[QE-users] problem with number of atoms in pw.x
Marcelo Albuquerque
marcelofilho at id.uff.br
Sat Sep 12 12:42:27 CEST 2020
Dear all,
Would it be possible to run dist.x along with the input file to find out
which atom(s) is(are) positioned incorrectly?
Best of luck.
Em sáb, 12 de set de 2020 07:01, <users-request at lists.quantum-espresso.org>
escreveu:
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>
> 1. Re: mBEEF-vdW (Fabrizio Ferrari)
> 2. Fwd: Wrong projection of wannier functions. (Poonam Kaushik)
> 3. problem with number of atoms in pw.x (Jos? Carlos Conesa Cegarra)
> 4. Re: problem with number of atoms in pw.x (Paolo Giannozzi)
> 5. Re: Error in routine read_xml_file (hamed asadi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 11 Sep 2020 12:07:25 +0200
> From: Fabrizio Ferrari <ferrariruffino.fz at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] mBEEF-vdW
> Message-ID:
> <
> CAL7fUk4NZ3LLeC9UyktFewMLnt7j5_thmcYxHDV0szHnsTEHig at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Michal,
> at present libbeef is used by QE only for GGA. The libxc functional
> 'mgga_x_mbeefvdw' formally appears as an ordinary mGGA functional, with no
> dependence on extra parameters, so I would say that, at least formally, it
> is possible to use it as an input_dft. That said, I don't know much about
> vdW and can't say if the program will converge properly or not to the
> expected results with that choice.
> Hope it helps,
> Fabrizio
>
>
> On Fri, Sep 11, 2020 at 10:03 AM Michal Krompiec <
> michal.krompiec at gmail.com>
> wrote:
>
> > Hello,
> > Is it possible to use the MGGA mBEEF-vdW in QE? (via libbeef or libxc)
> > Best regards,
> > Michal Krompiec
> > Merck KGaA
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 2
> Date: Fri, 11 Sep 2020 15:51:19 +0530
> From: Poonam Kaushik <poonamkaushik40 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Fwd: Wrong projection of wannier functions.
> Message-ID:
> <CAESGd6k_JX+Qu2U2rUwE2=
> hWH148sTCLt2J2ye3M3e3dYX7AAQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Experts,
> It is just a reminder of my previous post. I just want to know is I am
> asking something wrong or this is an issue that is not solvable?.
>
> Thanks and regards,
> Poonam Sharma
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
>
>
> ---------- Forwarded message ---------
> From: Poonam Kaushik <poonamkaushik40 at gmail.com>
> Date: Thu, Sep 3, 2020 at 7:09 PM
> Subject: Wrong projection of wannier functions.
> To: <users at lists.quantum-espresso.org>
>
>
> Dear QE Experts,
> I am doing a spin polarised calculations. I have 3 types of atoms in my
> system in which two I am taking as s spin polarised. During Wannier_ham.x
> calculations, I am getting the wrong projection of the Wannier function for
> one type of atom that is spin unpolarised. This thing is happening in the
> spin1 case only, while in spin2 everything is fine as i defined in my input
> file.
> Please help me to understand why this is happening.
>
> Warm regards,
> Poonam Sharma
>
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
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> ------------------------------
>
> Message: 3
> Date: Fri, 11 Sep 2020 14:25:19 +0200
> From: Jos? Carlos Conesa Cegarra <jcconesa at icp.csic.es>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] problem with number of atoms in pw.x
> Message-ID: <0aa35648-7ba9-dd24-1156-c648ce7b69bc at icp.csic.es>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear all,
>
> I have found a problem with the number of atoms resulting in a
> computation with pw.x. The essentials of the geometry specification are:
>
> &SYSTEM
> ? space_group=155, rhombohedral=.TRUE.
> ? A=8.7018, B=8.7018, C=8.7018
> ? cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
> ? nat=13, ntyp=4
> ...
>
> /
>
> ATOMIC_POSITIONS crystal_sg
> V??????? 0.00000??? 0.00000??? 0.00000
> Ge????? -0.75399?? -0.99800?? -0.74920
> N?????? -0.73084?? -0.51728?? -0.00123
> N?????? -0.01635?? -0.01149?? -0.23613
> N?????? -0.52047?? -0.23372?? -0.50080
> N?????? -0.22951?? -0.73368?? -0.74864
> N?????? -0.26226?? -0.48504?? -0.98625
> Sn????? -0.12491?? -0.62544?? -0.12283
> Ge?????? 0.00000?? -0.49511?? -0.50488
> Ge????? -0.50000?? -0.75534?? -0.24466
> Sn????? -0.50000?? -0.24993?? -0.75007
> N?????? -0.76700?? -0.76700?? -0.76700
> Sn????? -0.62767?? -0.62767?? -0.62767
>
> With this input I expect to have 56 atoms, as corresponds to a V-doped
> (Ge,Sn) spinel nitride having almost the same number of Ge and Sn atoms
> (in fact, there is one Sn atom less) as I have verified independently.
> However, I obtain at the beginning of the pw.x calculation the following
> list of atoms:
>
> ???? site n.???? atom????????????????? positions (alat units)
> ???????? 1?????????? V?? tau(?? 1) = (?? 0.0000000?? 0.0000000 0.0000000?
> )
> ???????? 2?????????? Ge? tau(?? 2) = (? -0.0033926? -0.2015179 0.2870436?
> )
> ???????? 3?????????? Ge? tau(?? 3) = (?? 0.1762159?? 0.0978209 0.2870436?
> )
> ???????? 4?????????? Ge? tau(?? 4) = (? -0.1728234?? 0.1036970 0.2870436?
> )
> ???????? 5?????????? Ge? tau(?? 5) = (? -0.0033926?? 0.2015179 1.4393268?
> )
> ???????? 6?????????? Ge? tau(?? 6) = (?? 0.1762159? -0.0978209 1.4393268?
> )
> ???????? 7?????????? Ge? tau(?? 7) = (? -0.1728234? -0.1036970 1.4393268?
> )
> ???????? 8?????????? N?? tau(?? 8) = (? -0.5167561? -0.1236930 1.0074235?
> )
> ???????? 9?????????? N?? tau(?? 9) = (?? 0.3654993? -0.3856774 1.0074235?
> )
> ??????? 10?????????? N?? tau(? 10) = (?? 0.1512567?? 0.5093704 1.0074235?
> )
> ??????? 11?????????? N?? tau(? 11) = (? -0.5167561?? 0.1236930 0.7189470?
> )
> ??????? 12?????????? N?? tau(? 12) = (?? 0.3654993?? 0.3856774 0.7189470?
> )
> ??????? 13?????????? N?? tau(? 13) = (?? 0.1512567? -0.5093704 0.7189470?
> )
> ??????? 14?????????? N?? tau(? 14) = (?? 0.1556621?? 0.0938462 1.5744671?
> )
> ??????? 15?????????? N?? tau(? 15) = (? -0.1591043?? 0.0878842 1.5744671?
> )
> ??????? 16?????????? N?? tau(? 16) = (?? 0.0034422? -0.1817305 1.5744671?
> )
> ??????? 17?????????? N?? tau(? 17) = (?? 0.1556621? -0.0938462 0.1519033?
> )
> ??????? 18?????????? N?? tau(? 18) = (? -0.1591043? -0.0878842 0.1519033?
> )
> ??????? 19?????????? N?? tau(? 19) = (?? 0.0034422?? 0.1817305 0.1519033?
> )
> ??????? 20?????????? N?? tau(? 20) = (? -0.0139315?? 0.2264700 1.0041779?
> )
> ??????? 21?????????? N?? tau(? 21) = (? -0.1891630? -0.1253001 1.0041779?
> )
> ??????? 22?????????? N?? tau(? 22) = (?? 0.2030945? -0.1011699 1.0041779?
> )
> ??????? 23?????????? N?? tau(? 23) = (? -0.0139315? -0.2264700 0.7221925?
> )
> ??????? 24?????????? N?? tau(? 24) = (? -0.1891630?? 0.1253001 0.7221925?
> )
> ??????? 25?????????? N?? tau(? 25) = (?? 0.2030945?? 0.1011699 0.7221925?
> )
> ??????? 26?????????? N?? tau(? 26) = (?? 0.3676808? -0.2000458 0.7412862?
> )
> ??????? 27?????????? N?? tau(? 27) = (? -0.0105956?? 0.4184438 0.7412862?
> )
> ??????? 28?????????? N?? tau(? 28) = (? -0.3570852? -0.2183980 0.7412862?
> )
> ??????? 29?????????? N?? tau(? 29) = (?? 0.3676808?? 0.2000458 0.9850842?
> )
> ??????? 30?????????? N?? tau(? 30) = (? -0.0105956? -0.4184438 0.9850842?
> )
> ??????? 31?????????? N?? tau(? 31) = (? -0.3570852?? 0.2183980 0.9850842?
> )
> ??????? 32?????????? N?? tau(? 32) = (?? 0.5127756?? 0.1138545 0.7287873?
> )
> ??????? 33?????????? N?? tau(? 33) = (? -0.3549887?? 0.3871495 0.7287873?
> )
> ??????? 34?????????? N?? tau(? 34) = (? -0.1577869? -0.5010040 0.7287873?
> )
> ??????? 35?????????? N?? tau(? 35) = (?? 0.5127756? -0.1138545 0.9975831?
> )
> ??????? 36?????????? N?? tau(? 36) = (? -0.3549887? -0.3871495 0.9975831?
> )
> ??????? 37?????????? N?? tau(? 37) = (? -0.1577869?? 0.5010040 0.9975831?
> )
> ??????? 38?????????? Sn? tau(? 38) = (? -0.0014732? -0.4102001 1.2238930?
> )
> ??????? 39?????????? Sn? tau(? 39) = (?? 0.3559803?? 0.2038242 1.2238930?
> )
> ??????? 40?????????? Sn? tau(? 40) = (? -0.3545071?? 0.2063759 1.2238930?
> )
> ??????? 41?????????? Sn? tau(? 41) = (? -0.0014732?? 0.4102001 0.5024774?
> )
> ??????? 42?????????? Sn? tau(? 42) = (?? 0.3559803? -0.2038242 0.5024774?
> )
> ??????? 43?????????? Sn? tau(? 43) = (? -0.3545071? -0.2063759 0.5024774?
> )
> ??????? 44?????????? Ge? tau(? 44) = (? -0.3506754?? 0.2104528 0.5754626?
> )
> ??????? 45?????????? Ge? tau(? 45) = (? -0.0069197? -0.4089202 0.5754626?
> )
> ??????? 46?????????? Ge? tau(? 46) = (?? 0.3575951?? 0.1984674 0.5754626?
> )
> ??????? 47?????????? Ge? tau(? 47) = (?? 0.3575880?? 0.1984633 0.5754510?
> )
> ??????? 48?????????? Ge? tau(? 48) = (? -0.0069197? -0.4089120 0.5754510?
> )
> ??????? 49?????????? Ge? tau(? 49) = (? -0.3506683?? 0.2104487 0.5754510?
> )
> ??????? 50?????????? Ge? tau(? 50) = (? -0.1808480?? 0.3132379 0.8631852?
> )
> ??????? 51?????????? Ge? tau(? 51) = (?? 0.3616960? -0.0000000 0.8631852?
> )
> ??????? 52?????????? Ge? tau(? 52) = (? -0.1808480? -0.3132379 0.8631852?
> )
> ??????? 53?????????? Sn? tau(? 53) = (?? 0.1771154? -0.3067729 0.8631852?
> )
> ??????? 54?????????? Sn? tau(? 54) = (? -0.3542309? -0.0000000 0.8631852?
> )
> ??????? 55?????????? Sn? tau(? 55) = (?? 0.1771154?? 0.3067729 0.8631852?
> )
> ??????? 56?????????? N?? tau(? 56) = (?? 0.0000000? -0.0000000 0.4022443?
> )
> ??????? 57?????????? N?? tau(? 57) = (? -0.0000000? -0.0000000 1.3241261?
> )
> ??????? 58?????????? Sn? tau(? 58) = (? -0.0000000? -0.0000000 0.6427795?
> )
> ??????? 59?????????? Sn? tau(? 59) = (?? 0.0000000? -0.0000000 1.0835909?
> )
>
> i.e. there are 3 Ge atoms more than expected (the count for the other
> atoms is OK). And one can see that atoms 44/49, 45/48 and 46/47 are at
> nearly the same positions. But of course with these positions added
> automatically by pw.x the calculation cannot progress. How can this have
> happened? There is something wrong here.
>
> Best regards,
>
> --
> Jos? C. Conesa
> Research Professor
> Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> Marie Curie, 2; Campus de Cantoblanco
> 28028 Madrid (Spain)
> Telef. +34 915854766
>
>
>
> ------------------------------
>
> Message: 4
> Date: Fri, 11 Sep 2020 14:47:19 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] problem with number of atoms in pw.x
> Message-ID:
> <
> CAPMgbCsapqkbMR5KLWqJ0R6FDMsUQmkbYXh3DLseZ9c-4s6ByQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi
>
> just guessing: the space-group machinery takes the provided Wyckoff
> positions, applies crystal symmetries, throws out translationally
> equivalent positions. It works also if positions are provided in the form
> (x,y,z) (wrt crystal axis), but you have to ensure that the Wyckoff site
> symmetry is correct. I suspect that one or more of the Ge positions are not
> exact Wyckoff positions but very close to them.
>
> Paolo
>
> On Fri, Sep 11, 2020 at 2:25 PM Jos? Carlos Conesa Cegarra <
> jcconesa at icp.csic.es> wrote:
>
> > Dear all,
> >
> > I have found a problem with the number of atoms resulting in a
> > computation with pw.x. The essentials of the geometry specification are:
> >
> > &SYSTEM
> > space_group=155, rhombohedral=.TRUE.
> > A=8.7018, B=8.7018, C=8.7018
> > cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
> > nat=13, ntyp=4
> > ...
> >
> > /
> >
> > ATOMIC_POSITIONS crystal_sg
> > V 0.00000 0.00000 0.00000
> > Ge -0.75399 -0.99800 -0.74920
> > N -0.73084 -0.51728 -0.00123
> > N -0.01635 -0.01149 -0.23613
> > N -0.52047 -0.23372 -0.50080
> > N -0.22951 -0.73368 -0.74864
> > N -0.26226 -0.48504 -0.98625
> > Sn -0.12491 -0.62544 -0.12283
> > Ge 0.00000 -0.49511 -0.50488
> > Ge -0.50000 -0.75534 -0.24466
> > Sn -0.50000 -0.24993 -0.75007
> > N -0.76700 -0.76700 -0.76700
> > Sn -0.62767 -0.62767 -0.62767
> >
> > With this input I expect to have 56 atoms, as corresponds to a V-doped
> > (Ge,Sn) spinel nitride having almost the same number of Ge and Sn atoms
> > (in fact, there is one Sn atom less) as I have verified independently.
> > However, I obtain at the beginning of the pw.x calculation the following
> > list of atoms:
> >
> > site n. atom positions (alat units)
> > 1 V tau( 1) = ( 0.0000000 0.0000000 0.0000000
> > )
> > 2 Ge tau( 2) = ( -0.0033926 -0.2015179 0.2870436
> > )
> > 3 Ge tau( 3) = ( 0.1762159 0.0978209 0.2870436
> > )
> > 4 Ge tau( 4) = ( -0.1728234 0.1036970 0.2870436
> > )
> > 5 Ge tau( 5) = ( -0.0033926 0.2015179 1.4393268
> > )
> > 6 Ge tau( 6) = ( 0.1762159 -0.0978209 1.4393268
> > )
> > 7 Ge tau( 7) = ( -0.1728234 -0.1036970 1.4393268
> > )
> > 8 N tau( 8) = ( -0.5167561 -0.1236930 1.0074235
> > )
> > 9 N tau( 9) = ( 0.3654993 -0.3856774 1.0074235
> > )
> > 10 N tau( 10) = ( 0.1512567 0.5093704 1.0074235
> > )
> > 11 N tau( 11) = ( -0.5167561 0.1236930 0.7189470
> > )
> > 12 N tau( 12) = ( 0.3654993 0.3856774 0.7189470
> > )
> > 13 N tau( 13) = ( 0.1512567 -0.5093704 0.7189470
> > )
> > 14 N tau( 14) = ( 0.1556621 0.0938462 1.5744671
> > )
> > 15 N tau( 15) = ( -0.1591043 0.0878842 1.5744671
> > )
> > 16 N tau( 16) = ( 0.0034422 -0.1817305 1.5744671
> > )
> > 17 N tau( 17) = ( 0.1556621 -0.0938462 0.1519033
> > )
> > 18 N tau( 18) = ( -0.1591043 -0.0878842 0.1519033
> > )
> > 19 N tau( 19) = ( 0.0034422 0.1817305 0.1519033
> > )
> > 20 N tau( 20) = ( -0.0139315 0.2264700 1.0041779
> > )
> > 21 N tau( 21) = ( -0.1891630 -0.1253001 1.0041779
> > )
> > 22 N tau( 22) = ( 0.2030945 -0.1011699 1.0041779
> > )
> > 23 N tau( 23) = ( -0.0139315 -0.2264700 0.7221925
> > )
> > 24 N tau( 24) = ( -0.1891630 0.1253001 0.7221925
> > )
> > 25 N tau( 25) = ( 0.2030945 0.1011699 0.7221925
> > )
> > 26 N tau( 26) = ( 0.3676808 -0.2000458 0.7412862
> > )
> > 27 N tau( 27) = ( -0.0105956 0.4184438 0.7412862
> > )
> > 28 N tau( 28) = ( -0.3570852 -0.2183980 0.7412862
> > )
> > 29 N tau( 29) = ( 0.3676808 0.2000458 0.9850842
> > )
> > 30 N tau( 30) = ( -0.0105956 -0.4184438 0.9850842
> > )
> > 31 N tau( 31) = ( -0.3570852 0.2183980 0.9850842
> > )
> > 32 N tau( 32) = ( 0.5127756 0.1138545 0.7287873
> > )
> > 33 N tau( 33) = ( -0.3549887 0.3871495 0.7287873
> > )
> > 34 N tau( 34) = ( -0.1577869 -0.5010040 0.7287873
> > )
> > 35 N tau( 35) = ( 0.5127756 -0.1138545 0.9975831
> > )
> > 36 N tau( 36) = ( -0.3549887 -0.3871495 0.9975831
> > )
> > 37 N tau( 37) = ( -0.1577869 0.5010040 0.9975831
> > )
> > 38 Sn tau( 38) = ( -0.0014732 -0.4102001 1.2238930
> > )
> > 39 Sn tau( 39) = ( 0.3559803 0.2038242 1.2238930
> > )
> > 40 Sn tau( 40) = ( -0.3545071 0.2063759 1.2238930
> > )
> > 41 Sn tau( 41) = ( -0.0014732 0.4102001 0.5024774
> > )
> > 42 Sn tau( 42) = ( 0.3559803 -0.2038242 0.5024774
> > )
> > 43 Sn tau( 43) = ( -0.3545071 -0.2063759 0.5024774
> > )
> > 44 Ge tau( 44) = ( -0.3506754 0.2104528 0.5754626
> > )
> > 45 Ge tau( 45) = ( -0.0069197 -0.4089202 0.5754626
> > )
> > 46 Ge tau( 46) = ( 0.3575951 0.1984674 0.5754626
> > )
> > 47 Ge tau( 47) = ( 0.3575880 0.1984633 0.5754510
> > )
> > 48 Ge tau( 48) = ( -0.0069197 -0.4089120 0.5754510
> > )
> > 49 Ge tau( 49) = ( -0.3506683 0.2104487 0.5754510
> > )
> > 50 Ge tau( 50) = ( -0.1808480 0.3132379 0.8631852
> > )
> > 51 Ge tau( 51) = ( 0.3616960 -0.0000000 0.8631852
> > )
> > 52 Ge tau( 52) = ( -0.1808480 -0.3132379 0.8631852
> > )
> > 53 Sn tau( 53) = ( 0.1771154 -0.3067729 0.8631852
> > )
> > 54 Sn tau( 54) = ( -0.3542309 -0.0000000 0.8631852
> > )
> > 55 Sn tau( 55) = ( 0.1771154 0.3067729 0.8631852
> > )
> > 56 N tau( 56) = ( 0.0000000 -0.0000000 0.4022443
> > )
> > 57 N tau( 57) = ( -0.0000000 -0.0000000 1.3241261
> > )
> > 58 Sn tau( 58) = ( -0.0000000 -0.0000000 0.6427795
> > )
> > 59 Sn tau( 59) = ( 0.0000000 -0.0000000 1.0835909
> > )
> >
> > i.e. there are 3 Ge atoms more than expected (the count for the other
> > atoms is OK). And one can see that atoms 44/49, 45/48 and 46/47 are at
> > nearly the same positions. But of course with these positions added
> > automatically by pw.x the calculation cannot progress. How can this have
> > happened? There is something wrong here.
> >
> > Best regards,
> >
> > --
> > Jos? C. Conesa
> > Research Professor
> > Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> > Marie Curie, 2; Campus de Cantoblanco
> > 28028 Madrid (Spain)
> > Telef. +34 915854766
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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> Message: 5
> Date: Fri, 11 Sep 2020 22:45:00 +0430
> From: hamed asadi <hamedasadi70 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine read_xml_file
> Message-ID:
> <CAOQt=
> oK5LaZraozGNhMoyk73h9FXtKzFzg8Gfph4wsykLzBD2w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Unfortunately they did not work. I even deleted the title and prefix and
> checked the output address of tmp_dir and pw.x, the versions are the same.
>
> On Fri, 11 Sep 2020, 00:13 Paolo Giannozzi, <p.giannozzi at gmail.com> wrote:
>
> > Do examples work?
> >
> > On Wed, Sep 9, 2020 at 5:51 PM hamed asadi <hamedasadi70 at gmail.com>
> wrote:
> >
> >> Dear Paolo;
> >> Both versions are 6.5.
> >>
> >> Hamed
> >>
> >> On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, <p.giannozzi at gmail.com>
> wrote:
> >>
> >>> Please verify that you are using the same versions of pw.x and gipaw.x
> >>> to produce and read the xml file.
> >>>
> >>> Paolo
> >>>
> >>> On Wed, Sep 9, 2020 at 1:13 PM hamed asadi <hamedasadi70 at gmail.com>
> >>> wrote:
> >>>
> >>>> dear all,
> >>>> I am trying to run 'efg' calculation for quartz and working on VMware.
> >>>> After scf calculation with mpirun and 2 cores, efg calculation
> lunched with
> >>>> "mpirun -n 2 /home/hamed/qe-6.5/qe-gipaw/bin/gipaw.x -in <efg.in>
> >>>> efg.out and unfortunately faced with following error:
> >>>>
> >>>>
> ---------------------------------------------------------------------------------------------
> >>>> Program GIPAW v.6.5 starts on 4Sep2020 at 8: 3:54
> >>>>
> >>>> 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
> >>>>
> >>>> Serial version
> >>>>
> >>>> ***** This is GIPAW git revision
> e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb *****
> >>>> ***** you can cite: N. Varini et al., Comp. Phys. Comm. 184,
> 1827 (2013) *****
> >>>> ***** in publications or presentations arising from this work.
> *****
> >>>>
> >>>> Parallelizing q-star over 1 images
> >>>>
> >>>> Reading xml data from directory:
> >>>>
> >>>> /home/hamed/Desktop/quartz/out/scf.savescf.save/
> >>>> Message from routine qexsd_readschema :
> >>>> xml data file
> /home/hamed/Desktop/quartz/out/scf.savescf.save/data-file-schema.x
> >>>>
> >>>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>> Error in routine read_xml_file (1):
> >>>> fatal error reading xml file
> >>>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>>
> >>>> stopping ...
> >>>> -------------------------------------------------------
> >>>> Primary job terminated normally, but 1 process returned
> >>>> a non-zero exit code.. Per user-direction, the job has been aborted.
> >>>> -------------------------------------------------------
> >>>>
> --------------------------------------------------------------------------
> >>>> mpirun detected that one or more processes exited with non-zero
> status, thus causing
> >>>> the job to be terminated. The first process to do so was:
> >>>>
> >>>> Process name: [[5058,1],0]
> >>>> Exit code: 1
> >>>>
> --------------------------------------------------------------------------
> >>>>
> >>>> The output directory cheeked and xml file is presented. here is the
> >>>> input file:
> >>>>
> >>>> &inputgipaw
> >>>> job = 'efg'
> >>>> prefix = 'scf'
> >>>> tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save'
> >>>> diagonalization = 'cg'
> >>>> verbosity = 'high'
> >>>> q_gipaw = 0.01
> >>>> spline_ps = .true.
> >>>> use_nmr_macroscopic_shape = .true.
> >>>> Q_efg(1) = 1.000
> >>>> Q_efg(2) = -2.558
> >>>> /
> >>>>
> >>>> I will appreciate any helps in this subject.
> >>>> Truly yours,
> >>>> Hamed Asadi
> >>>> KN Toosi university of technology
> >>>> _______________________________________________
> >>>> Quantum ESPRESSO is supported by MaX (
> >>>> www.max-centre.eu/quantum-espresso)
> >>>> users mailing list users at lists.quantum-espresso.org
> >>>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>>
> >>>
> >>>
> >>> --
> >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >>> Phone +39-0432-558216, fax +39-0432-558222
> >>>
> >>> _______________________________________________
> >>> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso
> >>> )
> >>> users mailing list users at lists.quantum-espresso.org
> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
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