[QE-users] Error in routine phq_readin

Thu Jul 15 12:33:52 CEST 2021

Hello,
I think the reference article is PRL 90, 36401. The reason, is that ph.x computes the response in the limit of long waveleght, and assumes that the electric field-matter coupling only comes from the dipoles induced by atoms movements. If you have no gap, the electrons can excite directly.

A very simple way to get some Raman response for metals, would be to compute the derivative of frequency-dependent dielectric tensor using epsilon.x and finite derivatives w.r.t the atomic displacements. You will get different tensors for different Raman laser energies.
However, you will loose all resonant Raman complexity, which requires human-intensive electron-phonon coupling calculations to be accounted correctly. I don't have at hand an article where this is done, or first-hand experience, maybe have a look at PRL 97, 266407 or PRL 97, 187401
hth
--
Lorenzo Paulatto - Paris
On Jul 15 2021, at 11:58 am, Mauro Sgroi <maurofrancesco.sgroi at gmail.com> wrote:
> Dear all,
> sorry for reopening this old post.
> Could you help me suggesting the relevant literature works for the implementation of the Raman calculation?
> I would like to understand better why the calculation can't be done for small band gap or conductor materials.
> Sorry if I'm asking an obvious question.
> Best regards,
> Mauro Sgroi.
>
>
>
> Il giorno mer 19 mag 2021 alle ore 09:31 Lorenzo Paulatto <paulatz at gmail.com (mailto:paulatz at gmail.com)> ha scritto:
> > 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 (mailto: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 (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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