[QE-users] BoltzTraP imbedded in quantum espresso
Gboyega Augustine Adebayo
adebayo at physics.unaab.edu.ng
Mon Mar 11 12:30:13 CET 2019
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
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> Today's Topics:
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> 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 <timuto at yahoo.com>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] BoltzTraP imbedded in quantum espresso
> Message-ID: <2067903820.3015650.1552229907377 at mail.yahoo.com>
> 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
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> ------------------------------
>
> Message: 2
> Date: Sun, 10 Mar 2019 21:03:29 +0100
> From: "Pietro Bonfa'" <pietro.bonfa at fis.unipr.it>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] QE GPU v6.4a1
> Message-ID: <abac1e2b-0778-9e60-a0a3-bb883b70efc1 at fis.unipr.it>
> 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 <michal.krompiec at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] NEB error: End of file
> Message-ID:
> <CAOWoSSMgaSa5k04CnWgKvRWG05c2g+HdWfjaK3vv=kXvG1ywEA at 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
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> ------------------------------
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> Message: 4
> Date: Mon, 11 Mar 2019 11:10:11 +0100
> From: Thomas Brumme <thomas.brumme at uni-leipzig.de>
> To: "timuto at yahoo.com" <timuto at yahoo.com>, Quantum Espresso users
> Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] BoltzTraP imbedded in quantum espresso
> Message-ID: <641e21bf-f39e-908e-f711-b5501b7e6ebf at uni-leipzig.de>
> 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
>> users at lists.quantum-espresso.org
>> 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: thomas.brumme at uni-leipzig.de
>
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> ------------------------------
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> Message: 5
> Date: Mon, 11 Mar 2019 16:26:33 +0530
> From: Chandraprakash Samariya <chandraprakash.samariya7 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Error while bands calculation using ibrav=0
> Message-ID:
> <CAPU8uSTwQxtOJYsqDX+ovVvtfWCSSkSEdq4ZY_bZnpwTbYPcZw at 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.
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--
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
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