[Thermo_pw-forum] error on monoclinic band structure
agbaoye at physics.unaab.edu.ng
agbaoye at physics.unaab.edu.ng
Wed Feb 17 13:09:14 CET 2016
> Send Thermo_pw-forum mailing list submissions to
> thermo_pw-forum at qeforge.qe-forge.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
> or, via email, send a message with subject or body 'help' to
> thermo_pw-forum-request at qeforge.qe-forge.org
>
> You can reach the person managing the list at
> thermo_pw-forum-owner at qeforge.qe-forge.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Thermo_pw-forum digest..."
>
>
> 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
>
>
>
>
> ------------------------------
>
> _______________________________________________
> Thermo_pw-forum mailing list
> Thermo_pw-forum at qeforge.qe-forge.org
> http://qeforge.qe-forge.org/mailman/listinfo/thermo_pw-forum
>
>
> 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)
More information about the Thermo_pw-forum
mailing list