[QE-users] users Digest, Vol 165, Issue 10
Pooja Vyas
poojavyas595 at gmail.com
Tue Apr 13 13:15:05 CEST 2021
Please find attached output file
On Tue, Apr 13, 2021 at 4:32 PM Anish Das <anishdas39 at gmail.com> wrote:
> Dear Pooja Vyas,
>
> You should have provided the first part of the output and last few steps
> of iterations, so experts around here can check what kind of error/problem
> you are facing.
>
> 1) Considering your atomic positions are fine (though i didn't check), you
> decrease the mixing factor of scf, As of my experience, scf of oxides will
> be very unstable with high mixing factor.
>
> 2) Sometimes highest occupied state and lowest occupied states
> keep exchanging place, so you could mention some empty states (Generally
> happens for metallic system, should not be in your case, but you can try
> though)
>
> 3) If you have sufficient memory (RAM) you can increase the number of
> iterations used in mixing scheme than the default.
>
> On Tue, 13 Apr 2021 at 15:30, <users-request at lists.quantum-espresso.org>
> wrote:
>
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>>
>> Today's Topics:
>>
>> 1. phonon dispersion of alumina (Jakob Kraus)
>> 2. Binary version of Qunatum Espresso 6.7 with mGGA library
>> (SCAN) for WIndows 10 ? (Husak Michal)
>> 3. Error (#29) in NEB calculation (sara bagheri)
>> 4. vc-cp (Mohammad Moaddeli)
>> 5. Ris: vc-cp (rbertoss at sissa.it)
>> 6. Re: phonon dispersion of alumina (Paolo Giannozzi)
>> 7. Convergence not achieved after 100 iterations (Pooja Vyas)
>> 8. Re: Error (#29) in NEB calculation (Paolo Giannozzi)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Mon, 12 Apr 2021 13:32:46 +0200
>> From: Jakob Kraus <jakob.kraus at physik.tu-freiberg.de>
>> To: users at lists.quantum-espresso.org
>> Subject: [QE-users] phonon dispersion of alumina
>> Message-ID:
>> <25317d50-bae5-bfe4-3ab9-45a6c186883c at physik.tu-freiberg.de>
>> Content-Type: text/plain; charset=utf-8; format=flowed
>>
>> Dear QE users,
>>
>>
>> I've tried calculating the phonon dispersion of alumina using the
>> following input
>>
>> 1. SCF input
>>
>> &CONTROL
>> ?? calculation????? = 'scf'
>> ?? title??????????? = 'alumina_vib'
>> ?? tstress????????? = .true.
>> ?? tprnfor????????? = .true.
>> ?? outdir?????????? = './'
>> ?? prefix?????????? = 'alumina'
>> ?? pseudo_dir?????? = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC'
>> /
>> &SYSTEM
>> ?? ibrav??????????? = 4
>> ?? ecutwfc????????? = 190
>> ?? occupations????? = 'fixed'
>> ?? nspin??????????? = 1
>> ?? ntyp???????????? = 2
>> ?? nat????????????? = 30
>> ?? celldm(1)??????? = 8.933132276630042
>> ?? celldm(3)??????? = 2.72579386149547
>> /
>> &ELECTRONS
>> ?? electron_maxstep = 300
>> ?? conv_thr???????? = 1e-08
>> ?? mixing_beta????? = 0.7
>> /
>>
>>
>> ATOMIC_SPECIES
>> Al 26.9815385 Al.pz-n-nc.UPF
>> O 15.999 O.pz-nc.UPF
>>
>> K_POINTS automatic
>> 3 3 3? 0 0 0
>>
>> ATOMIC_POSITIONS angstrom
>> Al 0.0000000000 0.0000000000 4.5343722600
>> Al 0.0000000000 0.0000000000 8.3510277400
>> Al 0.0000000000 0.0000000000 1.9083277400
>> Al 0.0000000000 0.0000000000 10.9770722600
>> Al 2.3636286361 1.3646143367 8.8294626420
>> Al 2.3636286361 1.3646143367 12.6461181220
>> Al 2.3636286361 1.3646143367 6.2034181220
>> Al 2.3636286361 1.3646143367 2.3867626420
>> Al -0.0000236360 2.7292696123 0.2392818780
>> Al -0.0000236360 2.7292696123 4.0559373580
>> Al -0.0000236360 2.7292696123 10.4986373580
>> Al -0.0000236360 2.7292696123 6.6819818780
>> O 1.4458644506 0.0000000000 3.2213500000
>> O 3.2813455494 0.0000000000 9.6640500000
>> O -0.7229322253 1.2521553446 3.2213500000
>> O -1.6406727747 2.8417286044 9.6640500000
>> O 1.6406727747 2.8417286044 3.2213500000
>> O 0.7229322253 1.2521553446 9.6640500000
>> O 3.8094930867 1.3646143367 7.5164403820
>> O 0.9177169134 1.3646143367 1.0737403820
>> O 1.6406727747 2.6168106202 7.5164403820
>> O 3.0865608614 0.1124589921 1.0737403820
>> O 1.6406491387 0.1124589921 7.5164403820
>> O 3.0865372253 2.6168106202 1.0737403820
>> O 1.4458880867 2.7292696123 11.8116596180
>> O -1.4458880866 2.7292696123 5.3689596180
>> O -0.7229558613 3.9814249569 11.8116596180
>> O 0.7229322253 1.4770733288 5.3689596180
>> O -0.7229322253 1.4770733288 11.8116596180
>> O 0.7229558614 3.9814249569 5.3689596180
>>
>>
>> 2. phonon input
>>
>> &INPUTPH
>> ??? tr2_ph????? =?? 1.D-14
>> ??? prefix????? =?? 'alumina'
>> ??? outdir????? =?? './'
>> ??? fildyn????? =?? 'matdyn'
>> ??? ldisp?????? =?? .true.
>> ??? nq1???????? =?? 3
>> ??? nq2???????? =?? 3
>> ??? nq3???????? =?? 3
>> /
>>
>>
>> While the SCF calculation went smoothly, I received the following error
>> for the phonon calculation:
>>
>>
>> ???? Alpha used in Ewald sum =?? 2.8000
>> ???? PHONON?????? :???? 20.92s CPU???? 39.41s WALL
>>
>>
>> ???? Electric Fields Calculation
>>
>>
>> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> ???? Error in routine davcio (30):
>> ???? error writing file "./_ph0/alumina.ebar1"
>>
>>
>> I'm very grateful for any help you can offer.
>>
>>
>> Best regards,
>>
>>
>> Jakob Kraus
>>
>>
>> Institute of Theoretical Physics, TU Bergakademie Freiberg
>>
>>
>>
>>
>>
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Mon, 12 Apr 2021 12:43:47 +0000
>> From: Husak Michal <Michal.Husak at vscht.cz>
>> To: "users at lists.quantum-espresso.org"
>> <users at lists.quantum-espresso.org>
>> Subject: [QE-users] Binary version of Qunatum Espresso 6.7 with mGGA
>> library (SCAN) for WIndows 10 ?
>> Message-ID: <198d88205c4f447fbffd236c5b888fcf at vscht.cz>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Hi
>>
>>
>> Can anybody give me access to Quantum Espresso 6.7 wit mGGA library linked
>>
>> (I need SCAN functional) ?
>>
>> I need binary compiled with Microsoft MPI working under Windows 10 ...
>>
>>
>> I had failed to recompiled the code by cygwin64 environment myself ...
>>
>> I had found only 6.4.1 Quantum Espresso pre-compiled on internet ...
>>
>>
>> Pleas, can anybody with more experiences with QE compilation under Win
>> help ?
>>
>>
>> Michal Husak
>>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Mon, 12 Apr 2021 18:22:02 +0430
>> From: sara bagheri <sarabagheri.qe at gmail.com>
>> To: users at lists.quantum-espresso.org
>> Subject: [QE-users] Error (#29) in NEB calculation
>> Message-ID:
>> <CAD2v=GdbfrP2jqEwZNm=
>> DaAP7whmohCG0tiNWAk4Mcj_k3qVqw at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Hello,
>> I have a problem in NEB.x calculation. My input file is as follows:
>>
>> BEGIN
>> BEGIN_PATH_INPUT
>> &PATH
>> restart_mode = 'from_scratch'
>> string_method = 'neb',
>> nstep_path = 20,
>> ds = 2.D0,
>> opt_scheme = "broyden",
>> num_of_images = 4,
>> k_max = 1.5D0
>> k_min = 0.5D0
>> CI_scheme = "auto",
>> path_thr = 0.1D0,
>> first_last_opt = .true.,
>> minimum_image = .true.,
>> /
>> END_PATH_INPUT
>> BEGIN_ENGINE_INPUT
>> &CONTROL
>> prefix = 'neb',
>> outdir = 'tmp',
>> pseudo_dir = '/pseudo',
>> /
>> &SYSTEM
>> ibrav = 4,
>> celldm(1) = 12.260751782,
>> celldm(3) = 3.0825615905,
>> nat = 9,
>> ntyp = 3,
>> ecutwfc = 50.0,
>> ecutrho = 225,
>> occupations ='smearing',
>> smearing ='gaussian',
>> degauss =0.01,
>> /
>> &ELECTRONS
>> mixing_beta=0.7
>> conv_thr=1.0d-8
>> electron_maxstep=100
>> /
>> &IONS
>> /
>> ATOMIC_SPECIES
>> X 1 X.pbe-n-kjpaw_psl.1.0.0.UPF
>> Y 2 Y.pbe-spn-kjpaw_psl.1.0.0.UPF
>> Z 3 Z.pbe-spn-kjpaw_psl.1.0.0.UPF
>>
>> BEGIN_POSITIONS
>> FIRST_IMAGE
>> ATOMIC_POSITIONS { angstrom }
>> X -0.0000000000 1.8866545407 7.7523092888
>> X -1.6101631625 4.6755389462 7.7523092888
>> X 1.6101631625 4.6755389462 7.7523092888
>> X 3.2440539230 1.8729554050 7.7406259341
>> Y 0.0000000000 3.7459108110 9.4066138286
>> Y 1.6044473778 0.9263281243 9.4077664654
>> Y 3.2440539230 3.7662099664 9.4077664654
>> Y 4.8836604682 0.9263281243 9.4077664654
>> Z 3.2440539230 1.8729554050 10.7787668709
>> INTERMEDIATE_IMAGE
>> ATOMIC_POSITIONS { angstrom }
>> X 0.0000000000 1.8501505760 7.7123609984
>> X -1.6417765232 4.6937909285 7.7123609984
>> X 1.6417765232 4.6937909285 7.7123609984
>> X 3.2440539230 1.8729554050 7.7268056148
>> Y 0.0000000000 3.7459108110 9.3180627961
>> Y 1.6213362026 0.9360788919 9.3827750051
>> Y 3.2440539230 3.7467084312 9.3827750051
>> Y 4.8667716434 0.9360788919 9.3827750051
>> Z 0.0000000000 3.7459108110 11.4861373284
>> LAST_IMAGE
>> ATOMIC_POSITIONS { angstrom }
>> X 0.0125417317 1.8717262287 7.7502476656
>> X -1.6272333300 4.7118999482 7.7502476656
>> X 1.6272333300 4.6974180038 7.7381289221
>> X 3.2419249273 1.8717262287 7.7502476656
>> Y -0.0174767989 3.7478441683 9.4024638512
>> Y 1.6272333300 0.9394836000 9.4015449134
>> Y 3.2719434579 3.7478441683 9.4024638512
>> Y 4.8816999880 0.9596640691 9.4024638512
>> Z 1.6272333300 4.6974180038 10.7679378388
>> END_POSITIONS
>> K_POINTS { automatic }
>> 8 8 1 0 0 0
>> END_ENGINE_INPUT
>> END
>>
>> and I got the following error:
>>
>> ------------------------------ iteration 2
>> ------------------------------
>>
>> tcpu = 7104.3 self-consistency for image 1
>> tcpu = 7785.2 self-consistency for image 2
>>
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> Error in routine read_wfc (29):
>> cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> stopping ...
>> When I checked the address mentioned in the error, 13 files were created
>> (wfc1-wfc13) but wfc14 was not created.
>>
>> Can anyone tell me what the problem is?
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 4
>> Date: Tue, 13 Apr 2021 09:25:37 +0430
>> From: Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: [QE-users] vc-cp
>> Message-ID:
>> <
>> CANfJyHQEXT0OdYj4BMf0PK1fuMubStx7kagE5EUcOgSdwMGhqQ at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear all,
>>
>> I am trying to relax a large structure (about 100 atoms) containing
>> organic
>> molecules. Since vc-relax using the BFGS algorithm takes a long time to
>> converge, I want to relax the structure using the Car-Parrinello method
>> (QE_6.7). I am wondering if the following procedure is correct:
>>
>> *1) electron relaxation:*
>> &control
>> calculation = 'cp'
>> restart_mode = 'from_scratch'
>> nstep=10000, iprint=10, isave=100,
>> etot_conv_thr=1.d-7,
>> ekin_conv_thr=1.d-7,
>> dt=1.0,
>> ndr=50, ndw=50,
>> /
>> &system
>> ecutwfc = 40, ecutrho = 300,
>> nr1b=20, nr2b=20, nr3b=20,
>> /
>> &electrons
>> electron_dynamics='damp', electron_damping=0.05,
>> emass=300,
>> orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200,
>> conv_thr = 1.0D-6,
>> /
>> &ions
>> ion_dynamics = 'none'
>> /
>> &cell
>> cell_dynamics = 'none'
>> /
>> ......................................................
>>
>> *2) random displacement:*
>> &control
>> calculation = 'cp'
>> restart_mode = 'restart'
>> nstep=10000, iprint=10, isave=100,
>> etot_conv_thr=1.d-7,
>> ekin_conv_thr=1.d-7,
>> dt=1.0,
>> ndr=50, ndw=51,
>> /
>> &system
>> ecutwfc = 40, ecutrho = 300,
>> nr1b=20, nr2b=20, nr3b=20,
>> /
>> &electrons
>> electron_dynamics='damp', electron_damping=0.05,
>> emass=300,
>> orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200,
>> conv_thr = 1.0D-6,
>> /
>> &ions
>> ion_dynamics = 'none'
>> tranp = .true.
>> amprp = 0.03,
>> /
>> &cell
>> cell_dynamics = 'none'
>> /
>> ......................................................
>>
>> *3) running vc-cp including ion_dinamics and cell_dynamics:*
>> &control
>> calculation = 'vc-cp'
>> restart_mode = 'reset_counters'
>> nstep=500000, iprint=10, isave=100,
>> etot_conv_thr=1.d-7,
>> ekin_conv_thr=1.d-7,
>> dt=5.0,
>> ndr=51, ndw=52,
>> /
>> &system
>> ecutwfc = 30, ecutrho = 200,
>> nr1b=20, nr2b=20, nr3b=20,
>> /
>> &electrons
>> electron_dynamics = 'verlet'
>> emass=700,
>> orthogonalization='ortho',
>> conv_thr = 1.0D-6,
>> /
>> &ions
>> ion_dynamics = 'verlet'
>> ion_velocities = 'zero'
>> /
>> &cell
>> cell_dynamics = 'damp-pr'
>> cell_dofree = 'xyz'
>> /
>>
>> I ran three inputs based on the above steps, but the kinetic energy is
>> rising. I ran an scf using pw.x with the positions/cell_parameters at 0th,
>> 1000th, 2000th and ... NFIs, but total_energy and total_force is rising.
>>
>> Any help will be greatly appreciated.
>>
>> Best regards,
>>
>> Mohammad Moaddeli
>> ShirazU
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>>
>> ------------------------------
>>
>> Message: 5
>> Date: Tue, 13 Apr 2021 08:14:18 +0200
>> From: "rbertoss at sissa.it" <rbertoss at sissa.it>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: [QE-users] Ris: vc-cp
>> Message-ID: <20210413061420.2DC60155E at smtp.sissa.it>
>> Content-Type: text/plain; charset="us-ascii"
>>
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>>
>> ------------------------------
>>
>> Message: 6
>> Date: Tue, 13 Apr 2021 08:55:35 +0200
>> From: Paolo Giannozzi <p.giannozzi at gmail.com>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] phonon dispersion of alumina
>> Message-ID:
>> <
>> CAPMgbCuOR0gx_Ftk1jNxRjNBeVFA_pVu1+iosJs4rfM6g26L4A at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> On Mon, Apr 12, 2021 at 1:33 PM Jakob Kraus <
>> jakob.kraus at physik.tu-freiberg.de> wrote:
>>
>> Error in routine davcio (30):
>> > error writing file "./_ph0/alumina.ebar1"
>> >
>>
>> can't reproduce your problem. Verify that you have writing permissions and
>> enough disk space.
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> -------------- next part --------------
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>>
>> ------------------------------
>>
>> Message: 7
>> Date: Tue, 13 Apr 2021 12:26:49 +0530
>> From: Pooja Vyas <poojavyas595 at gmail.com>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: [QE-users] Convergence not achieved after 100 iterations
>> Message-ID:
>> <
>> CA+EPednKv-XKrrFJyzedJQKZM4nAeBZza6NfW5n354f3dcm-ig at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear users,
>> I'm trying to do scf calculation of teragonal I4/mcm CaSiO3. Following is
>> my input. The parameters A and C as well as atomic positions are taken
>> from
>> materials project https://materialsproject.org/materials/mp-3387/ .
>> However, energy doesn't converge after 100 iterations.
>>
>> &control
>> calculation = 'scf',
>> prefix = '5.115_5.115_2_40'
>> tprnfor=.true.
>> tstress=.true.
>> outdir = '/home/nkb/QE/qe6.5/PW/examples/example01/CaSiO3_tetragonal/'
>> pseudo_dir = '/home/nkb/QE/qe6.5/pseudo/'
>> /
>> &system
>> ibrav = 7,
>> A=5.115
>> C=5.115
>> nat = 10,
>> ntyp = 3,
>> ecutwfc = 40,
>> /
>> &electrons
>> diagonalization='david'
>> mixing_mode = 'plain'
>> mixing_beta = 0.7
>> conv_thr = 1.0d-12
>> /
>>
>> ATOMIC_SPECIES
>>
>> Ca 40.078 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF
>> Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF
>> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
>>
>> ATOMIC_POSITIONS {crystal}
>> Ca 0.250 0.750 0.500
>> Ca 0.750 0.250 0.500
>> Si 0.000 0.000 0.000
>> Si 0.500 0.500 0.000
>> O 0.222 0.722 0.9441
>> O 0.250 0.250 0.000
>> O 0.278 0.222 0.500
>> O 0.722 0.778 0.500
>> O 0.750 0.750 0.000
>> O 0.778 0.278 0.0559
>>
>> K_POINTS (automatic)
>> 2 2 2 1 1 1
>>
>> Can anyone let me know what's wrong with my input. Any kind of help is
>> appreciated.
>> Thanks.
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>>
>> ------------------------------
>>
>> Message: 8
>> Date: Tue, 13 Apr 2021 08:59:46 +0200
>> From: Paolo Giannozzi <p.giannozzi at gmail.com>
>> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
>> Subject: Re: [QE-users] Error (#29) in NEB calculation
>> Message-ID:
>> <CAPMgbCvW8fhvd2ZQb7EcGzJ9=
>> Vr0zX2Pfygk-9sUzqqC1n-9YQ at mail.gmail.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> On Mon, Apr 12, 2021 at 3:52 PM sara bagheri <sarabagheri.qe at gmail.com>
>> wrote
>>
>> Can anyone tell me what the problem is?
>> >
>>
>> no, nobody can tell anything without trying first to reproduce the error
>> (provided it is reproducible)
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
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>> ------------------------------
>>
>> Subject: Digest Footer
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
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>>
>> ------------------------------
>>
>> End of users Digest, Vol 165, Issue 10
>> **************************************
>>
>
>
> --
>
> Anish Das
>
> M.Tech. (Materials science and Engineering)
>
> Materials science centre
>
> IIT Kharagpur, India
>
> Mob. +91-9800420192
>
> email id: anishdas39 at gmail.com
>
> Google Scholar: https://goo.gl/d2hW9u
>
> ResearchGate: *https://goo.gl/MY55ee <https://goo.gl/MY55ee>*
>
> LinkedIn: https://goo.gl/2ckhSB
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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