[QE-users] bad band number error in epsilon calculation
Dear QE experts;
I am trying to run epsilon.x for doped graphene but I have no idea about
how to solve the "bad band number error". I changed the nbnd values and the
pseudopotential type and the kpoint values to automatic and tpiba, but I
still see the same error. I have included the input files below.
title = 'GRBCo22'
calculation = 'scf'
prefix = 'scf',
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-6 ,
forc_conv_thr = 1.0D-6 ,
outdir = '/home/hamed/Desktop/final/GRBCo22/epsilon/out'
pseudo_dir = '/home/hamed/Desktop/ps'
tstress = .true.
tprnfor = .true.
/
a = 4.90590e+00
c = 1.2e+01
degauss = 1.0e-02
ecutrho = 3.0e+02
ecutwfc = 3.5e+01
nbnd = 100
ibrav = 4
nat = 9
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "methfessel-paxton"
starting_magnetization(1) = 0.0e+00
starting_magnetization(2) = 1.0e+00
nosym = .true.
spline_ps = .true.
/
conv_thr = 1e-6
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
C 12.01070 C_ONCV_PBE-1.0.upf
B 10.81100 B_ONCV_PBE-1.0.upf
Co 58.93320 Co_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS {angstrom}
C -2.327719 4.177034 6.467996
C 0.103042 1.328278 6.451523
C -1.098092 2.047578 6.468319
C -1.098334 3.467217 6.434323
C 0.131246 4.176870 6.469024
C 2.606351 1.328209 6.454678
B 1.354803 2.050814 6.190686
C 1.354640 3.496039 6.453647
Co 1.358988 2.051295 8.108131
K_POINTS {automatic}
8 8 1 0 0 0
---
outdir='/home/hamed/Desktop/final/GRBCo22/out',
calculation='eps'
prefix = 'scf'
/
_grid
smeartype='gauss'
intersmear=0.25
intrasmear=0.1d0
wmax=50.0d0
wmin=-50.0d0
nw=1
shift=0.0d0
/
-
and the output content
Program epsilon v.6.1 starts on 8Feb2021 at 12:42:16
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);
URL http://www.quantum-espresso.org;,
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Serial version
Reading input file...
Broadcasting variables...
Reading PW restart file...
Reading data from directory:
/home/hamed/Desktop/final/GRBCo22/out/scf.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Message from routine read_upf_v2::gipaw:
Unknown format version
G-vector sticks info
sticks: dense smooth PW G-vecs:dense smooth PW
Sum1789 835253 148289471678123
Generating pointlists ...
new r_m : 0.1177 (alat units) 1.0914 (a.u.) for type1
new r_m : 0.1235 (alat units) 1.1448 (a.u.) for type2
new r_m : 0.1612 (alat units) 1.4947 (a.u.) for type3
Fermi energy [eV] is: -0.25242
The system is a metal...
%%
Error in routine epsilon (1):
bad band number
%%
stopping ...
--
I would be thankful if you help me.
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[QE-users] pwcond input file request for graphene
Dear QE experts;
I am trying to run pwcond.x for doped graphene but I have no idea about how
to create input file. Does anyone have an input file or a tutorial for it?
title = 'GRCo33'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = '/home/hamed/Desktop/final/GRBCo33/out'
pseudo_dir = '/home/hamed/Desktop/ps'
prefix = 'scf'
tstress = .true.
tprnfor = .true.
/
a = 7.35885e+00
angle1(3) = 0.0e+00
angle2(3) = 0.0e+00
c = 1.2e+01
degauss = 1.0e-02
ecutrho = 3.0e+02
ecutwfc = 3.5e+01
ibrav = 4
nat = 19
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "methfessel-paxton"
starting_magnetization(1) = 0.0e+00
starting_magnetization(3) = 1.0e+00
/
conv_thr = 1e-6
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
K_POINTS {automatic}
6 6 1 0 0 0
ATOMIC_SPECIES
C 12.01070 C.pbe-tm-gipaw.UPF
B 10.81100 B.pbe-tm-gipaw.UPF
Co 58.93320 Co.pbe-sp-mt_gipaw.UPF
ATOMIC_POSITIONS {angstrom}
C -0.001495 0.0018076.207587
C -0.006545 1.4021976.177905
C -1.229485 2.1233656.163627
C -1.242723 3.5431796.177845
C -2.452954 4.2479296.207810
C -2.452958 5.6658206.207489
C 2.454385 0.0017986.207791
C 2.459594 1.4022656.177717
C 1.226519 2.0792876.125905
B 1.226483 3.5414635.876794
C -0.039984 4.2726846.125841
C -0.009608 5.6790346.177824
C 4.906046 0.0045316.163615
C 4.905908 1.4171666.170602
C 3.682588 2.1234506.163283
C 3.695648 3.5431776.177718
C 2.492844 4.2725546.125870
C 2.462655 5.6789606.177885
Co 1.226061 3.5417437.799283
Thanks in advance,
H. Asadi
KN Toosi univesity of technology,
has...@mail.kntu.ac.ir.
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[QE-users] Magnetic Susceptibility from NMR.out
Dear all, How can I directly calculate Magnetic Susceptibility from data placed in NMR output file? and how can I plot NMR? Hamed Asadi, KN Toosi university of technology, +989126193984 has...@mail.kntu.ac.ir ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error in routine pw_readfile
Dear Paolo, Thank you for your constructive advice, it worked well. On Mon, Sep 14, 2020 at 12:56 PM Paolo Giannozzi wrote: > Note that pw.x automatically add a slash at the end of outdir, so if you > specify > > outdir = '/home/hamed/Desktop/quartz/out' >> > > the data is written to /home/hamed/Desktop/quartz/out/pwscf.save. > GIPAW behaves differently: > > tmp_dir = '/home/hamed/Desktop/quartz/out' >> > > Reading data from directory: >> /home/hamed/Desktop/quartz/outpwscf.save >> > > You should specify tmp_dir = '/home/hamed/Desktop/quartz/out/' (with a > final /) instead > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error in routine pw_readfile
Dear QE users; I am trying to calculate efg and nmr for the following example. last Unfortunately, even though I reinstalled Quantum Espresso and reduced the version to 6.1, I still get the old error. I have attached the SCF and EFG input files below. Thanks in advance for any help. - calculation = 'scf' restart_mode = 'from_scratch' outdir = '/home/hamed/Desktop/quartz/out' pseudo_dir = '/home/hamed/Desktop/ps' , verbosity = 'high' tstress = .true. tprnfor = .true. / ibrav = 0 celldm(1) = 1.0 nat = 9 ntyp = 2 ecutwfc = 80 nosym = .true. spline_ps = .true. / diago_thr_init = 1e-4 conv_thr = 1e-10 mixing_mode = 'plain' mixing_beta = 0.7 diagonalization = 'david' / ATOMIC_SPECIES Si 28.086 Si.pbe-tm-gipaw.UPF O 15.999 O.pbe-tm-gipaw.UPF ATOMIC_POSITIONS crystal Si 0.4699 0. 0. Si 0. 0.4699 0.6667 Si -0.4699 -0.4699 0.000 O 0.413 0.2668 0.214 O -0.2668 0.1462 0.5473 O -0.1462 -0.413 0.8807 O 0.2668 0.413 -0.214 O -0.413 -0.1462 0.1193 O 0.1462 -0.2668 0.4527 CELL_PARAMETERS alat 9.2861179 0.00 0.00 -4.6430589 8.042014 0.00 0.000 0.00 10.215864 K_POINTS automatic 2 2 2 1 1 1 - job = 'efg' tmp_dir = '/home/hamed/Desktop/quartz/out' diagonalization = 'cg' verbosity = 'high' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. Q_efg(1) = 1.000 Q_efg(2) = -2.558 / - Program QE v.6.1 starts on 13Sep2020 at 8:10:40 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); URL http://www.quantum-espresso.org;, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version * This is GIPAW svn revision unknown * Parallelizing q-star over 1 images Reading data from directory: /home/hamed/Desktop/quartz/outpwscf.save %% Error in routine pw_readfile (1): error opening xml data file %% stopping ... == Truly yours, H Asadi, KN Toosi university of technology has...@mail.kntu.ac.ir +989126193984 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error in routine read_xml_file
Unfortunately they did not work. I even deleted the title and prefix and checked the output address of tmp_dir and pw.x, the versions are the same. On Fri, 11 Sep 2020, 00:13 Paolo Giannozzi, wrote: > Do examples work? > > On Wed, Sep 9, 2020 at 5:51 PM hamed asadi wrote: > >> Dear Paolo; >> Both versions are 6.5. >> >> Hamed >> >> On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, wrote: >> >>> Please verify that you are using the same versions of pw.x and gipaw.x >>> to produce and read the xml file. >>> >>> Paolo >>> >>> On Wed, Sep 9, 2020 at 1:13 PM hamed asadi >>> wrote: >>> >>>> dear all, >>>> I am trying to run 'efg' calculation for quartz and working on VMware. >>>> After scf calculation with mpirun and 2 cores, efg calculation lunched with >>>> "mpirun -n 2 /home/hamed/qe-6.5/qe-gipaw/bin/gipaw.x -in >>>> efg.out and unfortunately faced with following error: >>>> >>>> - >>>> Program GIPAW v.6.5 starts on 4Sep2020 at 8: 3:54 >>>> >>>> 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 >>>> >>>> Serial version >>>> >>>> * This is GIPAW git revision >>>> e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb * >>>> * you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 >>>> (2013) * >>>> * in publications or presentations arising from this work. >>>> * >>>> >>>> Parallelizing q-star over 1 images >>>> >>>> Reading xml data from directory: >>>> >>>> /home/hamed/Desktop/quartz/out/scf.savescf.save/ >>>> Message from routine qexsd_readschema : >>>> xml data file >>>> /home/hamed/Desktop/quartz/out/scf.savescf.save/data-file-schema.x >>>> >>>> >>>> %% >>>> Error in routine read_xml_file (1): >>>> fatal error reading xml file >>>> >>>> %% >>>> >>>> stopping ... >>>> --- >>>> Primary job terminated normally, but 1 process returned >>>> a non-zero exit code.. Per user-direction, the job has been aborted. >>>> --- >>>> -- >>>> mpirun detected that one or more processes exited with non-zero status, >>>> thus causing >>>> the job to be terminated. The first process to do so was: >>>> >>>> Process name: [[5058,1],0] >>>> Exit code:1 >>>> -- >>>> >>>> The output directory cheeked and xml file is presented. here is the >>>> input file: >>>> >>>> >>>> job = 'efg' >>>> prefix = 'scf' >>>> tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save' >>>> diagonalization = 'cg' >>>> verbosity = 'high' >>>> q_gipaw = 0.01 >>>> spline_ps = .true. >>>> use_nmr_macroscopic_shape = .true. >>>> Q_efg(1) = 1.000 >>>> Q_efg(2) = -2.558 >>>> / >>>> >>>> I will appreciate any helps in this subject. >>>> Truly yours, >>>> Hamed Asadi >>>> KN Toosi university of technology >>>> ___ >>>> Quantum ESPRESSO is supported by MaX ( >>>> www.max-centre.eu/quantum-espresso) >>>> users mailing list users@lists.quantum-espresso.org >>>> https://lists.quantum-espresso.org/mailman/listinfo/us
Re: [QE-users] Error in routine read_xml_file
Dear Paolo; Both versions are 6.5. Hamed On Wed, 9 Sep 2020, 19:15 Paolo Giannozzi, wrote: > Please verify that you are using the same versions of pw.x and gipaw.x to > produce and read the xml file. > > Paolo > > On Wed, Sep 9, 2020 at 1:13 PM hamed asadi wrote: > >> dear all, >> I am trying to run 'efg' calculation for quartz and working on VMware. >> After scf calculation with mpirun and 2 cores, efg calculation lunched with >> "mpirun -n 2 /home/hamed/qe-6.5/qe-gipaw/bin/gipaw.x -in >> efg.out and unfortunately faced with following error: >> >> - >> Program GIPAW v.6.5 starts on 4Sep2020 at 8: 3:54 >> >> 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 >> >> Serial version >> >> * This is GIPAW git revision >> e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb * >> * you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 >> (2013) * >> * in publications or presentations arising from this work. >> * >> >> Parallelizing q-star over 1 images >> >> Reading xml data from directory: >> >> /home/hamed/Desktop/quartz/out/scf.savescf.save/ >> Message from routine qexsd_readschema : >> xml data file >> /home/hamed/Desktop/quartz/out/scf.savescf.save/data-file-schema.x >> >> >> %% >> Error in routine read_xml_file (1): >> fatal error reading xml file >> >> %% >> >> stopping ... >> --- >> Primary job terminated normally, but 1 process returned >> a non-zero exit code.. Per user-direction, the job has been aborted. >> --- >> -- >> mpirun detected that one or more processes exited with non-zero status, thus >> causing >> the job to be terminated. The first process to do so was: >> >> Process name: [[5058,1],0] >> Exit code:1 >> -- >> >> The output directory cheeked and xml file is presented. here is the input >> file: >> >> >> job = 'efg' >> prefix = 'scf' >> tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save' >> diagonalization = 'cg' >> verbosity = 'high' >> q_gipaw = 0.01 >> spline_ps = .true. >> use_nmr_macroscopic_shape = .true. >> Q_efg(1) = 1.000 >> Q_efg(2) = -2.558 >> / >> >> I will appreciate any helps in this subject. >> Truly yours, >> Hamed Asadi >> KN Toosi university of technology >> ___ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error in routine read_xml_file
Dear Paulatto, Before entering this value, I had entered the correct value, but I still noticed the same error. On Wed, Sep 9, 2020 at 3:45 PM Lorenzo Paulatto wrote: > > tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save' > For tmp_dir you should use the same value you used for "outdir" in the > input of pw.x. I think it is probably not what you did here. > > cheers > > -- > Lorenzo Paulatto - Paris > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error in routine read_xml_file
dear all, I am trying to run 'efg' calculation for quartz and working on VMware. After scf calculation with mpirun and 2 cores, efg calculation lunched with "mpirun -n 2 /home/hamed/qe-6.5/qe-gipaw/bin/gipaw.x -in efg.out and unfortunately faced with following error: - Program GIPAW v.6.5 starts on 4Sep2020 at 8: 3:54 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 Serial version * This is GIPAW git revision e4e5b4705a4bd05b622cb47ab228b3cc73e24bfb * * you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) * * in publications or presentations arising from this work. * Parallelizing q-star over 1 images Reading xml data from directory: /home/hamed/Desktop/quartz/out/scf.savescf.save/ Message from routine qexsd_readschema : xml data file /home/hamed/Desktop/quartz/out/scf.savescf.save/data-file-schema.x %% Error in routine read_xml_file (1): fatal error reading xml file %% stopping ... --- Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the job has been aborted. --- -- mpirun detected that one or more processes exited with non-zero status, thus causing the job to be terminated. The first process to do so was: Process name: [[5058,1],0] Exit code:1 -- The output directory cheeked and xml file is presented. here is the input file: job = 'efg' prefix = 'scf' tmp_dir = '/home/hamed/Desktop/quartz/out/scf.save' diagonalization = 'cg' verbosity = 'high' q_gipaw = 0.01 spline_ps = .true. use_nmr_macroscopic_shape = .true. Q_efg(1) = 1.000 Q_efg(2) = -2.558 / I will appreciate any helps in this subject. Truly yours, Hamed Asadi KN Toosi university of technology ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Fwd: Error while parsing atomic position card
Dear qe users;
I'm trying to relax cobalt doped graphene (the input file is attached bellow)
but after starting calculations the fallowing error appeared.
could someone help me with this issue?
%%
task # 0
from card_atomic_positions : error # 1
Error while parsing atomic position card.
%%
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-8 ,
forc_conv_thr = 1.0D-8 ,
outdir='/root/Desktop/PROJECT/g22Co/out',
pseudo_dir = '/root/Desktop/PROJECT/g22Co/pp',
wf_collect=.true.
tprnfor = .true.
tstress = .true.
verbosity= 'low'
/
ibrav = 4,
celldm(1) = 9.285,
celldm(3) = 3.053,
nbnd = 100,
nat = 9 ,
ntyp = 2 ,
ecutwfc = 40 ,
ecutrho = 400,
occupations = 'smearing' ,
degauss= 0.01 ,
smearing= 'gaussian',
/
mixing_beta = 0.7
conv_thr = 1.D-8 ,
/
ion_dynamics= 'bfgs'
/
cell_dynamics = 'bfgs' ,
cell_factor = 2
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF
Co 58.9332 Co.pbe-spn-rrkjus_psl.0.3.1.UPF
ATOMIC_POSITIONS (angstrom)
C 1.2284272880 0.7093165930 7.50
C 0.725580 1.4185075120 7.50
C 0.574330 2.8369155920 7.50
C -1.2282972970 3.5461065110 7.50
C 3.6851669970 0.7093165930 7.50
C 2.4568122670 1.4185075120 7.50
C 2.4567971420 2.8369155920 7.50
C 1.2284424120 3.5461065110 7.50
Co 1.2284348500 2.1277115520 10.50
K_POINTS {automatic}
8 8 1 0 0 0
Best regards,
Hamed Asadi,
KN Toosi university of technology
+989126193984
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[QE-users] errore while plotting pdos
Dear user, I'm trying to plot PDOS but after running projwfc code, the output contains just pdos.out and Lowdin atomic charges are written at the end of the pdos.out file but pdos information about orbitals didn't appear. I'm confused about problem and I'll appreciate if someone helps. best regards H. Asadi -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error while parsing atomic position card
Dear users, I'm trying to relax CoFe2O4 lattice but after executing calculation, I faced following error, does anybody know how can I solve this error? CRASH %% task # 3 from card_atomic_positions : error # 1 Error while parsing atomic position card. %% %% task # 1 from card_atomic_positions : error # 1 Error while parsing atomic position card. %% Best regards, H. Asadi KN Toosi university of technology Attachments area ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] CoFe2O4 input file
Dear all, I need CoFe2O4 with fcc surface input file, I will appreciate if someone help me in this case, I have made it but it doesn't look like correct structure of CoFe2O4. Thank you in advance, Hamed Asadi, KN Toosi university of technology, Tehran -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Oxygen missing in CoFe2O4 input file
] best regards, Hamed Asadi, KN Toosi university of Technology, Faculty of physics ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Fwd: Oxygen missing in CoFe2O4 input file
] best regards, Hamed Asadi, KN Toosi university of Technology, Faculty of physics ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[Pw_forum] YSZ unit cell
Dear all, I want to study YSZ ( Yittirum stabilayzed Zirkunium) unit cell but I have no idea about atomic positions! I’ll appreciate it if someone help me to find it. Best regards. H. Asadi -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] MoO3 input
dear all,
I'm trying to create MoO3 input file by using space group but I can't open it
in xcrysden, I don't know where is my bug!! I'll appreciate if someone helps
me.
There is my input:
calculation = 'scf',
restart_mode='from_scratch',
pseudo_dir = './',
outdir='./'
/
ibrav = 8,
a = 3.944,
b = 13.982,
c= 3.737,
cosab=90, cosac=90, cosbc=90,
nat = 4,
ntyp = 2,
space_group = 62,
ecutwfc = 30,
occupations='tetrahedra',
smearing='gauss',
degauss=0.01,
/
/
/
mixing_beta = 0.4,
conv_thr = 1.0e-4,
/
ATOMIC_SPECIES
Mo 95.96000 Mo.pbe-dn-rrkjus_psl.0.2.UPF
O 15.99900 O.pbe-dn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS {crystal_sg}
Mo 4c 0.0850300 0.1013300 0.250
O 4c 0.0348000 0.2212000 0.250
O 4c 0.5211000 0.0880700 0.250
O 4c 0.5019000 0.4361000 0.250
K_POINTS automatic
4 4 4 0 0 0
Thank you in advance.
H. Asadi
K. N. Toosi university of technology
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[Pw_forum] MoO3 input
dear all,
I have try to make MoO3 bulk unit cell but the resulted structure is not like
the published one. The input file which I made it from papers:
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
etot_conv_thr = 1.0E-8 ,
forc_conv_thr = 1.0D-8 ,
outdir='/home/asa/Desktop/MoO3/out',
pseudo_dir = '/home/asa/Desktop/MoO3/pp',
wf_collect=.true.
tprnfor = .true.
tstress = .true.
verbosity= 'low',
/
ibrav = 9,
celldm(1) =7.48501621,
celldm(2) =3.498447323,
celldm(3) =0.932944533,
nbnd = 30,
nat = 4,
ntyp = 2,
ecutwfc = 40 ,
ecutrho = 400,
occupations = 'smearing' ,
degauss= 0.01 ,
smearing= 'gaussian',
/
mixing_beta = 0.7
conv_thr = 1.D-8 ,
/
ion_dynamics= 'bfgs'
/
cell_dynamics = 'bfgs' ,
cell_factor = 2
/
ATOMIC_SPECIES
Mo 95.94 Mo.pbe-spn-rrkjus_psl.0.2.UPF
O 15.999 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Mo 0.077 0.25 0.501
O 0.1003 0.25 0.075
O 0.2242 0.25 0.068
O 0.4328 0.25 0.443
K_POINTS {automatic}
30 30 1 0 0 0
I try ibrave 8 to 11 for this case but anyone does not looks like the correct
structure. Please help me to get the right structure.
Thank you in advance.
H. Asadi
K. N. Toosi university of technology
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[Pw_forum] MoO3 input file
Hi dear all, I have a problem with making MoO3 input file for scf calculations. I have the cell parameters and atomic positions in crystal. How can I make the right input file with them? cell parameters are a(Angestrom)= 3.9624 b= 13.860 c=3.9671 and positions are: Mo 0.08503 0.10133 0.25 O 0.0348 0.22120 0.25 O 0.5211 0.08807 0.25 O 0.5219 0.4361 0.25 Thank you in advance. H. Asadi K. N. Toosi university of technology -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
0 1 0.45992 0.0792 0 1 0.45658 0.0858 0 1 0.45324 0.0924 0 1 0.4499 0.099 0 1 0.44656 0.1056 0 1 0.44322 0.1122 0 1 0.43988 0.1188 0 1 0.43654 0.1254 0 1 0.4332 0.132 0 1 0.42986 0.1386 0 1 0.42652 0.1452 0 1 0.42318 0.1518 0 1 0.41984 0.1584 0 1 0.4165 0.165 0 1 0.41316 0.1716 0 1 0.40982 0.1782 0 1 0.40648 0.1848 0 1 0.40314 0.1914 0 1 0.3998 0.198 0 1 0.39646 0.2046 0 1 0.39312 0.2112 0 1 0.38978 0.2178 0 1 0.38644 0.2244 0 1 0.3831 0.231 0 1 0.37976 0.2376 0 1 0.37642 0.2442 0 1 0.37308 0.2508 0 1 0.36974 0.2574 0 1 0.3664 0.264 0 1 0.36306 0.2706 0 1 0.35972 0.2772 0 1 0.35638 0.2838 0 1 0.35304 0.2904 0 1 0.3497 0.297 0 1 0.34636 0.3036 0 1 0.34302 0.3102 0 1 0.33968 0.3168 0 1 0.33634 0.3234 0 1 0.333 0.333 0 1 0.32634 0.32634 0 1 0.31968 0.31968 0 1 0.31302 0.31302 0 1 0.30636 0.30636 0 1 0.2997 0.2997 0 1 0.29304 0.29304 0 1 0.28638 0.28638 0 1 0.27972 0.27972 0 1 0.27306 0.27306 0 1 0.2664 0.2664 0 1 0.25974 0.25974 0 1 0.25308 0.25308 0 1 0.24642 0.24642 0 1 0.23976 0.23976 0 1 0.2331 0.2331 0 1 0.22644 0.22644 0 1 0.21978 0.21978 0 1 0.21312 0.21312 0 1 0.20646 0.20646 0 1 0.1998 0.1998 0 1 0.19314 0.19314 0 1 0.18648 0.18648 0 1 0.17982 0.17982 0 1 0.17316 0.17316 0 1 0.1665 0.1665 0 1 0.15984 0.15984 0 1 0.15318 0.15318 0 1 0.14652 0.14652 0 1 0.13986 0.13986 0 1 0.1332 0.1332 0 1 0.12654 0.12654 0 1 0.11988 0.11988 0 1 0.11322 0.11322 0 1 0.10656 0.10656 0 1 0.0999 0.0999 0 1 0.09324 0.09324 0 1 0.08658 0.08658 0 1 0.07992 0.07992 0 1 0.07326 0.07326 0 1 0.0666 0.0666 0 1 0.05994 0.05994 0 1 0.05328 0.05328 0 1 0.04662 0.04662 0 1 0.03996 0.03996 0 1 0.0333 0.0333 0 1 0.02664 0.02664 0 1 0.01998 0.01998 0 1 0.01332 0.01332 0 1 0.00666 0.00666 0 1 0 0 0 1 I am very grateful if you help me . your sincerely; Hamed asadi K.N.TOOSI university of technology ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] dos problem
hi.dear all how can i determine the dx , dy , dz , from dos output like this ? # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) -89.305 0.974E-09 0.000E+00 0.974E-09 0.000E+00 0.196E-13 0.000E+00 0.196E-13 0.000E+00 0.403E-14 0.000E+00 0.403E-14 0.000E+00 -89.205 0.176E-06 0.000E+00 0.176E-06 0.000E+00 0.355E-11 0.000E+00 0.355E-11 0.000E+00 0.729E-12 0.000E+00 0.729E-12 0.000E+00 -89.105 0.351E-05 0.000E+00 0.351E-05 0.000E+00 0.708E-10 0.000E+00 0.708E-10 0.000E+00 0.145E-10 0.000E+00 0.145E-10 0.000E+00 -89.005 0.772E-05 0.000E+00 0.772E-05 0.000E+00 0.156E-09 0.000E+00 0.156E-09 0.000E+00 0.319E-10 0.000E+00 0.319E-10 0.000E+00 -88.905 0.187E-05 0.000E+00 0.187E-05 0.000E+00 0.377E-10 0.000E+00 0.377E-10 0.000E+00 0.774E-11 0.000E+00 0.774E-11 0.000E+00 -88.805 0.500E-07 0.000E+00 0.500E-07 0.000E+00 0.101E-11 0.000E+00 0.101E-11 0.000E+00 0.207E-12 0.000E+00 0.207E-12 0.000E+00 -88.705 0.147E-09 0.000E+00 0.147E-09 0.000E+00 0.297E-14 0.000E+00 0.297E-14 0.000E+00 0.609E-15 0.000E+00 0.609E-15 0.000E+00 -88.605 0.478E-13 0.000E+00 0.478E-13 0.000E+00 0.964E-18 0.000E+00 0.964E-18 0.000E+00 0.198E-18 0.000E+00 0.198E-18 0.000E+00 -88.505 0.171E-17 0.000E+00 0.171E-17 0.000E+00 0.345E-22 0.000E+00 0.345E-22 0.000E+00 0.709E-23 0.000E+00 0.709E-23 0.000E+00 -88.405 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -88.305 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -88.205 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -88.105 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -88.005 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -87.905 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -87.805 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -87.705 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
