<div dir="ltr"><div>Hello<br>I'm trying to obtain the NMR spectrum of ethanol using the gipaw.x program. I managed to install gipaw.x in the espresso-5.4.0 version. I think it is working fine. But I can not find any tutorial that explains how to extract the spectrum from the output file.<br><br>My input is:<br>------------------------------------------------------------------------------------<br>&inputgipaw<br>        job = 'nmr'<br>        tmp_dir = './'<br>        q_gipaw = 0.01<br>        spline_ps = .true.<br>        use_nmr_macroscopic_shape = .true.<br>/<br>-------------------------------------------------------------------------------------<br><br>And the output:<br>-------------------------------------------------------------------------------------<br><br>     Program QE v.5.4.0 starts on 12May2016 at  8:28:47 <br><br>     This program is part of the open-source Quantum ESPRESSO suite<br>     for quantum simulation of materials; please cite<br>         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>          URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br>     in publications or presentations arising from this work. More details at<br>     <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br>     Parallel version (MPI), running on     1 processors<br><br>     ***** This is GIPAW svn revision unknown      *****<br><br>     Parallelizing q-star over 1 images<br><br>     Reading data from directory:<br>     ./pwscf.save<br><br>   Info: using nr1, nr2, nr3 values from input<br><br>   Info: using nr1, nr2, nr3 values from input<br><br>     IMPORTANT: XC functional enforced from input :<br>     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)<br>     Any further DFT definition will be discarded<br>     Please, verify this is what you really want<br><br><br>     G-vector sticks info<br>     --------------------<br>     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW<br>     Sum         641     641    193                12053    12053    2103<br><br><br>     Subspace diagonalization in iterative solution of the eigenvalue problem:<br>     a serial algorithm will be used<br><br>     GIPAW projectors -----------------------------------------------<br>     atom=  H    l=0  rc=    1.2000  rs=    0.8000<br>     atom=  H    l=0  rc=    1.2000  rs=    0.8000<br>     projs nearly linearly dependent: l=0  n1,n2= 1, 2  s= -0.99707079<br><br>     atom=  C    l=0  rc=    1.7500  rs=    1.1667<br>     atom=  C    l=0  rc=    1.7500  rs=    1.1667<br>     atom=  C    l=1  rc=    1.7500  rs=    1.1667<br>     atom=  C    l=1  rc=    1.7500  rs=    1.1667<br>     projs nearly linearly dependent: l=1  n1,n2= 1, 2  s= -0.99430547<br><br>     atom=  O    l=0  rc=    1.4500  rs=    0.9667<br>     atom=  O    l=0  rc=    1.4500  rs=    0.9667<br>     atom=  O    l=1  rc=    1.4500  rs=    0.9667<br>     atom=  O    l=1  rc=    1.4500  rs=    0.9667<br>     projs nearly linearly dependent: l=1  n1,n2= 1, 2  s= -0.99382826<br>     -----------------------------------------------------------------<br><br><br>     smearing ngauss=   0  degauss=  0.0050 Ry<br>     alpha_pv=     27.9815 eV<br><br>     GIPAW job: nmr                                                                             <br>     NMR macroscopic correction: yes<br>             0.6667          0.0000          0.0000<br>             0.0000          0.6667          0.0000<br>             0.0000          0.0000          0.6667<br><br><br>     Largest allocated arrays     est. size (Mb)     dimensions<br>        KS wavefunctions at k           0.31 Mb     (    1472,   14)<br>        KS wavefunctions at k+q         0.31 Mb     (    1472,   14)<br>        First-order wavefunctions       3.14 Mb     (    1472,   14, 10)<br>        Charge/spin density             0.21 Mb     (   27000,    1)<br>        Induced current                 1.85 Mb     (   27000,    3,3,1)<br>        Induced magnetic field          1.85 Mb     (   27000,    3,3,1)<br>        NL pseudopotentials             0.07 Mb     (    1472,    3)<br>        GIPAW NL terms                  0.81 Mb     (    1472,   36)<br><br>     Computing the magnetic susceptibility     isolve=0    ethr=  0.1000E-13<br>     k-point #    1 of     1      pool #  1    cpu time:       3.1<br>     End of magnetic susceptibility calculation<br><br>     f-sum rule (1st term):<br>           -20.1385          0.0343          0.0018<br>             0.0396        -20.7667         -0.0482<br>            -0.0279         -0.0556        -19.5381<br><br>     f-sum rule (2nd term):<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     f-sum rule (should be   -20.0000):<br>           -20.1385          0.0343          0.0018<br>             0.0396        -20.7667         -0.0482<br>            -0.0279         -0.0556        -19.5381<br><br>     chi_bare pGv (HH) in paratec units:<br>        -8.111321     -0.089278     -0.162804<br>         0.084689     -4.403855     -1.881381<br>        -0.019083     -1.907482     -5.571525<br><br>        -8.111321     -0.089278     -0.162804<br>         0.084689     -4.403855     -1.881381<br>        -0.019083     -1.907482     -5.571525<br><br>     chi_bare vGv (VV) in paratec units:<br>        -8.396255      0.008744     -0.247577<br>         0.033452     -5.035034     -1.627866<br>        -0.213776     -1.644906     -6.067375<br><br>        -8.396255      0.008744     -0.247577<br>         0.033452     -5.035034     -1.627866<br>        -0.213776     -1.644906     -6.067375<br><br>     chi_bare pGv (HH) in 10^{-6} cm^3/mol:<br>           -38.5458         -0.4243         -0.7737<br>             0.4025        -20.9275         -8.9405<br>            -0.0907         -9.0645        -26.4764<br><br>     chi_bare vGv (VV) in 10^{-6} cm^3/mol:<br>           -39.8998          0.0416         -1.1765<br>             0.1590        -23.9270         -7.7358<br>            -1.0159         -7.8167        -28.8327<br><br>     Contributions to the NMR chemical shifts: -------------------------------<br><br>     Macroscopic shape contribution in ppm:                    2.69<br>             3.6186          0.0000          0.0000<br>            -0.0000          1.9646          0.0000<br>             0.0000          0.0000          2.4856<br><br><br>     Core contribution in ppm:<br><br>     Atom  1  H   pos: (  0.752224  0.789592  0.622680)  core sigma:           0.00<br>     Atom  2  H   pos: (  0.951174  0.648257  0.851276)  core sigma:           0.00<br>     Atom  3  H   pos: (  1.080748  0.860252  0.626511)  core sigma:           0.00<br>     Atom  4  H   pos: (  0.703023  1.007130  1.041222)  core sigma:           0.00<br>     Atom  5  H   pos: (  0.833779  1.215769  0.815795)  core sigma:           0.00<br>     Atom  6  H   pos: (  1.117133  0.950964  1.179605)  core sigma:           0.00<br>     Atom  7  C   pos: (  0.915939  0.822150  0.744767)  core sigma:         200.33<br>     Atom  8  C   pos: (  0.869846  1.042890  0.922665)  core sigma:         200.33<br>     Atom  9  O   pos: (  1.085885  1.098442  1.074706)  core sigma:         270.67<br><br>     Bare contribution in ppm:<br><br>     Atom  1  H   pos: (  0.752224  0.789592  0.622680)  bare sigma:          25.09<br>            26.0625          1.8273          4.4375<br>             1.7774         23.1239          1.9122<br>             2.5439          2.5552         26.0825<br><br>     Atom  2  H   pos: (  0.951174  0.648257  0.851276)  bare sigma:          25.76<br>            22.9144         -1.9826          0.3695<br>            -0.9485         30.2608         -2.4861<br>            -0.2162         -1.1068         24.1123<br><br>     Atom  3  H   pos: (  1.080748  0.860252  0.626511)  bare sigma:          24.69<br>            25.4475          1.3890         -3.8302<br>            -1.4758         21.3844         -0.2736<br>            -4.5261         -0.9285         27.2391<br><br>     Atom  4  H   pos: (  0.703023  1.007130  1.041222)  bare sigma:          22.75<br>            26.3109          0.0354         -1.9862<br>             1.5735         19.1495          1.7562<br>            -0.4490          1.5663         22.7875<br><br>     Atom  5  H   pos: (  0.833779  1.215769  0.815795)  bare sigma:          23.69<br>            22.4615         -2.8223          2.1746<br>            -1.2684         24.6928          0.0325<br>             3.0915         -1.9351         23.9174<br><br>     Atom  6  H   pos: (  1.117133  0.950964  1.179605)  bare sigma:          26.96<br>            24.0411         -2.9849          5.2775<br>            -2.2403         26.3910         -4.4965<br>             5.3174         -4.2014         30.4409<br><br>     Atom  7  C   pos: (  0.915939  0.822150  0.744767)  bare sigma:          18.21<br>            28.7528        -24.7475         -5.8478<br>            -6.3080         15.1127         21.5440<br>            -4.1815         17.5814         10.7596<br><br>     Atom  8  C   pos: (  0.869846  1.042890  0.922665)  bare sigma:         -20.95<br>           -18.7502          9.8457         21.7863<br>            16.4429        -35.2450          8.1922<br>            21.4969          7.9533         -8.8401<br><br>     Atom  9  O   pos: (  1.085885  1.098442  1.074706)  bare sigma:          59.24<br>            75.0512          6.2968         37.5933<br>           -19.4634         58.3954        -19.4878<br>            16.3500          5.1516         44.2657<br><br>     Diamagnetic contribution in ppm:<br><br>     Atom  1  H   pos: (  0.752224  0.789592  0.622680)  dia sigma:           0.30<br>             0.3018          0.0000          0.0000<br>             0.0000          0.3018         -0.0000<br>             0.0000         -0.0000          0.3018<br><br>     Atom  2  H   pos: (  0.951174  0.648257  0.851276)  dia sigma:           0.31<br>             0.3081          0.0000          0.0000<br>             0.0000          0.3081         -0.0000<br>             0.0000         -0.0000          0.3081<br><br>     Atom  3  H   pos: (  1.080748  0.860252  0.626511)  dia sigma:           0.30<br>             0.3040          0.0000          0.0000<br>             0.0000          0.3040         -0.0000<br>             0.0000         -0.0000          0.3040<br><br>     Atom  4  H   pos: (  0.703023  1.007130  1.041222)  dia sigma:           0.31<br>             0.3147          0.0000          0.0000<br>             0.0000          0.3147         -0.0000<br>             0.0000         -0.0000          0.3147<br><br>     Atom  5  H   pos: (  0.833779  1.215769  0.815795)  dia sigma:           0.31<br>             0.3139          0.0000          0.0000<br>             0.0000          0.3139         -0.0000<br>             0.0000         -0.0000          0.3139<br><br>     Atom  6  H   pos: (  1.117133  0.950964  1.179605)  dia sigma:           0.27<br>             0.2700          0.0000          0.0000<br>             0.0000          0.2700         -0.0000<br>             0.0000         -0.0000          0.2700<br><br>     Atom  7  C   pos: (  0.915939  0.822150  0.744767)  dia sigma:           3.13<br>             3.1353          0.0020          0.0014<br>             0.0020          3.1158         -0.0088<br>             0.0014         -0.0088          3.1262<br><br>     Atom  8  C   pos: (  0.869846  1.042890  0.922665)  dia sigma:           3.13<br>             3.1388          0.0028          0.0057<br>             0.0028          3.1229         -0.0069<br>             0.0057         -0.0069          3.1372<br><br>     Atom  9  O   pos: (  1.085885  1.098442  1.074706)  dia sigma:           2.72<br>             2.7126         -0.0097         -0.0161<br>            -0.0097          2.7328         -0.0080<br>            -0.0161         -0.0080          2.7259<br><br>     Paramagnetic contribution in ppm:<br><br>     Atom  1  H   pos: (  0.752224  0.789592  0.622680)  para sigma:           0.00<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     Atom  2  H   pos: (  0.951174  0.648257  0.851276)  para sigma:           0.00<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     Atom  3  H   pos: (  1.080748  0.860252  0.626511)  para sigma:           0.00<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     Atom  4  H   pos: (  0.703023  1.007130  1.041222)  para sigma:           0.00<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     Atom  5  H   pos: (  0.833779  1.215769  0.815795)  para sigma:           0.00<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     Atom  6  H   pos: (  1.117133  0.950964  1.179605)  para sigma:           0.00<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br>             0.0000          0.0000          0.0000<br><br>     Atom  7  C   pos: (  0.915939  0.822150  0.744767)  para sigma:         -24.59<br>           -18.3800        -12.6293         -2.7974<br>            -2.2746        -25.5132         10.7372<br>            -0.7003          7.6236        -29.8855<br><br>     Atom  8  C   pos: (  0.869846  1.042890  0.922665)  para sigma:         -43.39<br>           -43.5635          4.4329          7.3253<br>             8.0071        -48.3291          2.5162<br>             8.2612          2.6681        -38.2718<br><br>     Atom  9  O   pos: (  1.085885  1.098442  1.074706)  para sigma:         -10.83<br>            -4.5779          1.6409         14.5155<br>           -10.5485         -9.9291        -10.1861<br>             3.8350          2.1952        -17.9841<br><br><br>     Total NMR chemical shifts in ppm: ---------------------------------------<br>     (adopting the Simpson convention for anisotropy and asymmetry)-----------<br><br>     Atom  1  H   pos: (  0.752224  0.789592  0.622680)  Total sigma:          28.08<br>            29.9829          1.8273          4.4375<br>             1.7774         25.3903          1.9122<br>             2.5439          2.5552         28.8698<br><br>     H    1    anisotropy:      8.73    eta:   -0.3008<br>     H    1    sigma_11=   26.0467    axis=( -0.705509  0.279308  0.651341)<br>     H    1    sigma_22=   24.2962    axis=( -0.029258  0.906800 -0.420545)<br>     H    1    sigma_33=   33.9002    axis=(  0.708097  0.315755  0.631583)<br><br>     Atom  2  H   pos: (  0.951174  0.648257  0.851276)  Total sigma:          28.76<br>            26.8411         -1.9826          0.3695<br>            -0.9485         32.5335         -2.4861<br>            -0.2162         -1.1068         26.9059<br><br>     H    2    anisotropy:      6.92    eta:   -0.1464<br>     H    2    sigma_11=   26.7922    axis=( -0.761295  0.008534  0.648350)<br>     H    2    sigma_22=   26.1171    axis=( -0.612014 -0.339731 -0.714158)<br>     H    2    sigma_33=   33.3712    axis=(  0.214170 -0.940484  0.263858)<br><br>     Atom  3  H   pos: (  1.080748  0.860252  0.626511)  Total sigma:          27.68<br>            29.3701          1.3890         -3.8302<br>            -1.4758         23.6530         -0.2736<br>            -4.5261         -0.9285         30.0286<br><br>     H    3    anisotropy:      9.33    eta:   -0.3323<br>     H    3    sigma_11=   25.6063    axis=(  0.724076 -0.217504  0.654527)<br>     H    3    sigma_22=   23.5384    axis=( -0.133577 -0.975230 -0.176306)<br>     H    3    sigma_33=   33.9071    axis=( -0.676662 -0.040230  0.735194)<br><br>     Atom  4  H   pos: (  0.703023  1.007130  1.041222)  Total sigma:          25.75<br>            30.2442          0.0354         -1.9862<br>             1.5735         21.4289          1.7562<br>            -0.4490          1.5663         25.5878<br><br>     H    4    anisotropy:     -7.58    eta:   -0.9036<br>     H    4    sigma_11=   25.9970    axis=(  0.191997  0.365094  0.910958)<br>     H    4    sigma_22=   30.5608    axis=(  0.973701  0.045146 -0.223314)<br>     H    4    sigma_33=   20.7031    axis=(  0.122657 -0.929875  0.346824)<br><br>     Atom  5  H   pos: (  0.833779  1.215769  0.815795)  Total sigma:          26.69<br>            26.3940         -2.8223          2.1746<br>            -1.2684         26.9714          0.0325<br>             3.0915         -1.9351         26.7169<br><br>     H    5    anisotropy:      5.68    eta:   -0.6120<br>     H    5    sigma_11=   25.9592    axis=(  0.114791  0.793597  0.597517)<br>     H    5    sigma_22=   23.6409    axis=(  0.767373  0.311133 -0.560656)<br>     H    5    sigma_33=   30.4821    axis=(  0.630842 -0.522877  0.573270)<br><br>     Atom  6  H   pos: (  1.117133  0.950964  1.179605)  Total sigma:          29.92<br>            27.9296         -2.9849          5.2775<br>            -2.2403         28.6256         -4.4965<br>             5.3174         -4.2014         33.1964<br><br>     H    6    anisotropy:     13.58    eta:   -0.1652<br>     H    6    sigma_11=   26.1398    axis=( -0.267495 -0.896968 -0.351988)<br>     H    6    sigma_22=   24.6444    axis=(  0.840565 -0.038638 -0.540331)<br>     H    6    sigma_33=   38.9673    axis=(  0.471059 -0.440405  0.764295)<br><br>     Atom  7  C   pos: (  0.915939  0.822150  0.744767)  Total sigma:         199.76<br>           217.4594        -37.3747         -8.6438<br>            -8.5806        195.0127         32.2724<br>            -4.8805         25.1962        186.8186<br><br>     C    7    anisotropy:     62.04    eta:   -0.9279<br>     C    7    sigma_11=  198.2724    axis=(  0.692401  0.401818  0.599268)<br>     C    7    sigma_22=  159.8972    axis=( -0.195965 -0.694619  0.692172)<br>     C    7    sigma_33=  241.1212    axis=( -0.694391  0.596696  0.402213)<br><br>     Atom  8  C   pos: (  0.869846  1.042890  0.922665)  Total sigma:         141.82<br>           144.7764         14.2814         29.1172<br>            24.4528        121.8462         10.7015<br>            29.7639         10.6145        158.8435<br><br>     C    8    anisotropy:     69.89    eta:   -0.3743<br>     C    8    sigma_11=  127.2460    axis=(  0.516158  0.541519 -0.663579)<br>     C    8    sigma_22=  109.8058    axis=(  0.589762 -0.786541 -0.183123)<br>     C    8    sigma_33=  188.4143    axis=(  0.621097  0.296833  0.725347)<br><br>     Atom  9  O   pos: (  1.085885  1.098442  1.074706)  Total sigma:         324.49<br>           347.4733          7.9280         52.0927<br>           -30.0215        323.8325        -29.6819<br>            20.1690          7.3387        302.1619<br><br>     O    9    anisotropy:     71.54    eta:   -0.7953<br>     O    9    sigma_11=  319.6078    axis=( -0.315490 -0.947791 -0.046461)<br>     O    9    sigma_22=  281.6751    axis=( -0.463904  0.111337  0.878861)<br>     O    9    sigma_33=  372.1849    axis=(  0.827804 -0.298825  0.474810)<br><br>     *** ATTENTION: system is metallic, Knight shift not included ***<br>     Initialization:<br>     gipaw_setup  :      0.50s CPU      0.73s WALL (       1 calls)<br><br>     Linear response<br>     greenf       :     11.23s CPU     12.90s WALL (      21 calls)<br>     cgsolve      :     11.15s CPU     12.82s WALL (      21 calls)<br>     ch_psi       :     10.89s CPU     12.52s WALL (     588 calls)<br>     h_psiq       :     10.04s CPU     11.44s WALL (     588 calls)<br><br>     Apply operators<br>     h_psi        :     12.95s CPU     14.71s WALL (     897 calls)<br>     apply_vel    :      0.09s CPU      0.11s WALL (      21 calls)<br><br>     Induced current<br>     j_para       :      1.26s CPU      1.49s WALL (      12 calls)<br>     biot_savart  :      0.03s CPU      0.03s WALL (       1 calls)<br><br>     Other routines<br><br>     General routines<br>     calbec       :      0.37s CPU      0.38s WALL (    2170 calls)<br>     fft          :      0.04s CPU      0.18s WALL (      29 calls)<br>     fftw         :     12.62s CPU     14.41s WALL (   16772 calls)<br>     davcio       :      0.00s CPU      0.00s WALL (      15 calls)<br><br>     Parallel routines<br>     fft_scatter  :      0.65s CPU      1.01s WALL (   16801 calls)<br><br>     Plugins<br><br>     GIPAW        :     18.54s CPU     23.44s WALL (       1 calls)<br></div><div>-------------------------------------------------------------------------------------------------------<br><br></div><div>I found some helpful slides, but none of them explains how to plot the spectrum peaks positions, width and intensity.<br><br>- <a href="http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Seitsonen-nmr_lecture.pdf">http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Seitsonen-nmr_lecture.pdf</a><br>- <a href="https://github.com/NNemec/quantum-espresso/tree/master/examples/GIPAW_example">https://github.com/NNemec/quantum-espresso/tree/master/examples/GIPAW_example</a><br><br></div><div>Can someone help me with this last step?<br><br>Thanks you very much<br>Manuel Otero<br></div></div>