[QE-users] K_POINTS problem of band_interpolation.x
Dear QE user,
I am studying the example of band_interpolation.x in the PP examples folder
“~/qe-7.2/PP/examples/exx_interpolated_bands_example/pbe_fourier”
I extract the pwscf.xml file directly from the filexml.tar.gz file using the
tar commend. Then use the commend:
band_interpolation.x < fourier.in > fourier.out
and got this error:
PROGRAM: band_interpolation
k_points = none
%%
Error in routine band_interpolation (1):
K_POINTS card must be specified with tpiba_b
%%
stopping …
The input file fourier.in is directly used in the folder without any
modification:
&INTERPOLATION
method = 'fourier'
miller_max = 7
/
ROUGHNESS
3
1.0d0 0.50d0 0.250d0
K_POINTS { tpiba_b }
5
L 20
gG 20
X 0
1.0 1.0 0.0 30
gG 1
Looking forward to hear a reply. Thanks in advance.
Best regards,
Shuai Zhao
Chongqing University of Technology
P.R. China
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Re: [Pw_forum] (no subject)
For some non-cubic structure, even I increase the density of K points, the Nscf still gives different fermi energy level. but if I didn't use occupations = 'Tetrahedra' for NSCF, it can produce the same Fermi energy level. I suggest you try to change the occupations in nscf input file. On 12/01/2015 05:02 PM, Tariq Sami wrote: Dear all, I have a (very basic) question regarding band structure calculations. One requires Fermi energy for band structure calculations but the are two different Fermi energies in the scf and nscf outputs. Can anyone please tell which one should i use and what's the basic difference? Thanks in advance ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- PhD candidate Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] imaginary frequency at extended Q point
Dear Tanlin,
I cannot give you suggestions but I have a confusion that you relaxed
the structure under 120 Ry of ecutwfc but for the SCF calculation you
used 50 Ry.
I guess the total energy for 50 Ry SCF is NOT lowest (to some extent)
with the structure relaxed by 120 Ry. I am not sure whether it will
finally impact the result. Why you reduce the Ecut so significantly?
Best wishes,
Shuai
On 10/20/2015 04:19 PM, Lorenzo Paulatto wrote:
> Dear 潭影空人心,
> the imaginary frequencies could just be an artifact of the Fourier
> interpolation procedure, which means that you need to do the ph.x calculation
> on a finer grid.. If that is not possible, your best bet is to try to push
> convergence a bit and try to change the method of acoustic sum rule used.
>
> hth
>
> On Tuesday, October 20, 2015 09:36:53 AM 潭影空人心 wrote:
>> Dear all, I used nq1 = 2, nq2 = 2, nq3 = 2 and nq1 = 4, nq2 = 4, nq3 = 4
>> ,respectively, to do a phonon calculation. There is no imaginary frequency
>> at the calculated Q points, but after calculations of Q2R and MATDYN,
>> imaginary frequencies appear near GAMMA point(not GAMMA point).
>
>> My settings are as follows:
>> 1.lattice relaxation under pressure:
>> &control
>> calculation = 'vc-relax'
>>
> restart_mode = 'from_scratch'
>> prefix= 'cras'
>>
> pseudo_dir=
>> '/data1/tan1/software/espresso-5.1/pseudo/' outdir=
>> './tempdir/'
>> etot_conv_thr = 1.0D-6
>> forc_conv_thr = 1.0D-4
>> tstress = .true.
>> tprnfor = .true.
>>
> / &system ibrav = 8
>> A = 5.58
>> B = 3.36
>> C = 6.17
>> nat = 8
>> ntyp = 4
>> ecutwfc = 120
>> occupations = 'smearing'
>> smearing = 'methfessel-paxton'
>> degauss = 0.04
>> nspin = 2
>> starting_magnetization(1) = -1
>> starting_magnetization(2) = 1
>> starting_magnetization(3) = 0
>> starting_magnetization(4) = 0
>> /
>> &electrons
>> electron_maxstep = 100
>> conv_thr = 1.0d-6
>> mixing_beta = 0.7
>>
> /
>> &ions
>> ion_dynamics = 'bfgs'
>> /
>> &cell
>> press = 1500
>> cell_dynamics = 'bfgs'
>> press_conv_thr= 0.1
>> cell_factor = 2.5d0
>> /
>> ATOMIC_SPECIES
>> Cr1 51.9961 Cr.pz-hgh.UPF
>> Cr2 51.9961 Cr.pz-hgh.UPF
>> As1 74.9216 As.pz-hgh.UPF
>> As2 74.9216 As.pz-hgh.UPF
>> ATOMIC_POSITIONS (crystal)
>> Cr1 0.012000 0.25 0.201000 1 0 1
>> Cr2 0.988000 0.75 0.799000 1 0 1
>> Cr2 0.512000 0.25 0.299000 1 0 1
>> Cr1 0.488000 0.75 0.701000 1 0 1
>> As1 0.195000 0.25 0.582000 1 0 1
>> As2 0.805000 0.75 0.418000 1 0 1
>> As2 0.695000 0.25 0.918000 1 0 1
>> As1 0.305000 0.75 0.082000 1 0 1
>> K_POINTS {automatic}
>>
> 6 8 6 0 0 0
>>
>>
>>
>>
>> 2.interior coordination relaxation:
>> All is the same as above, but "ecutwfc = 50"
>> 3.self-consistent iteration for phonon calculation:
>> &control
>> calculation = 'scf'
>> restart_mode = 'from_scratch' prefix
>> = 'cras' pseudo_dir
>>= '/data1/tan1/software/espresso-5.1/pseudo/' outdir
>>= './tempdir/' tstress = .true.
>> tprnfor = .true.
>> /
>> &system
>> ibrav = 0 celldm(1) =
>> 10.54467182 nat = 8 ntyp
>> = 4 ecutwfc = 50 occupations =
>> 'smearing' smearing = 'methfessel-paxton' degauss
>>
Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp
Dear Stefano and Pang, Thank you very much for your advices. I reduced to 10 atoms, then it converged well. But when I enlarged to 40 atoms, it cannot converge with the same parameters of 10 atoms. I then made a little change about the lattice parameters: Sr (0, 0, 0) --> Sr (0.25, 0.25, 0.25) Mn (0.25, 0.25, 0.25) --> Mn (0, 0, 0) Mo (0.75, 0.25, 0.25) --> Mo (0.5, 0, 0) O(0.25, 0.25, 0)--> O(0.25, 0, 0) and it can also converged well. What confused me is the difference between two lattice parameters is only a displacement, why causing the different convergence results? Best regards, Shuai Zhao On 10/09/2015 04:43 PM, stefano de gironcoli wrote: I would give a shot to local-TF, mixing-beta not too small (~ 0.3). is it a metal ? does increasing degauss help ? is this an instability related to the occupation of the U-projectors ? does it converge if you if you remove U ? does the fcc cell with 10 atoms converge ? stefano On 09/10/2015 09:03, 庞瑞(PANG Rui) wrote: Dear Zhao The most efficient way is reducing the mixing_beta, you may try 0.1 -0.01 or even smaller if you can afford the CPU time. Is 50 enough for O? You may check it, the smallest value usually is given in the PP file. A personal experience is that do not use semi-core PP. I do not understand the reason but I seldom get convergence when using semi-core PPs in periodical cases with PWSCF. Good luck -- 庞瑞 (PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyuan Road, Shenzhen,Guangdong -- Original -- *From: * "Shuai"; *Date: * Fri, Oct 9, 2015 12:00 PM *To: * "PWSCF Forum"; *Subject: * [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp Dear User: I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it cannot converged. I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it always not converged. The SCF input is: &control calculation = 'scf' prefix = 'Sr2MnMoO6' restart_mode = 'from_scratch' pseudo_dir= '/' outdir = '/' / &system ibrav= 1 celldm(1) = 15.27295 nat = 40 ntyp = 4 ecutwfc= 50 ecutrho= 600 occupations = 'smearing' smearing = 'mp' degauss= 0.01 lda_plus_u = .true. Hubbard_U(2) = 4.0 / &electrons conv_thr = 1e-8 mixing_mode = 'TF' mixing_beta = 0.7 diagonalization = 'david' / ATOMIC_SPECIES Sr87.620 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF Mn 54.938 Mn.pbe-spn-kjpaw_psl.1.0.0.UPF Mo 95.960 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) Sr0. 0. 0. Sr0.5000 0. 0. Sr0. 0.5000 0. Sr0.5000 0.5000 0. Sr0. 0. 0.5000 Sr0.5000 0. 0.5000 Sr0. 0.5000 0.5000 Sr0.5000 0.5000 0.5000 Mn 0.2500 0.2500 0.2500 Mo 0.7500 0.2500 0.2500 Mo 0.2500 0.7500 0.2500 Mn 0.7500 0.7500 0.2500 Mo 0.2500 0.2500 0.7500 Mn 0.7500 0.2500 0.7500 Mn 0.2500 0.7500 0.7500 Mo 0.7500 0.7500 0.7500 O 0.2500 -0.0140 0.2500 O-0.0140 0.2500 0.2500 O 0.2500 0.2500 -0.0140 O 0.7500 0.0140 0.2500 O 0.5140 0.2500 0.2500 O 0.7500 0.2500 0.0140 O 0.2500 0.5140 0.2500 O 0.0140 0.7500 0.2500 O 0.2500 0.7500 0.0140 O 0.7500 0.4860 0.2500 O 0.4860 0.7500 0.2500 O 0.7500 0.7500 -0.0140 O 0.2500 0.0140 0.7500 O 0.0140 0.2500 0.7500 O 0.2500 0.2500 0.5140 O 0.7500 -0.0140 0.7500 O 0.4860 0.2500 0.7500 O 0.7500 0.2500 0.4860 O 0.2500 0.4860 0.7500 O-0.0140 0.7500 0.7500 O 0.2500 0.7500 0.4860 O 0.7500 0.5140 0.7500 O 0.5140 0.7500 0.7500 O 0.7500 0.7500 0.5140 K_POINTS (automatic) 4 4 4 1 1 1 Thanks in advance for your suggestions. Best regards, Shuai Zhao -- PhD candidate Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mail
[Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp
Dear User: I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it cannot converged. I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it always not converged. The SCF input is: &control calculation = 'scf' prefix = 'Sr2MnMoO6' restart_mode = 'from_scratch' pseudo_dir= '/' outdir = '/' / &system ibrav= 1 celldm(1) = 15.27295 nat = 40 ntyp = 4 ecutwfc= 50 ecutrho= 600 occupations = 'smearing' smearing = 'mp' degauss= 0.01 lda_plus_u = .true. Hubbard_U(2) = 4.0 / &electrons conv_thr = 1e-8 mixing_mode = 'TF' mixing_beta = 0.7 diagonalization = 'david' / ATOMIC_SPECIES Sr87.620 Sr.pbe-spn-kjpaw_psl.1.0.0.UPF Mn 54.938 Mn.pbe-spn-kjpaw_psl.1.0.0.UPF Mo 95.960 Mo.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) Sr0. 0. 0. Sr0.5000 0. 0. Sr0. 0.5000 0. Sr0.5000 0.5000 0. Sr0. 0. 0.5000 Sr0.5000 0. 0.5000 Sr0. 0.5000 0.5000 Sr0.5000 0.5000 0.5000 Mn 0.2500 0.2500 0.2500 Mo 0.7500 0.2500 0.2500 Mo 0.2500 0.7500 0.2500 Mn 0.7500 0.7500 0.2500 Mo 0.2500 0.2500 0.7500 Mn 0.7500 0.2500 0.7500 Mn 0.2500 0.7500 0.7500 Mo 0.7500 0.7500 0.7500 O 0.2500 -0.0140 0.2500 O-0.0140 0.2500 0.2500 O 0.2500 0.2500 -0.0140 O 0.7500 0.0140 0.2500 O 0.5140 0.2500 0.2500 O 0.7500 0.2500 0.0140 O 0.2500 0.5140 0.2500 O 0.0140 0.7500 0.2500 O 0.2500 0.7500 0.0140 O 0.7500 0.4860 0.2500 O 0.4860 0.7500 0.2500 O 0.7500 0.7500 -0.0140 O 0.2500 0.0140 0.7500 O 0.0140 0.2500 0.7500 O 0.2500 0.2500 0.5140 O 0.7500 -0.0140 0.7500 O 0.4860 0.2500 0.7500 O 0.7500 0.2500 0.4860 O 0.2500 0.4860 0.7500 O-0.0140 0.7500 0.7500 O 0.2500 0.7500 0.4860 O 0.7500 0.5140 0.7500 O 0.5140 0.7500 0.7500 O 0.7500 0.7500 0.5140 K_POINTS (automatic) 4 4 4 1 1 1 Thanks in advance for your suggestions. Best regards, Shuai Zhao -- PhD candidate Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Energy of O2 in its triplet ground state
Dear all,
I want to calculate the energy of the O2 in its triplet ground state. I
have searched on the sites
(http://qe-forge.org/pipermail/pw_forum/2012-July/099147.html) and do
some tentative calculations.
Firstly, I calculated the two O atoms in a enough large box. the input
file is:
&control
calculation= 'relax'
prefix= 'O2'
pseudo_dir= '/'
outdir= '/'
/
&system
ibrav = 1, celldm(1) = 30.0
nat = 2, ntyp = 1,
ecutwfc = 35, ecutrho = 280
occupations = 'smearing', degauss = 0.01
nspin = 2, starting_magnetization(1) = 0.3
/
&electrons
mixing_mode= 'plain'
mixing_beta= 0.3
conv_thr= 1.0d-8
electron_maxstep = 200
/
&ions
ion_dynamics= 'bfgs'
/
ATOMIC_SPECIES
O15.999O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
O5.0005763345.0290930415.029093041
O5.0094236665.8709069595.870906959
K_POINTS {gamma}
Secondly, I calculated the single O atom.
Finally, I calculated the binding energy of O2 by "2 x single O atom
energy - O2 eneygy". But I am not sure it is correct or not. My question
is if the "binding energy" is close to the experimental value ~ 5.7 eV,
does it mean that the calculated energy of O2 is accurate?
Thanks in advance.
Sincerely,
S. Zhao
--
PhD candidate
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan
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[Pw_forum] error in the bader analysis
Dear QE users, I am doing the Bader analysis using Henkelman's code: http://theory.cm.utexas.edu/henkelman/code/bader/ I followed the introduction from http://qe-forge.org/pipermail/pw_forum/2013-May/101965.html After a SCF calculation, I used pp.x to obtain the charge file. The input of pp.x is: &inputpp prefix = 'STO' outdir = '/home/QE_jobs/Inorganic/STO/Bader/' filplot = 'STO_charge' plot_num = 17 / &plot nfile = 1 filepp(1) = 'STO_charge' weight(1)= 1.0 iflag = 3 output_format= 5 fileout= 'STO_charge.dat' e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0, e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0, e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0, / And then, I calculate the bader charge using Henkelman's code, got the error message: GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12) OPEN ... SMMO_charge GAUSSIAN-STYLE INPUT FILE forrtl: severe (59): list-directed I/O syntax error, unit 100, file /home/shuai/QE_jobs/Inorganic/SMMO/Bader/SMMO_charge Image PCRoutine LineSource bader 004B57CA Unknown Unknown Unknown bader 004B42C6 Unknown Unknown Unknown bader 00472D80 Unknown Unknown Unknown bader 0043131E Unknown Unknown Unknown bader 0043085F Unknown Unknown Unknown bader 00456A03 Unknown Unknown Unknown bader 0040CEC3 Unknown Unknown Unknown bader 0040ECE4 Unknown Unknown Unknown bader 0040058C Unknown Unknown Unknown bader 004004DC Unknown Unknown Unknown bader 004CF69B Unknown Unknown Unknown bader 004003A9 Unknown Unknown Unknown In fact, I down the H2O example from Henkelman's page, and ran the example successfully showed followed: GRID BASED BADER ANALYSIS (Version 0.28a 07/12/12) OPEN ... CHG_H2O GAUSSIAN-STYLE INPUT FILE FFT-grid: 201 x 201 x 201 CLOSE ... CHG_H2O RUN TIME:1.75 SECONDS CALCULATING BADER CHARGE DISTRIBUTION 0 10 25 50 75 100 PERCENT DONE: ** REFINING AUTOMATICALLY ITERATION: 1 EDGE POINTS:291391 REASSIGNED POINTS: 30629 ITERATION: 2 CHECKED POINTS: 207031 REASSIGNED POINTS:2839 ITERATION: 3 CHECKED POINTS: 16568 REASSIGNED POINTS: 346 ITERATION: 4 CHECKED POINTS: 3054 REASSIGNED POINTS: 7 ITERATION: 5 CHECKED POINTS:123 REASSIGNED POINTS: 0 RUN TIME: 21.40 SECONDS CALCULATING MINIMUM DISTANCES TO ATOMS 0 10 25 50 75 100 PERCENT DONE: ** RUN TIME:1.87 SECONDS WRITING BADER ATOMIC CHARGES TO ACF.dat WRITING BADER VOLUME CHARGES TO BCF.dat NUMBER OF BADER MAXIMA FOUND: 3 SIGNIFICANT MAXIMA FOUND: 3 NUMBER OF ELECTRONS: 10.00413 I think maybe any mistake in the format of the charge output, but I can't fix it. Please give me suggestion and thanks in advance. Best regards, Shuai ZHAO ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Asterisks in the output of the EXX scf calculation
Dear QE users, I found some asterisks in the output of the EXX scf calculation. Is this a problem? End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 835 PWs) bands (ev): ***-997.9124 -997.9064 -56.1824 -54.8866 -30.7739 -30.7739 -30.6988 -6.6122 -4.5868 -4.5868 -4.3601 -3.3399 -3.3399 -2.9208 9.4223 9.4224 9.8135 10.4095 k = 0.1250 0.1250 0.3750 ( 846 PWs) bands (ev): **-977.3748-975.0306-930.5885-918.4427-886.8817-865.9690 -799.5980 -56.1816 -54.0570 -30.9205 -30.8097 -30.7602 -6.8481 -5.4203 -4.3657 -4.2079 -3.7042 -3.4980 -2.3643 1.3967 7.9681 8.0919 9.4935 k = 0.1250 0.3750 0.3750 ( 846 PWs) bands (ev): **-992.8277-976.2631-944.1689-931.0699-916.4460-841.0418 -822.0322 -56.1817 -54.0565 -30.9378 -30.8939 -30.7903 -16.6606 -5.8379 -5.0508 -4.8356 -4.4762 -3.8834 -1.9840 -1.5341 5.4616 7.0318 7.7129 k = 0.3750 0.3750 0.3750 ( 850 PWs) bands (ev): *-994.8860-994.8799-972.5245-961.6722-957.9788-957.9671-919.9192 -919.9135 -56.1807 -53.7768 -30.9508 -30.9508 -30.8499 -16.5073 -16.5061 -5.1084 -4.5639 -4.5061 -4.5060 -2.4662 -2.3105 -2.3104 6.8985 7.3988 highest occupied, lowest unoccupied level (ev): -3.3399 -2.9208 convergence has been achieved in 9 iterations the input is; &control calculation = 'scf' prefix = 'STO' restart_mode = 'from_scratch' pseudo_dir = '/' outdir = '/' / &system ibrav = 1 celldm(1) = 7.379 nat = 5 ntyp = 3 nbnd = 25 ecutwfc = 25 occupations = 'fixed' input_dft = 'gaupbe' nqx1 = 1 nqx2 = 1 nqx3 = 1 x_gamma_extrapolation = .false. exxdiv_treatment = 'none' / &electrons conv_thr = 1e-6 mixing_beta = 0.5 / ATOMIC_SPECIES Sr87.62Sr.pbe-spn-kjpaw_psl.1.0.0.UPF Ti47.867Ti.pbe-spn-kjpaw_psl.1.0.0.UPF O15.999O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (alat) Sr000 Ti0.50.50.5 O0.50.50 O0.500.5 O00.50.5 K_POINTS (automatic) 4 4 4 1 1 1 Thanks in advance. Best regards S. Zhao -- PhD student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] about the output of the epsilon.x
Dear Paolo, Thank you very much for your suggestion. Best regards, S. Zhao On 2014?09?19? 22:50, Paolo Giannozzi wrote: > On Fri, 2014-09-19 at 22:00 +0900, shuai wrote: > >> To whom has experience with epsilon.x > not to me. Anyway, it took me 2' to follow "wmin" and "wmax" in code > PP/src/epsilon.f90: in subroutine "grid_build", you have > >! set the energy grid >! >alpha = (wmax - wmin) / REAL(nw, DP) >DO iw = 1, nw >wgrid(iw) = wmin + iw * alpha >ENDDO > > which clearly shows that the first grid point is not wmin but > wmin + (wmax-wmin)/nw (nw being the number of grid points). I > guess this should be > >alpha = (wmax - wmin) / REAL(nw-1, kind=DP) >DO iw = 1, nw >wgrid(iw) = wmin + (iw-1) * alpha >ENDDO > > Paolo > >> I calculated the dielectric tensor using epsilon.x and got the output >> files described in the eps_man.pdf. the input is: >> >>&inputpp >> outdir = '/' >> prefix = 'Si' >> calculation = 'eps' >>/ >>&energy_grid >> smeartype = 'gauss' >> intersmear = 0.136d0 >> intrasmear = 0.0d0 >> wmax = 10 >> wmin = 0 >> nw = 200 >> shift = 0 >>/ >> >> >> But in the output files the values of the frequency are from 0.005 to 10 >> with an increment of 0.005, in total 200 values in accordance with the >> 'nw = 200'. My question is how to set for getting the results of >> frequency= 0? >> >> Thanks in advance. >> >> Sincerely, >> >> S. Zhao >> -- PhD student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
[Pw_forum] about the output of the epsilon.x
To whom has experience with epsilon.x, I calculated the dielectric tensor using epsilon.x and got the output files described in the eps_man.pdf. the input is: &inputpp outdir = '/' prefix = 'Si' calculation = 'eps' / &energy_grid smeartype = 'gauss' intersmear = 0.136d0 intrasmear = 0.0d0 wmax = 10 wmin = 0 nw = 200 shift = 0 / But in the output files the values of the frequency are from 0.005 to 10 with an increment of 0.005, in total 200 values in accordance with the 'nw = 200'. My question is how to set for getting the results of frequency= 0? Thanks in advance. Sincerely, S. Zhao -- PhD student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
[Pw_forum] About the output of tddft
Dear all, I followed the hands-on tutorial (http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Tddfpt_tutorial.pdf) to calculate the Na2 spectrum by TDDFT. Both of this tutorial and the CPC paper (the last sentence in the last but two paragraph in the 7th page) mentioned "the absorption coefficient can be found in the lines starting with */alpha/*" in the output file "/prefix/.plot". But in my calculated output file "na2.plot", I didn't find any line starting with /*alpha*/. My QE version is 5.1. I post my input file here. for turbo_lanczos.x &lr_input restart=.false. restart_step=500 prefix='na2' outdir='/' / &lr_control itermax=1000 ipol=4 / for turbo_spectrum.x &lr_input prefix = 'na2' outdir = '/' itermax = 1000 itermax0 = 1000 extrapolation = 'no' omegmax = 5 delta_omeg = 0.001d0 omeg = 0.d0 ipol = 4 epsil = 0.002d0 / Many thanks. Best regards, Yusen -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/3d9daeb4/attachment.html
[Pw_forum] About the absorption spectrum of TDDFT
Hello all, In the output file "**.plot" of turbo_spectrum.x, the 2nd column is the Energy [Ry], the 4th is Im part, and a line of S(E). My question: 1. Does the "S(E)" line demonstrate the relation between Energy and absorption intensity? 2. If so, how to translate it to wavelength versus absorption intensity? Thanks in advance. S. Zhao -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
[Pw_forum] Could the TDDFT be used to calculate the inorganic semiconductor?
Dear all, I'm a newbie and trying to calculate the optical property of inorganic semiconductor. I noticed that the epsilon.x code could be used to the dielectric function, but doesn't implement in USPP. According to the previous advices in this forum, the TDDFT code would be an alternative. But I found from the publications that the TDDFT is commonly used to molecules (such as organic dyes). So I wonder the TDDFT code can be used to calculate the inorganic semiconductor? Thanks in advance. Shuai -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
[Pw_forum] Composition can be replaced by a background charge?
Dear QE users, I had read a paper about the calculation of NH2CH=NH2PbI3 (dx.doi.org/10.1021/cm404006p | Chem. Mater. 2014, 26, 1485?1491). In this paper, the researcher calculated the electronic structure using SIESTA, and the HC(NH2)2 was ignored and a uniform background charge density was added to neutralize the charge. Thus, my question is whether the ESPRESSO can calculate by replacing the part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background charge? Where can I find the tutorials about this? Thanks in advance. Best, Shuai -- PhD student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan
[Pw_forum] Questions about the relax/vc-relax calculation
Dear QE users, I am a new learner and I have two questions about the relax/vc-relax calculation. The first is that if I do scf calculations by modifying the lattice constant and I could obtain the lattice constant with the lowest energy. And then on this basis if I do a relax calculation (not vc-relax), does its work equal to that of vc-relax? The second one is about the vc-relax calculation. After got the vc-relax result, I could find the new cell_parameters and atomic positions from the /vc-relax.out/. Thus do I need to set the new cell_parameters and atomic positions as the new parameters in the file of /nscf.in/? or maybe the nscf calculation can read the cell_parameters and atomic positions automatically from the vc-relax.out? Thanks in advance. Best regards, Shuai -- *Graduate School of Life Science and Systems Engineering* *Kyushu Institute of Technolog, Japan* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140601/644836b9/attachment.html
