[QE-users] users Digest, Vol 177, Issue 18
Mohamed Saadi
mohamed.saadi at fst.utm.tn
Sun Apr 24 13:04:48 CEST 2022
Program epsilon v.6.4.1 starts on 24Apr2022 at 13: 1:54
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
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
Le sam. 23 avr. 2022 à 06:42, Mohamed Saadi <mohamed.saadi at fst.utm.tn> a
écrit :
> 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
>> 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: 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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>
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