Hi Utoh, To solve the problem, you must download and install liblapack.so.3gf: sudo apt-get update -y sudo apt-get install -y liblapack.so.3gf Use BoltzTraP version boltztrap-1.2.5, it works well with QE 6.3
Best wishes, Adebayo > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 1. Re: BoltzTraP imbedded in quantum espresso (TIMOTHY UTO) > 2. QE GPU v6.4a1 (Pietro Bonfa') > 3. NEB error: End of file (Michal Krompiec) > 4. Re: BoltzTraP imbedded in quantum espresso (Thomas Brumme) > 5. Error while bands calculation using ibrav=0 > (Chandraprakash Samariya) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 10 Mar 2019 14:58:27 +0000 (UTC) > From: TIMOTHY UTO <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: Re: [QE-users] BoltzTraP imbedded in quantum espresso > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > Hi QE users,?Please has anybody? encounter this problem while using > BoltzTrap imbedded with QE to calculate transport properties? and? how can > I solve this problem please? The error is shown below. > > > error while loading shared libraries: liblapack.so.3gf: cannot open shared > object file: No such file or directory? > Uto Timothy?PhD studentFUNAAB?Sent from Yahoo Mail on Android > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190310/37e3dba8/attachment-0001.html> > > ------------------------------ > > Message: 2 > Date: Sun, 10 Mar 2019 21:03:29 +0100 > From: "Pietro Bonfa'" <[email protected]> > To: [email protected] > Subject: [QE-users] QE GPU v6.4a1 > Message-ID: <[email protected]> > Content-Type: text/plain; charset=utf-8; format=flowed > > Dear QE users, > > did you know that a new GPU accelerated version of QuantumESPRESSO is > actively developed and is going to be progressively integrated into the > official distribution? > > The first alpha release of QE-GPU has just gone public and is available > here: > > https://gitlab.com/QEF/q-e-gpu/releases > > It features an accelerated version of pw.x that supports all the options > of the standard version and can speed up both Gamma point and k-point > simulations. Both Davidson and CG solvers have been ported to GPU and > the time to solution for spin polarized systems (both collinear and non > collinear) is also sizably reduced on accelerated systems. > > More detailed information can be found in the project's wiki: > > https://gitlab.com/QEF/q-e-gpu/wikis/home > > Cheers, > Pietro Bonf? > > -- > Pietro Bonf? > Dipartimento di Scienze Matematiche, Fisiche e Informatiche > Parco Area delle Scienze, 7/A > 43124 Parma > > > ------------------------------ > > Message: 3 > Date: Mon, 11 Mar 2019 09:26:21 +0000 > From: Michal Krompiec <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: [QE-users] NEB error: End of file > Message-ID: > <CAOWoSSMgaSa5k04CnWgKvRWG05c2g+HdWfjaK3vv=kxvg1y...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello, > I'm struggling with my first NEB calculation, NEB crashes with the > following error: > input file: neb1.in, output file: neb1.out > At line 116 of file path_gen_inputs.f90 (unit = 99, file = 'neb1.in') > Fortran runtime error: End of file > > I understand that this is because the parser can't find something in my > input file, correct? Can anybody please point me to where the problem is? > This is my input file (without the actual atom positions): > > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'from_scratch' > nstep_path = 20, > opt_scheme = "broyden", > num_of_images = 10, > minimum_image = .false. > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > prefix = "reaction" > / > &SYSTEM > dftd3_version = 3, > vdw_corr = 'dft-d3', > ecutwfc = 40 > ecutrho = 320 > occupations = 'fixed' > input_dft = 'pbe' > assume_isolated = '2D' > ntyp = 4 > nat = 171 > ibrav = 0 > / > &ELECTRONS > electron_maxstep = 1000 > mixing_mode= 'local-TF' > conv_thr = 1e-7 > / > > ATOMIC_SPECIES > O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF > Si 28.085 Si.pbe-n-kjpaw_psl.1.0.0.UPF > H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF > Cl 35.45 Cl.pbe-n-kjpaw_psl.1.0.0.UPF > > FIRST_IMAGE > ATOMIC_POSITIONS angstrom > ...atoms go here... > LAST_IMAGE > ATOMIC_POSITIONS angstrom > ...atoms go here... > END_POSITIONS > K_POINTS {automatic} > 3 3 1 0 0 0 > CELL_PARAMETERS {angstrom} > 17.43047000000000 0.00000000000000 0.00000000000000 > 0.00000000000000 10.14946000000000 0.00000000000000 > 0.00000000000000 0.00000000000000 39.00000000000000 > END_ENGINE_INPUT > END > > Thanks, > Michal > > Dr. Michal Krompiec > > School of Chemistry, University of Southampton & Merck KGaA > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190311/90eb02c6/attachment-0001.html> > > ------------------------------ > > Message: 4 > Date: Mon, 11 Mar 2019 11:10:11 +0100 > From: Thomas Brumme <[email protected]> > To: "[email protected]" <[email protected]>, Quantum Espresso users > Forum <[email protected]> > Subject: Re: [QE-users] BoltzTraP imbedded in quantum espresso > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8"; Format="flowed" > > Dear Timothy, > > from this error I would guess that there is some problem with your > lapack installation. > Yet, without input or some more info we cannot help. Also, since when is > BoltzTraP > embedded in QE? > Furthermore, BoltzTraP (old) does not work with the new QE 6.* but only > 5.4 as far as > I remember. BoltzTraP2 is not yet linked with QE... Maybe you want to do > this and > share your work? > > Regards > > Thomas > > On 3/10/19 3:58 PM, TIMOTHY UTO wrote: >> Hi QE users, >> Please has anybody? encounter this problem while using BoltzTrap >> imbedded with QE to calculate transport properties? and? how can I >> solve this problem please? The error is shown below. >> >> >> >> error while loading shared libraries: liblapack.so.3gf: cannot >> open shared object file: No such file or directory >> >> Uto Timothy >> PhD student >> FUNAAB >> Sent from Yahoo Mail on Android >> >> <https://go.onelink.me/107872968?pid=InProduct&c=Global_Internal_YGrowth_AndroidEmailSig__AndroidUsers&af_wl=ym&af_sub1=Internal&af_sub2=Global_YGrowth&af_sub3=EmailSignature> >> >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- > Dr. rer. nat. Thomas Brumme > Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry > Leipzig University > Phillipp-Rosenthal-Strasse 31 > 04103 Leipzig > > Tel: +49 (0)341 97 36456 > > email: [email protected] > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190311/8d914c44/attachment-0001.html> > > ------------------------------ > > Message: 5 > Date: Mon, 11 Mar 2019 16:26:33 +0530 > From: Chandraprakash Samariya <[email protected]> > To: [email protected] > Subject: [QE-users] Error while bands calculation using ibrav=0 > Message-ID: > <capu8ustwqxtojysqdx+ovvvtfwcssksedq4zy_bznpwtbyp...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Error Code: > > *Error in routine cell_base_init (1):* > * ibrav=0: must read cell parameters* > > Input file: > *&CONTROL* > *calculation = 'bands'* > *prefix = 'm1'* > *max_seconds = 8.64000e+14* > *pseudo_dir = './'* > *outdir = './'* > *tprnfor = .TRUE.* > *tstress = .TRUE.* > */* > *&SYSTEM* > *celldm(1)=15.15713426* > *degauss = 1.00000e-02* > *ecutrho = 500* > *ecutwfc = 78* > *ibrav = 0* > *nat = 48* > *ntyp = 5* > *occupations = 'smearing'* > *smearing = 'gaussian'* > */* > *&ELECTRONS* > *conv_thr = 1.00000e-06* > *electron_maxstep = 200* > *mixing_beta = 5.00000e-01* > *startingpot = 'atomic'* > *startingwfc = 'atomic+random'* > */* > *K_POINTS {tpiba_b}* > *16* > *gG 20* > *X 20* > *S 20* > *Y 20* > *gG 20* > *Z 20* > *U 20* > *R 20* > *T 20* > *Z 0* > *Y 20* > *T 0* > *U 20* > *X 0* > *S 20* > *R 0* > > *CELL_PARAMETERS {alat=15.15713426}* > * 0.994779578 0.000000000 0.000000000* > * 0.000000000 1.511882432 0.000000000* > * 0.000000000 0.000000000 1.100137286* > > > *ATOMIC_SPECIES* > *.* > *.* > *.* > > *ATOMIC_POSITIONS {angstrom}* > *.* > *.* > *.* > > It successfully read the cell_parameters for scf calculation with ibrav=0 > with similar input structure but giving error (i think, not reading the > cell_parameters card) for bands calculation. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20190311/55ce94e9/attachment-0001.html> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 140, Issue 11 > ************************************** > -- GA. G.A. Adebayo Department of Physics, University of Agriculture, PMB 2240, Abeokuta. https://www.researchgate.net/profile/Gboyega_Augustine_Adebayo https://advanced-school2018.net/ Http://www.unaab.edu.ng _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
