[Pw_forum] calculation of hydrogen temperature using cp.x
Dear sir.I have being working on temperature of hydrogen using cp.x .I used tutorial work by Giovanni Borghi on espresso -5.0 when i used the parameters on the tutorial it gives me error such pseudo_dir='/home/giovanni/./espresso/pseudo/', and outdir='./temp/', but when i change it to pseudo_dir='./', and outdir='./'. the program run. Sir am having problems with the temp.evp from the output sir . I need your assistance sir in this area so that i can plot the graphsThank you sir,Department of Physics,FUNAABAbeokuta,Adeniji Rasaki Idowu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] How can I vary temperature for band structure calculations
Hello Quantum espresso users, I am sorry to bother you this time around, and I hope you will help me out. I have been using QE for quite some time, and I know the procedures of using the pw.x along with bands.x as well as plotbands.x to obtain the band structures of any system when the temperature is at 0K. However, I am having a challenge on how to increase the temperature from maybe 0K to 100 K or more using pw.x or any other executions files. Although, I am aware that cp.x can be of help, as a result, I have tried cp.x to calculate the following: electronic minimization, electronic damped dynamics, geometry optimization by damped dynamic, electronic + ionic dynamic and electronic + ionic dynamic + NOSE thermostat on ions. But my serious problem is how to link the results I have with the following runs with my band structure calculations in order to vary the temperature. I am ready to provide more classifications in case if my questions is not clear. Many thanks for your usual support. Best regards, Rasaki Adeniji,Department of Physics, FUNAAB, Abeokuta,Nigeria. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] How to build a supercell with Xcrysden
Dear all,Still on the previous subject matter, I will appreciate if anyone can please tell me the procedure of using Xcrysden to build a supercell for hexagonal structure.Thanks you all.Adeniji Rasaki Idowu ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
Dear Giovanni,I appreciated your corrections you made for me on what i
send.Sir, i have used visualization software with xcrysden at 2x2x2 but i
changed the pseudopotential of Mg but it gave me error as shown below
%%
task # 0
from check_atoms : error # 1
atoms # 1 and # 4 overlap!Sir i need further assistance for it with my
new scf and xsf file attach
calculation = 'scf'
restart_mode='from_scratch'
prefix='MgB2',
pseudo_dir = '/home/adeniji/espresso-5.0/pseudo/',
outdir='./'
/
ibrav=4,
celldm(1)=5.845,
celldm(3)=1.155,
nat=43,
ntyp=2,
ecutwfc =45.0,
ecutrho = 450.0,
occupations= 'smearing',
degauss= 0.03,
smearing= 'cold',
/
mixing_beta = 0.7
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
Mg 24.31 Mg.pbe-sp-rrkjus.UPF
B 10.81 B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS {ANGSTROM}
Mg 0.00 0.00 0.00
B -0.00 1.7857663930 1.7661255920
B 1.5465197830 0.8928986620 1.7661255920
Mg 0.00 0.00 3.5724606980
B -0.00 1.7857663930 5.3385862900
B 1.5465197830 0.8928986620 5.3385862900
Mg 0.00 0.00 7.1449213960
Mg -1.5465197830 2.6786508380 0.00
B -1.5465197830 4.4644172310 1.7661255920
B -0.00 3.5715495000 1.7661255920
Mg -1.5465197830 2.6786508380 3.5724606980
B -1.5465197830 4.4644172310 5.3385862900
B -0.00 3.5715495000 5.3385862900
Mg -1.5465197830 2.6786508380 7.1449213960
Mg -3.0930395660 5.3573016760 0.00
Mg -3.0930395660 5.3573016760 3.5724606980
Mg -3.0930395660 5.3573016760 7.1449213960
Mg 3.0930395650 0.00 0.00
B 3.0930395650 1.7857663930 1.7661255920
B 4.6395593480 0.8928986620 1.7661255920
Mg 3.0930395650 0.00 3.5724606980
B 3.0930395650 1.7857663930 5.3385862900
B 4.6395593480 0.8928986620 5.3385862900
Mg 3.0930395650 0.00 7.1449213960
Mg 1.5465197820 2.6786508380 0.00
B 1.5465197820 4.4644172310 1.7661255920
B 3.0930395650 3.5715495000 1.7661255920
Mg 1.5465197820 2.6786508380 3.5724606980
B 1.5465197820 4.4644172310 5.3385862900
B 3.0930395650 3.5715495000 5.3385862900
Mg 1.5465197820 2.6786508380 7.1449213960
Mg -0.10 5.3573016760 0.00
Mg -0.10 5.3573016760 3.5724606980
Mg -0.10 5.3573016760 7.1449213960
Mg 6.1860791300 0.00 0.00
Mg 6.1860791300 0.00 3.5724606980
Mg 6.1860791300 0.00 7.1449213960
Mg 4.6395593470 2.6786508380 0.00
Mg 4.6395593470 2.6786508380 3.5724606980
Mg 4.6395593470 2.6786508380 7.1449213960
Mg 3.0930395640 5.3573016760 0.00
Mg 3.0930395640 5.3573016760 3.5724606980
Mg 3.0930395640 5.3573016760 7.1449213960
K_POINTS {automatic}
12 12 6 0 0 0
Thanks your assistanceADENIJI RASAKI IDOWU
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[Pw_forum] ZHEGV ERROR
Dear All,
I tried to build a supercell with VESTA for MgB2 and I was have this error.
%%
task # 0
from cdiaghg : error # 129
diagonalization (ZHEGV*) failed
Although, I tried to fixed the problem based on past post on this medium
but it seems to be a difficult task.
Initial, I did some electronic structure calculations base on three atomic
positions which are in agreement with previous works on it. However, the
problem started when I tried to build a supercell of 30 atoms with VESTA
in order for me to dope it with other element, I was having this error
message posted above. I will appreciate if anyone can tell me what is
wrong with my input file or how I can go about solving this particular
task. I appreciate all your kind gesture as I await your response. The
input file is given below:
calculation = 'scf'
restart_mode='from_scratch'
prefix='MgB2',
pseudo_dir = '/home/work/espresso-5.0/pseudo/',
outdir='./'
/
ibrav=4,
celldm(1)=11.66,
celldm(3)=1.14,
nat=30,
ntyp=2,
ecutwfc =35.0,
ecutrho =350.0,
occupations= 'smearing',
degauss= 0.03,
smearing= 'cold',
/
mixing_beta = 0.7
conv_thr = 1.0d-12
diagonalization = 'cg'
/
ATOMIC_SPECIES
Mg 24.3 Mg.pbe-n-rrkjus.UPF
B 10.8 B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Mg 0.00 0.00 0.00
Mg -0.00 -0.00 1.00
Mg -0.00 1.00 0.00
Mg -0.00 1.00 1.00
Mg 1.00 0.00 0.00
Mg 1.00 -0.00 1.00
Mg 1.00 1.00 0.00
Mg 1.00 1.00 1.00
B -0.00 0.577350 0.571000
B 1.00 0.577350 0.571000
B 0.422650 0.422650 0.571000
B 0.577350 0.00 0.571000
B 0.577350 1.00 0.571000
B -0.00 0.422650 0.571000
B 1.00 0.422650 0.571000
B 0.577350 0.577350 0.571000
B 0.422650 0.00 0.571000
B 0.422650 1.00 0.571000
B 0.50 0.288680 0.571000
B 0.711320 0.211320 0.571000
B 0.788680 0.50 0.571000
B 0.50 0.711320 0.571000
B 0.288680 0.788680 0.571000
B 0.211320 0.50 0.571000
B 0.711320 0.50 0.571000
B 0.788680 0.288680 0.571000
B 0.50 0.211320 0.571000
B 0.288680 0.50 0.571000
B 0.211320 0.711320 0.571000
B 0.50 0.788680 0.571000
K_POINTS {automatic}
18 18 9 0 0 0
With best regards,Adeniji Rasaki idowurskaden...@yahoo.com
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[Pw_forum] (no subject)
Dear All,
I tried to build a supercell with VESTA for MgB2 and I was have this error.
%%
task # 0
from cdiaghg : error # 129
diagonalization (ZHEGV*) failed
Although, I tried to fixed the problem based on past post on this medium
but it seems to be a difficult task.
Initial, I did some electronic structure calculations base on three atomic
positions which are in agreement with previous works on it. However, the
problem started when I tried to build a supercell of 30 atoms with VESTA
in order for me to dope it with other element, I was having this error
message posted above. I will appreciate if anyone can tell me what is
wrong with my input file or how I can go about solving this particular
task. I appreciate all your kind gesture as I await your response. The
input file is given below:
calculation = 'scf'
restart_mode='from_scratch'
prefix='MgB2',
pseudo_dir = '/home/work/espresso-5.0/pseudo/',
outdir='./'
/
ibrav=4,
celldm(1)=11.66,
celldm(3)=1.14,
nat=30,
ntyp=2,
ecutwfc =35.0,
ecutrho =350.0,
occupations= 'smearing',
degauss= 0.03,
smearing= 'cold',
/
mixing_beta = 0.7
conv_thr = 1.0d-12
diagonalization = 'cg'
/
ATOMIC_SPECIES
Mg 24.3 Mg.pbe-n-rrkjus.UPF
B 10.8 B.pbe-n-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
Mg 0.00 0.00 0.00
Mg -0.00 -0.00 1.00
Mg -0.00 1.00 0.00
Mg -0.00 1.00 1.00
Mg 1.00 0.00 0.00
Mg 1.00 -0.00 1.00
Mg 1.00 1.00 0.00
Mg 1.00 1.00 1.00
B -0.00 0.577350 0.571000
B 1.00 0.577350 0.571000
B 0.422650 0.422650 0.571000
B 0.577350 0.00 0.571000
B 0.577350 1.00 0.571000
B -0.00 0.422650 0.571000
B 1.00 0.422650 0.571000
B 0.577350 0.577350 0.571000
B 0.422650 0.00 0.571000
B 0.422650 1.00 0.571000
B 0.50 0.288680 0.571000
B 0.711320 0.211320 0.571000
B 0.788680 0.50 0.571000
B 0.50 0.711320 0.571000
B 0.288680 0.788680 0.571000
B 0.211320 0.50 0.571000
B 0.711320 0.50 0.571000
B 0.788680 0.288680 0.571000
B 0.50 0.211320 0.571000
B 0.288680 0.50 0.571000
B 0.211320 0.711320 0.571000
B 0.50 0.788680 0.571000
K_POINTS {automatic}
18 18 9 0 0 0
With best regards,Adeniji Rasaki idowurskaden...@yahoo.com
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[Pw_forum] (no subject)
I need help on pseudopotential for MgB2 attach with input file MgB2.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Fw: Calculation of celldom1and celldom3 of TaB2
On Tuesday, March 17, 2015 7:55 AM, tomy tunde <rskaden...@yahoo.com> wrote: | Sir, I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I need your assistance sirThanksAdeniji RasakiFunaab Abeokuta Sent from Yahoo Mail on Android | ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] CALCULATION OF CELLDOM1 AND CELLDOM3 OF TaB2
Sirl calculated celldom1 and celldom3 for TaB2 but does not converge Please i want you to assist me in the calclation.Thanks ADENIJI RASAKIFUNAAB ABEOKUTANIGERIA TaB2.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Calculation of celldom1and celldom3 of TaB2
Sir, I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I need your assistance sir Thanks Adeniji Rasaki Funaab Abeokuta Sent from Yahoo Mail on Android ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] using of dft
Sir I am working on CaB2 and BeB2 .I cannot get celldom(3) for CaB2 . For BeB2 i cannot get BeB2.band.in Please i need assistant on the two problems Thanks. ADENIJI RASAKI IDOWU -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140814/d136c8a3/attachment.html
[Pw_forum] (no subject)
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[Pw_forum] (no subject)
Dear Sir, ?I need your help on how to calculate celldom(1) and celldom(3) for ZnB2 and Mg(1-x)Zn(x)B2 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140622/04fd366a/attachment.html
