[QE-users] Error in routine phq_readin

Wed May 19 09:31:20 CEST 2021

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 <maurofrancesco.sgroi at gmail.com> 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 <maurofrancesco.sgroi at gmail.com (mailto:maurofrancesco.sgroi at gmail.com)> 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 <paulatz at gmail.com (mailto:paulatz at gmail.com)> 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 <maurofrancesco.sgroi at gmail.com (mailto:maurofrancesco.sgroi at gmail.com)> 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 users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)
> > > > 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 users at lists.quantum-espresso.org (mailto:users at lists.quantum-espresso.org)
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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