[Thermo_pw-forum] error on monoclinic band structure
Andrea Dal Corso
dalcorso at sissa.it
Wed Feb 17 14:21:04 CET 2016
If the angle is 90 degree, then the lattice is orthorombic, not
monoclinic. You can change ibrav.
Andrea
On Wed, 2016-02-17 at 13:09 +0100, agbaoye at physics.unaab.edu.ng wrote:
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> > Today's Topics:
> >
> > 1. Error on monoclinic band structure (agbaoye at physics.unaab.edu.ng)
> > 2. Re: Error on monoclinic band structure (Andrea Dal Corso)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Tue, 16 Feb 2016 12:37:55 +0100
> > From: agbaoye at physics.unaab.edu.ng
> > Subject: [Thermo_pw-forum] Error on monoclinic band structure
> > To: thermo_pw-forum at qeforge.qe-forge.org
> > Message-ID:
> > <647ae1480ff4802e22bd05a25f051513.squirrel at webmail.physics.unaab.edu.ng>
> >
> > Content-Type: text/plain;charset=iso-8859-1
> >
> > i am trying to calculate the band structure of a monoclinic lattice
> > structure and cannot allocate hpsi please i need assistance on how i can
> > continue
> >
> > this is a copy of my input file
> > cat > thermo_control << EOF
> > &INPUT_THERMO
> > what='scf_bands',
> > emax_input=4,
> > emin_input=-4
> > nbnd_bands=16,
> > /
> > EOF
> >
> > cat > pedot.scf_bands.in << EOF
> > &control
> > calculation = 'scf'
> > prefix='pedot',
> > pseudo_dir = '$PSEUDO_DIR/',
> > outdir='$TMP_DIR/'
> > /
> > &system
> > ibrav=12,
> > celldm(1)=19.8374
> > celldm(2)=0.7429
> > celldm(3)=0.5925
> > celldm(4)=0.0000
> > nat= 52,
> > ntyp= 4,
> > ecutwfc = 100
> > ecutrho = 400,
> > london=.TRUE.,
> > /
> > &electrons
> > electron_maxstep=500
> > /
> > ATOMIC_SPECIES
> > C 12 C.pbe-hgh.UPF
> > O 16 O.pbe-mt.UPF
> > S 32 S.pbe-hgh.UPF
> > H 2 H.pbe-vbc.UPF
> >
> > ATOMIC_POSITIONS (crystal)
> > C 0.017871641 0.587840953 0.018124357
> > C 0.982128359 0.412159047 0.981875654
> > C 0.982128359 0.587840953 0.481875654
> > C 0.017871641 0.412159047 0.518124346
> > C 0.143142661 0.659720256 0.168199378
> > C 0.856857354 0.340279774 0.831800622
> > C 0.856857354 0.659720256 0.331800622
> > C 0.143142661 0.340279774 0.668199378
> > C 0.143553634 0.839754152 0.168931569
> > C 0.856446351 0.160245818 0.831068431
> > C 0.856446351 0.839754152 0.331068431
> > C 0.143553634 0.160245818 0.668931569
> > C 0.018120181 0.912337354 0.019773233
> > C 0.981879828 0.087662631 0.980226756
> > C 0.981879828 0.912337354 0.480226756
> > C 0.018120181 0.087662631 0.519773244
> > C 0.359531014 0.659824098 0.485477910
> > C 0.640468986 0.340175872 0.514522090
> > C 0.640468986 0.659824098 0.014522090
> > C 0.359531014 0.340175872 0.985477910
> > C 0.378550192 0.833468149 0.397863865
> > C 0.621449778 0.166531821 0.602136135
> > C 0.621449778 0.833468149 0.102136135
> > C 0.378550192 0.166531821 0.897863865
> > S 0.901584530 0.750494811 0.875526950
> > S 0.098415485 0.249505174 0.124473058
> > S 0.098415485 0.750494811 0.624473050
> > S 0.901584530 0.249505174 0.375526950
> > O 0.255323262 0.562059222 0.303809298
> > O 0.744676723 0.437940749 0.696190732
> > O 0.744676723 0.562059222 0.196190702
> > O 0.255323262 0.437940749 0.803809268
> > O 0.255418733 0.934311820 0.313034340
> > O 0.744581282 0.065688209 0.686965631
> > O 0.744581282 0.934311820 0.186965660
> > O 0.255418733 0.065688209 0.813034369
> > H 0.455516044 0.586098086 0.544658904
> > H 0.544483926 0.413901943 0.455341096
> > H 0.544483926 0.586098086 0.955341096
> > H 0.455516044 0.413901943 0.044658904
> > H 0.331926684 0.675017279 0.631582325
> > H 0.668073316 0.324982721 0.368417675
> > H 0.668073316 0.675017279 0.868417675
> > H 0.331926684 0.324982721 0.131582325
> > H 0.410919536 0.818489328 0.256363880
> > H 0.589080464 0.181510657 0.743636090
> > H 0.589080464 0.818489328 0.243636120
> > H 0.410919536 0.181510657 0.756363910
> > H 0.456964022 0.904566537 0.543609849
> > H 0.543035948 0.095433493 0.456390151
> > H 0.543035948 0.904566537 0.956390151
> > H 0.456964022 0.095433493 0.043609849
> > K_POINTS Automatic
> > 2 3 3 1 1 1
> >
> > Agbaoye Ridwan Olamide
> > Federal University of Agriculture, Abeokuta
> > M.Sc. in view
> >
> >
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Tue, 16 Feb 2016 15:20:44 +0100
> > From: Andrea Dal Corso <dalcorso at sissa.it>
> > Subject: Re: [Thermo_pw-forum] Error on monoclinic band structure
> > To: thermo_pw-forum at qeforge.qe-forge.org
> > Message-ID: <1455632444.24286.39.camel at ulisse.cm.sissa.it>
> > Content-Type: text/plain; charset="UTF-8"
> >
> > This does not seem a problem of thermo_pw.
> > Is your input running on pw.x? You might need more memory than you have
> > on your machine.
> > nbnd_bands=16 is also too low for your system.
> >
> > Why are you using a monoclinic lattice if
> > celldm(4)=0.0000
> >
> >
> > HTH,
> >
> > Andrea
> >
> >
> > On Tue, 2016-02-16 at 12:37 +0100, agbaoye at physics.unaab.edu.ng wrote:
> >> i am trying to calculate the band structure of a monoclinic lattice
> >> structure and cannot allocate hpsi please i need assistance on how i can
> >> continue
> >>
> >> this is a copy of my input file
> >> cat > thermo_control << EOF
> >> &INPUT_THERMO
> >> what='scf_bands',
> >> emax_input=4,
> >> emin_input=-4
> >> nbnd_bands=16,
> >> /
> >> EOF
> >>
> >> cat > pedot.scf_bands.in << EOF
> >> &control
> >> calculation = 'scf'
> >> prefix='pedot',
> >> pseudo_dir = '$PSEUDO_DIR/',
> >> outdir='$TMP_DIR/'
> >> /
> >> &system
> >> ibrav=12,
> >> celldm(1)=19.8374
> >> celldm(2)=0.7429
> >> celldm(3)=0.5925
> >> celldm(4)=0.0000
> >> nat= 52,
> >> ntyp= 4,
> >> ecutwfc = 100
> >> ecutrho = 400,
> >> london=.TRUE.,
> >> /
> >> &electrons
> >> electron_maxstep=500
> >> /
> >> ATOMIC_SPECIES
> >> C 12 C.pbe-hgh.UPF
> >> O 16 O.pbe-mt.UPF
> >> S 32 S.pbe-hgh.UPF
> >> H 2 H.pbe-vbc.UPF
> >>
> >> ATOMIC_POSITIONS (crystal)
> >> C 0.017871641 0.587840953 0.018124357
> >> C 0.982128359 0.412159047 0.981875654
> >> C 0.982128359 0.587840953 0.481875654
> >> C 0.017871641 0.412159047 0.518124346
> >> C 0.143142661 0.659720256 0.168199378
> >> C 0.856857354 0.340279774 0.831800622
> >> C 0.856857354 0.659720256 0.331800622
> >> C 0.143142661 0.340279774 0.668199378
> >> C 0.143553634 0.839754152 0.168931569
> >> C 0.856446351 0.160245818 0.831068431
> >> C 0.856446351 0.839754152 0.331068431
> >> C 0.143553634 0.160245818 0.668931569
> >> C 0.018120181 0.912337354 0.019773233
> >> C 0.981879828 0.087662631 0.980226756
> >> C 0.981879828 0.912337354 0.480226756
> >> C 0.018120181 0.087662631 0.519773244
> >> C 0.359531014 0.659824098 0.485477910
> >> C 0.640468986 0.340175872 0.514522090
> >> C 0.640468986 0.659824098 0.014522090
> >> C 0.359531014 0.340175872 0.985477910
> >> C 0.378550192 0.833468149 0.397863865
> >> C 0.621449778 0.166531821 0.602136135
> >> C 0.621449778 0.833468149 0.102136135
> >> C 0.378550192 0.166531821 0.897863865
> >> S 0.901584530 0.750494811 0.875526950
> >> S 0.098415485 0.249505174 0.124473058
> >> S 0.098415485 0.750494811 0.624473050
> >> S 0.901584530 0.249505174 0.375526950
> >> O 0.255323262 0.562059222 0.303809298
> >> O 0.744676723 0.437940749 0.696190732
> >> O 0.744676723 0.562059222 0.196190702
> >> O 0.255323262 0.437940749 0.803809268
> >> O 0.255418733 0.934311820 0.313034340
> >> O 0.744581282 0.065688209 0.686965631
> >> O 0.744581282 0.934311820 0.186965660
> >> O 0.255418733 0.065688209 0.813034369
> >> H 0.455516044 0.586098086 0.544658904
> >> H 0.544483926 0.413901943 0.455341096
> >> H 0.544483926 0.586098086 0.955341096
> >> H 0.455516044 0.413901943 0.044658904
> >> H 0.331926684 0.675017279 0.631582325
> >> H 0.668073316 0.324982721 0.368417675
> >> H 0.668073316 0.675017279 0.868417675
> >> H 0.331926684 0.324982721 0.131582325
> >> H 0.410919536 0.818489328 0.256363880
> >> H 0.589080464 0.181510657 0.743636090
> >> H 0.589080464 0.818489328 0.243636120
> >> H 0.410919536 0.181510657 0.756363910
> >> H 0.456964022 0.904566537 0.543609849
> >> H 0.543035948 0.095433493 0.456390151
> >> H 0.543035948 0.904566537 0.956390151
> >> H 0.456964022 0.095433493 0.043609849
> >> K_POINTS Automatic
> >> 2 3 3 1 1 1
> >>
> >> Agbaoye Ridwan Olamide
> >> Federal University of Agriculture, Abeokuta
> >> M.Sc. in view
> >>
> >> _______________________________________________
> >> Thermo_pw-forum mailing list
> >> Thermo_pw-forum at qeforge.qe-forge.org
> >> http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
> >
> > --
> > Andrea Dal Corso Tel. 0039-040-3787428
> > SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> > I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
> >
> >
> >
> >
> > ------------------------------
> >
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> >
> >
> > End of Thermo_pw-forum Digest, Vol 7, Issue 1
> > *********************************************
> >
> I am very grateful for your response
>
> i used celldm(4)=0.0000 because PW_html defined celldm 4 as cos(ab) that
> is the cosine of angle between lattice parameter a and b which is 90
> degree
>
> please help me if i am making any mistake
>
> Agbaoye Ridwan Olamide
> Federal University of Agriculture, Abeokuta
> M.Sc.(in view)
>
> _______________________________________________
> Thermo_pw-forum mailing list
> Thermo_pw-forum at qeforge.qe-forge.org
> http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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