[QE-users] users Digest, Vol 177, Issue 18
Mohamed Saadi
mohamed.saadi at fst.utm.tn
Sat Apr 23 06:42:03 CEST 2022
hi Vivek
Thank you for your response, even with (norm-conserving) PPs, i had the
same problem Error in routine epsilon (1):
> reading namelist ENERGY_GRID.
Le mar. 19 avr. 2022 à 12:00, <users-request at lists.quantum-espresso.org> a
écrit :
> Send users mailing list submissions to
> users at lists.quantum-espresso.org
>
> 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
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> When replying, please edit your Subject line so it is more specific
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>
>
> Today's Topics:
>
> 1. Re: users Digest, Vol 177, Issue 17 (Vivek Christhunathan)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 19 Apr 2022 10:01:41 +0100
> From: Vivek Christhunathan <vivekppn at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] users Digest, Vol 177, Issue 17
> Message-ID:
> <
> CAN1Afcf+u51H-Eza_o0CxUZznZxWH8vRKL6F2RzzsR3fy9HRHA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Mohamed,
>
> >>ATOMIC_SPECIES
> >>Cu 63.54600 Cu.pbe-n-van_ak.UPF
> >>O 15.99940 O.pbe-rrkjus.UPF
> >>Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
>
> I think the pseudopotentials (PPs) used here are USPP. Try to use NC
> (norm-conserving) PPs since the USPP is not implemented in epsilon.x.
>
> Kind Regards,
>
> Vivek C
>
>
> __________________________________
>
> Vivek Christhunathan
>
> PhD researcher
>
> Mechanical Engineering
>
> College of Engineering and Informatics
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway, Ireland
> E-mail: v.christhunathan1 at nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
>
> On Mon, Apr 18, 2022 at 11:00 AM <users-request at lists.quantum-espresso.org
> >
> wrote:
>
> > Send users mailing list submissions to
> > users at lists.quantum-espresso.org
> >
> > 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
> > users-request at lists.quantum-espresso.org
> >
> > You can reach the person managing the list at
> > users-owner at lists.quantum-espresso.org
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of users digest..."
> >
> >
> > Today's Topics:
> >
> > 1. Re: epsilon calculation (Mohamed Saadi)
> > 2. epsilon calculation (Mohamed Saadi)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Mon, 18 Apr 2022 06:27:26 +0200
> > From: Mohamed Saadi <mohamed.saadi at fst.utm.tn>
> > To: users at lists.quantum-espresso.org
> > Subject: Re: [QE-users] epsilon calculation
> > Message-ID:
> > <
> > CANuzBu_smV1c89rKnuvLXQEyuUreK+Snc-eYtZsWWKBtXJAcJA at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > i have already do my account, so i hope having a response to my problem.
> >
> > Le lun. 18 avr. 2022 ? 00:08, Mohamed Saadi <mohamed.saadi at fst.utm.tn> a
> > ?crit :
> >
> > > in this one you will found my compilation
> > > my question is why i had a crash in epsilon calculation
> > >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: <
> >
> http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/16ad6015/attachment-0001.html
> > >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Mon, 18 Apr 2022 10:52:43 +0200
> > From: Mohamed Saadi <mohamed.saadi at fst.utm.tn>
> > To: users at lists.quantum-espresso.org
> > Subject: [QE-users] epsilon calculation
> > Message-ID:
> > <
> > CANuzBu-ZSR_a7Sxm1fBzt3HiUfokCjYJPYuufXRwG5N84vK2KA at mail.gmail.com>
> > Content-Type: text/plain; charset="utf-8"
> >
> > I tried to calculate epsilon but I got a crash message. Can you help me
> to
> > fix the problem. thank you all.
> > this the scf.in
> > &CONTROL
> > calculation = "scf"
> > etot_conv_thr = 2.00000e-01
> > forc_conv_thr = 1.00000e-01
> > max_seconds = 8.64000e+04
> > outdir = './out/'
> > prefix = 'aiida'
> > pseudo_dir = './pseudo/'
> > restart_mode = "from_scratch"
> > tprnfor = .TRUE.
> > tstress = .TRUE.
> > verbosity = "high"
> > /
> >
> > &SYSTEM
> > a = 5.41413e+00
> > b = 7.66103e+00
> > c = 5.43413e+00
> > constrained_magnetization = "none"
> > degauss = 1.00000e-02
> > ecutrho = 3.69050e+02
> > ecutwfc = 4.10056e+01
> > ibrav = 8
> > lda_plus_u = .FALSE.
> > nat = 20
> > nbnd = 160
> > nosym = .TRUE.
> > nspin = 2
> > ntyp = 3
> > occupations = "smearing"
> > smearing = "gaussian"
> > starting_magnetization(1) = 1.00000e-01
> > starting_magnetization(2) = 1.00000e-01
> > starting_magnetization(3) = 5.38462e-01
> > /
> >
> > &ELECTRONS
> > conv_thr = 4.00000e-09
> > electron_maxstep = 80
> > mixing_beta = 4.00000e-01
> > startingpot = "atomic"
> > startingwfc = "atomic+random"
> > /
> >
> > K_POINTS {automatic}
> > 2 2 2 0 0 0
> >
> > ATOMIC_SPECIES
> > Cu 63.54600 Cu.pbe-n-van_ak.UPF
> > O 15.99940 O.pbe-rrkjus.UPF
> > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
> >
> > ATOMIC_POSITIONS {angstrom}
> > Cu 2.707064 0.000000 0.000000
> > Cu 2.707064 3.830516 0.000000
> > Cu 0.000000 0.000000 2.717067
> > Cu 0.000000 3.830516 2.717067
> > O 2.691012 5.745774 0.354333
> > O 1.193602 0.271020 1.213727
> > O 1.193602 3.559496 1.213727
> > O 3.900665 0.271020 1.503340
> > O 3.900665 3.559496 1.503340
> > O 5.398075 5.745774 2.362733
> > O 0.016052 1.915258 3.071400
> > O 1.513462 4.101536 3.930793
> > O 1.513462 7.390012 3.930793
> > O 4.220525 4.101536 4.220406
> > O 4.220525 7.390012 4.220406
> > O 2.723115 1.915258 5.079800
> > Pr 5.228475 1.915258 0.034440
> > Pr 2.521412 1.915258 2.682627
> > Pr 2.892715 5.745774 2.751506
> > Pr 0.185652 5.745774 5.399693
> >
> > the nscf.in
> > &CONTROL
> > calculation = "nscf"
> > etot_conv_thr = 2.00000e-01
> > forc_conv_thr = 1.00000e-01
> > max_seconds = 8.64000e+04
> > outdir = './out/'
> > prefix = 'aiida'
> > pseudo_dir = './pseudo/'
> > tprnfor = .TRUE.
> > tstress = .TRUE.
> > verbosity = "high"
> > /
> >
> > &SYSTEM
> > a = 5.41413e+00
> > b = 7.66103e+00
> > c = 5.43413e+00
> > constrained_magnetization = "none"
> > degauss = 1.00000e-02
> > ecutrho = 3.69050e+02
> > ecutwfc = 4.10056e+01
> > ibrav = 8
> > lda_plus_u = .FALSE.
> > nat = 20
> > nbnd = 160
> > nosym = .TRUE.
> > nspin = 2
> > ntyp = 3
> > occupations = "smearing"
> > smearing = "gaussian"
> > starting_magnetization(1) = 1.00000e-01
> > starting_magnetization(2) = 1.00000e-01
> > starting_magnetization(3) = 5.38462e-01
> > /
> >
> > &ELECTRONS
> > conv_thr = 4.00000e-09
> > electron_maxstep = 80
> > mixing_beta = 4.00000e-01
> > startingpot = "atomic"
> > startingwfc = "atomic+random"
> > /
> >
> > &DOS
> > degauss = 1.00000e-02
> > deltae = 1.00000e-02
> > emax = 5.00000e+01
> > emin = -5.00000e+01
> > ngauss = 0
> > /
> >
> > &PROJWFC
> > degauss = 1.00000e-02
> > deltae = 1.00000e-02
> > emax = 5.00000e+01
> > emin = -5.00000e+01
> > ngauss = 0
> > /
> >
> > K_POINTS {crystal}
> > 240
> > 0.000000 0.000000 0.000000 1.000000
> > 0.022727 0.000000 0.000000 1.000000
> > 0.045455 0.000000 0.000000 1.000000
> > 0.068182 0.000000 0.000000 1.000000
> > 0.090909 0.000000 0.000000 1.000000
> > 0.113636 0.000000 0.000000 1.000000
> > 0.136364 0.000000 0.000000 1.000000
> > 0.159091 0.000000 0.000000 1.000000
> > 0.181818 0.000000 0.000000 1.000000
> > 0.204545 0.000000 0.000000 1.000000
> > 0.227273 0.000000 0.000000 1.000000
> > 0.250000 0.000000 0.000000 1.000000
> > 0.272727 0.000000 0.000000 1.000000
> > 0.295455 0.000000 0.000000 1.000000
> > 0.318182 0.000000 0.000000 1.000000
> > 0.340909 0.000000 0.000000 1.000000
> > 0.363636 0.000000 0.000000 1.000000
> > 0.386364 0.000000 0.000000 1.000000
> > 0.409091 0.000000 0.000000 1.000000
> > 0.431818 0.000000 0.000000 1.000000
> > 0.454545 0.000000 0.000000 1.000000
> > 0.477273 0.000000 0.000000 1.000000
> > 0.500000 0.000000 0.000000 1.000000
> > 0.500000 0.033333 0.000000 1.000000
> > 0.500000 0.066667 0.000000 1.000000
> > 0.500000 0.100000 0.000000 1.000000
> > 0.500000 0.133333 0.000000 1.000000
> > 0.500000 0.166667 0.000000 1.000000
> > 0.500000 0.200000 0.000000 1.000000
> > 0.500000 0.233333 0.000000 1.000000
> > 0.500000 0.266667 0.000000 1.000000
> > 0.500000 0.300000 0.000000 1.000000
> > 0.500000 0.333333 0.000000 1.000000
> > 0.500000 0.366667 0.000000 1.000000
> > 0.500000 0.400000 0.000000 1.000000
> > 0.500000 0.433333 0.000000 1.000000
> > 0.500000 0.466667 0.000000 1.000000
> > 0.500000 0.500000 0.000000 1.000000
> > 0.477273 0.500000 0.000000 1.000000
> > 0.454545 0.500000 0.000000 1.000000
> > 0.431818 0.500000 0.000000 1.000000
> > 0.409091 0.500000 0.000000 1.000000
> > 0.386364 0.500000 0.000000 1.000000
> > 0.363636 0.500000 0.000000 1.000000
> > 0.340909 0.500000 0.000000 1.000000
> > 0.318182 0.500000 0.000000 1.000000
> > 0.295455 0.500000 0.000000 1.000000
> > 0.272727 0.500000 0.000000 1.000000
> > 0.250000 0.500000 0.000000 1.000000
> > 0.227273 0.500000 0.000000 1.000000
> > 0.204545 0.500000 0.000000 1.000000
> > 0.181818 0.500000 0.000000 1.000000
> > 0.159091 0.500000 0.000000 1.000000
> > 0.136364 0.500000 0.000000 1.000000
> > 0.113636 0.500000 0.000000 1.000000
> > 0.090909 0.500000 0.000000 1.000000
> > 0.068182 0.500000 0.000000 1.000000
> > 0.045455 0.500000 0.000000 1.000000
> > 0.022727 0.500000 0.000000 1.000000
> > 0.000000 0.500000 0.000000 1.000000
> > 0.000000 0.466667 0.000000 1.000000
> > 0.000000 0.433333 0.000000 1.000000
> > 0.000000 0.400000 0.000000 1.000000
> > 0.000000 0.366667 0.000000 1.000000
> > 0.000000 0.333333 0.000000 1.000000
> > 0.000000 0.300000 0.000000 1.000000
> > 0.000000 0.266667 0.000000 1.000000
> > 0.000000 0.233333 0.000000 1.000000
> > 0.000000 0.200000 0.000000 1.000000
> > 0.000000 0.166667 0.000000 1.000000
> > 0.000000 0.133333 0.000000 1.000000
> > 0.000000 0.100000 0.000000 1.000000
> > 0.000000 0.066667 0.000000 1.000000
> > 0.000000 0.033333 0.000000 1.000000
> > 0.000000 0.000000 0.000000 1.000000
> > 0.000000 0.000000 0.022727 1.000000
> > 0.000000 0.000000 0.045455 1.000000
> > 0.000000 0.000000 0.068182 1.000000
> > 0.000000 0.000000 0.090909 1.000000
> > 0.000000 0.000000 0.113636 1.000000
> > 0.000000 0.000000 0.136364 1.000000
> > 0.000000 0.000000 0.159091 1.000000
> > 0.000000 0.000000 0.181818 1.000000
> > 0.000000 0.000000 0.204545 1.000000
> > 0.000000 0.000000 0.227273 1.000000
> > 0.000000 0.000000 0.250000 1.000000
> > 0.000000 0.000000 0.272727 1.000000
> > 0.000000 0.000000 0.295455 1.000000
> > 0.000000 0.000000 0.318182 1.000000
> > 0.000000 0.000000 0.340909 1.000000
> > 0.000000 0.000000 0.363636 1.000000
> > 0.000000 0.000000 0.386364 1.000000
> > 0.000000 0.000000 0.409091 1.000000
> > 0.000000 0.000000 0.431818 1.000000
> > 0.000000 0.000000 0.454545 1.000000
> > 0.000000 0.000000 0.477273 1.000000
> > 0.000000 0.000000 0.500000 1.000000
> > 0.022727 0.000000 0.500000 1.000000
> > 0.045455 0.000000 0.500000 1.000000
> > 0.068182 0.000000 0.500000 1.000000
> > 0.090909 0.000000 0.500000 1.000000
> > 0.113636 0.000000 0.500000 1.000000
> > 0.136364 0.000000 0.500000 1.000000
> > 0.159091 0.000000 0.500000 1.000000
> > 0.181818 0.000000 0.500000 1.000000
> > 0.204545 0.000000 0.500000 1.000000
> > 0.227273 0.000000 0.500000 1.000000
> > 0.250000 0.000000 0.500000 1.000000
> > 0.272727 0.000000 0.500000 1.000000
> > 0.295455 0.000000 0.500000 1.000000
> > 0.318182 0.000000 0.500000 1.000000
> > 0.340909 0.000000 0.500000 1.000000
> > 0.363636 0.000000 0.500000 1.000000
> > 0.386364 0.000000 0.500000 1.000000
> > 0.409091 0.000000 0.500000 1.000000
> > 0.431818 0.000000 0.500000 1.000000
> > 0.454545 0.000000 0.500000 1.000000
> > 0.477273 0.000000 0.500000 1.000000
> > 0.500000 0.000000 0.500000 1.000000
> > 0.500000 0.033333 0.500000 1.000000
> > 0.500000 0.066667 0.500000 1.000000
> > 0.500000 0.100000 0.500000 1.000000
> > 0.500000 0.133333 0.500000 1.000000
> > 0.500000 0.166667 0.500000 1.000000
> > 0.500000 0.200000 0.500000 1.000000
> > 0.500000 0.233333 0.500000 1.000000
> > 0.500000 0.266667 0.500000 1.000000
> > 0.500000 0.300000 0.500000 1.000000
> > 0.500000 0.333333 0.500000 1.000000
> > 0.500000 0.366667 0.500000 1.000000
> > 0.500000 0.400000 0.500000 1.000000
> > 0.500000 0.433333 0.500000 1.000000
> > 0.500000 0.466667 0.500000 1.000000
> > 0.500000 0.500000 0.500000 1.000000
> > 0.477273 0.500000 0.500000 1.000000
> > 0.454545 0.500000 0.500000 1.000000
> > 0.431818 0.500000 0.500000 1.000000
> > 0.409091 0.500000 0.500000 1.000000
> > 0.386364 0.500000 0.500000 1.000000
> > 0.363636 0.500000 0.500000 1.000000
> > 0.340909 0.500000 0.500000 1.000000
> > 0.318182 0.500000 0.500000 1.000000
> > 0.295455 0.500000 0.500000 1.000000
> > 0.272727 0.500000 0.500000 1.000000
> > 0.250000 0.500000 0.500000 1.000000
> > 0.227273 0.500000 0.500000 1.000000
> > 0.204545 0.500000 0.500000 1.000000
> > 0.181818 0.500000 0.500000 1.000000
> > 0.159091 0.500000 0.500000 1.000000
> > 0.136364 0.500000 0.500000 1.000000
> > 0.113636 0.500000 0.500000 1.000000
> > 0.090909 0.500000 0.500000 1.000000
> > 0.068182 0.500000 0.500000 1.000000
> > 0.045455 0.500000 0.500000 1.000000
> > 0.022727 0.500000 0.500000 1.000000
> > 0.000000 0.500000 0.500000 1.000000
> > 0.000000 0.466667 0.500000 1.000000
> > 0.000000 0.433333 0.500000 1.000000
> > 0.000000 0.400000 0.500000 1.000000
> > 0.000000 0.366667 0.500000 1.000000
> > 0.000000 0.333333 0.500000 1.000000
> > 0.000000 0.300000 0.500000 1.000000
> > 0.000000 0.266667 0.500000 1.000000
> > 0.000000 0.233333 0.500000 1.000000
> > 0.000000 0.200000 0.500000 1.000000
> > 0.000000 0.166667 0.500000 1.000000
> > 0.000000 0.133333 0.500000 1.000000
> > 0.000000 0.100000 0.500000 1.000000
> > 0.000000 0.066667 0.500000 1.000000
> > 0.000000 0.033333 0.500000 1.000000
> > 0.000000 0.000000 0.500000 1.000000
> > 0.500000 0.000000 0.000000 1.000000
> > 0.500000 0.000000 0.022727 1.000000
> > 0.500000 0.000000 0.045455 1.000000
> > 0.500000 0.000000 0.068182 1.000000
> > 0.500000 0.000000 0.090909 1.000000
> > 0.500000 0.000000 0.113636 1.000000
> > 0.500000 0.000000 0.136364 1.000000
> > 0.500000 0.000000 0.159091 1.000000
> > 0.500000 0.000000 0.181818 1.000000
> > 0.500000 0.000000 0.204545 1.000000
> > 0.500000 0.000000 0.227273 1.000000
> > 0.500000 0.000000 0.250000 1.000000
> > 0.500000 0.000000 0.272727 1.000000
> > 0.500000 0.000000 0.295455 1.000000
> > 0.500000 0.000000 0.318182 1.000000
> > 0.500000 0.000000 0.340909 1.000000
> > 0.500000 0.000000 0.363636 1.000000
> > 0.500000 0.000000 0.386364 1.000000
> > 0.500000 0.000000 0.409091 1.000000
> > 0.500000 0.000000 0.431818 1.000000
> > 0.500000 0.000000 0.454545 1.000000
> > 0.500000 0.000000 0.477273 1.000000
> > 0.500000 0.000000 0.500000 1.000000
> > 0.000000 0.500000 0.000000 1.000000
> > 0.000000 0.500000 0.022727 1.000000
> > 0.000000 0.500000 0.045455 1.000000
> > 0.000000 0.500000 0.068182 1.000000
> > 0.000000 0.500000 0.090909 1.000000
> > 0.000000 0.500000 0.113636 1.000000
> > 0.000000 0.500000 0.136364 1.000000
> > 0.000000 0.500000 0.159091 1.000000
> > 0.000000 0.500000 0.181818 1.000000
> > 0.000000 0.500000 0.204545 1.000000
> > 0.000000 0.500000 0.227273 1.000000
> > 0.000000 0.500000 0.250000 1.000000
> > 0.000000 0.500000 0.272727 1.000000
> > 0.000000 0.500000 0.295455 1.000000
> > 0.000000 0.500000 0.318182 1.000000
> > 0.000000 0.500000 0.340909 1.000000
> > 0.000000 0.500000 0.363636 1.000000
> > 0.000000 0.500000 0.386364 1.000000
> > 0.000000 0.500000 0.409091 1.000000
> > 0.000000 0.500000 0.431818 1.000000
> > 0.000000 0.500000 0.454545 1.000000
> > 0.000000 0.500000 0.477273 1.000000
> > 0.000000 0.500000 0.500000 1.000000
> > 0.500000 0.500000 0.000000 1.000000
> > 0.500000 0.500000 0.022727 1.000000
> > 0.500000 0.500000 0.045455 1.000000
> > 0.500000 0.500000 0.068182 1.000000
> > 0.500000 0.500000 0.090909 1.000000
> > 0.500000 0.500000 0.113636 1.000000
> > 0.500000 0.500000 0.136364 1.000000
> > 0.500000 0.500000 0.159091 1.000000
> > 0.500000 0.500000 0.181818 1.000000
> > 0.500000 0.500000 0.204545 1.000000
> > 0.500000 0.500000 0.227273 1.000000
> > 0.500000 0.500000 0.250000 1.000000
> > 0.500000 0.500000 0.272727 1.000000
> > 0.500000 0.500000 0.295455 1.000000
> > 0.500000 0.500000 0.318182 1.000000
> > 0.500000 0.500000 0.340909 1.000000
> > 0.500000 0.500000 0.363636 1.000000
> > 0.500000 0.500000 0.386364 1.000000
> > 0.500000 0.500000 0.409091 1.000000
> > 0.500000 0.500000 0.431818 1.000000
> > 0.500000 0.500000 0.454545 1.000000
> > 0.500000 0.500000 0.477273 1.000000
> > 0.500000 0.500000 0.500000 1.000000
> >
> > ATOMIC_SPECIES
> > Cu 63.54600 Cu.pbe-n-van_ak.UPF
> > O 15.99940 O.pbe-rrkjus.UPF
> > Pr 140.90765 Pr.pbe-spdn-rrkjus_psl.1.0.0.UPF
> >
> > ATOMIC_POSITIONS {angstrom}
> > Cu 2.707064 0.000000 0.000000
> > Cu 2.707064 3.830516 0.000000
> > Cu 0.000000 0.000000 2.717067
> > Cu 0.000000 3.830516 2.717067
> > O 2.691012 5.745774 0.354333
> > O 1.193602 0.271020 1.213727
> > O 1.193602 3.559496 1.213727
> > O 3.900665 0.271020 1.503340
> > O 3.900665 3.559496 1.503340
> > O 5.398075 5.745774 2.362733
> > O 0.016052 1.915258 3.071400
> > O 1.513462 4.101536 3.930793
> > O 1.513462 7.390012 3.930793
> > O 4.220525 4.101536 4.220406
> > O 4.220525 7.390012 4.220406
> > O 2.723115 1.915258 5.079800
> > Pr 5.228475 1.915258 0.034440
> > Pr 2.521412 1.915258 2.682627
> > Pr 2.892715 5.745774 2.751506
> > Pr 0.185652 5.745774 5.399693
> >
> > the eps.in
> > &inputpp
> > calculation = 'jdos'
> > outdir = './out/'
> > prefix = 'aiida'
> > /
> > &energy_grid
> > smeartype ='gauss'
> > intersmear = 0.136d0
> > intrasmear = 0.01d0
> > wmax = 30.0d0
> > wmin = 0.0d0
> > nw = 600
> > shift= 0.0d0
> > /
> > eps.out
> >
> > Program epsilon v.6.4.1 starts on 18Apr2022 at 0: 4:40
> >
> > 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
> >
> > Parallel version (MPI & OpenMP), running on 4 processor cores
> > Number of MPI processes: 1
> > Threads/MPI process: 4
> >
> > MPI processes distributed on 1 nodes
> >
> >
> > Reading input file...
> >
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine epsilon (1):
> > reading namelist ENERGY_GRID
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> >
> > job aborted:
> > [ranks] message
> >
> > [0] application aborted
> > aborting MPI_COMM_WORLD (comm=0x44000000), error 1, comm rank 0
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> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
> >
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples.
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > ------------------------------
> >
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> Subject: Digest Footer
>
> _______________________________________________
>
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 177, Issue 18
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