329 0.1714035391 > > > > S 0.1720249296 0.4946417274 0.8333333130 > > > > S 0.8551670924 0.1593887455 0.1593887455 > > > > S 0.8333333130 0.1720249296 0.8333333130 > > > > S 0.1714035391 0.4952631329 0.4952631329 > > > > S 0.8333333130 0.1720249296 0.4946417274 > > > > S 0.1593887455 0.8551670924 0.1593887455 > > > > S 0.4946417274 0.1720249296 0.8333333130 > > > > S 0.8333333130 0.8333333130 0.1720249296 > > > > S 0.1593887455 0.1593887455 0.8551670924 > > > > S 0.8333333130 0.4946417274 0.1720249296 > > > > S 0.4946417274 0.8333333130 0.1720249296 > > > > S 0.5072779265 0.5072779265 0.8114995336 > > > > S 0.8114995336 0.5072779265 0.5072779265 > > > > S 0.5072779265 0.8114995336 0.5072779265 > > > > S 0.5072779265 0.5072779265 0.5072779265 > > > > Ti -0.0050323800 -0.0050323800 -0.0050323800 > > > > Ti 0.3484304831 -0.0050323800 -0.0050323800 > > > > Ti -0.0050323800 0.3484304831 -0.0050323800 > > > > Ti -0.0050323800 -0.0050323800 0.3484304831 > > > > Ti 0.6716990670 0.6716990670 0.3182362029 > > > > Ti 0.3182362029 0.6716990670 0.6716990670 > > > > Ti 0.6716990670 0.3182362029 0.6716990670 > > > > Ti 0.6716990670 0.6716990670 0.6716990670 > > > > Ti 0.3333333430 0.3333333430 0.3333333430 > > > > Li 0.3333333430 0.3333333430 0.6458068818 > > > > Li 0.6458068818 0.3333333430 0.3333333430 > > > > Li 0.3333333430 0.6458068818 0.3333333430 > > > > Li 0.0208598052 0.6458068818 0.3333333430 > > > > Li 0.0208598052 0.3333333430 0.3333333430 > > > > Li 0.0208598052 0.3333333430 0.6458068818 > > > > Li 0.6458068818 0.0208598052 0.3333333430 > > > > Li 0.3333333430 0.0208598052 0.6458068818 > > > > Li 0.3333333430 0.0208598052 0.3333333430 > > > > Li 0.3333333430 0.3333333430 0.0208598052 > > > > Li 0.3333333430 0.6458068818 0.0208598052 > > > > Li 0.6458068818 0.3333333430 0.0208598052 > > > > Li 0.6721036660 -0.0054369790 -0.0054369790 > > > > Li -0.0054369790 0.6721036660 -0.0054369790 > > > > Li -0.0054369790 -0.0054369790 0.6721036660 > > > > Li 0.6721036660 -0.0054369790 0.6721036660 > > > > Li 0.6721036660 0.6721036660 -0.0054369790 > > > > Li -0.0054369790 0.6721036660 0.6721036660 > > > > > > > > > > > > _______________________________________________ > > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > > > (http://www.max-centre.eu)) > > > > users mailing list [email protected] > > > > (mailto:[email protected]) > > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > _______________________________________________ > > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu > > > (http://www.max-centre.eu)) > > > users mailing list [email protected] > > > (mailto:[email protected]) > > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
