[QE-users] users Digest, Vol 177, Issue 17
Vivek Christhunathan
vivekppn at gmail.com
Tue Apr 19 11:01:41 CEST 2022
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
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://lists.quantum-espresso.org/pipermail/users/attachments/20220418/c2749ec8/attachment-0001.html
> >
>
> ------------------------------
>
> 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 17
> **************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220419/eef425d6/attachment.html>
More information about the users
mailing list