Re: [Pw_forum] XSpectra running errors
It is the latest version of QE 6.1. I will double check if I have used the wrong psedopotential. On Thu, Jun 15, 2017 at 4:10 PM, Paolo Giannozzi wrote: > QE version? > > On Thu, Jun 15, 2017 at 8:17 PM, Shize Yang wrote: > > I was able to run the examples. But when I started my own calculation. I > > always have this error. > > > > Here are the error messages. > > > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PCRoutineLine > Source > > xspectra.x 00444CAA MAIN__170 > > xspectra.f90 > > xspectra.x 004447AC Unknown Unknown > Unknown > > libc.so.6 2B75F51A3D1D Unknown Unknown > Unknown > > xspectra.x 004446A9 Unknown Unknown > Unknown > > > > Shize > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > 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 > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Shize Yang, PhD Room 208, 4515, STEM Group, MSTD, ORNL PO BOX 2008 MS6071 OAK RIDGE TN 37831-6071 Email: anany...@gmail.com Mobile:(865)742-9545 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] XSpectra running errors
QE version? On Thu, Jun 15, 2017 at 8:17 PM, Shize Yang wrote: > I was able to run the examples. But when I started my own calculation. I > always have this error. > > Here are the error messages. > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > Image PCRoutineLineSource > xspectra.x 00444CAA MAIN__170 > xspectra.f90 > xspectra.x 004447AC Unknown Unknown Unknown > libc.so.6 2B75F51A3D1D Unknown Unknown Unknown > xspectra.x 004446A9 Unknown Unknown Unknown > > Shize > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] scf error with HSE
There is an out-of-bound error. I think I know why, but it is not something easy to fix Paolo On Thu, Jun 15, 2017 at 5:19 PM, Hongsheng Liu wrote: > Dear Paolo, > Oh, got it. Thank you. > > Best regards, > Hongsheng Liu > > 2017-06-15 17:10 GMT+02:00 Paolo Giannozzi : >> >> On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu >> wrote: >> >> > I don't think any significant information hidden in the .. >> >> the following section is called "traceback" and tells you where >> exactly the code crashed. Sometimes it allows to quickly fix a problem >> (but sometimes it doesn't) >> >> > pw.x 005DF534 us_exx_mp_addusxx 246 >> > us_exx.f90 >> > [...] >> >> > pw.x 005E24A4 us_exx_mp_addusxx 244 >> > us_exx.f90 >> > pw.x 00485B63 exx_mp_vexx_k_ 1913 >> > exx.f90 >> > pw.x 004D4712 exx_mp_vexx_ 1252 >> > exx.f90 >> > pw.x 004D4E2D exx_mp_aceinit_k_5431 >> > exx.f90 >> > pw.x 004D5CBD exx_mp_aceinit_ 5236 >> > exx.f90 >> > pw.x 004E1542 exx_mp_exxinit_ 1121 >> > exx.f90 >> > pw.x 0040A69C electrons_175 >> > electrons.f90 >> > pw.x 0057FD15 run_pwscf_ 99 >> > run_pwscf.f90 >> > pw.x 00408770 MAIN__ 56 >> > pwscf.f90 >> >> 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 >> ___ >> 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 -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] XSpectra running errors
I was able to run the examples. But when I started my own calculation. I always have this error. Here are the error messages. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource xspectra.x 00444CAA MAIN__170 xspectra.f90 xspectra.x 004447AC Unknown Unknown Unknown libc.so.6 2B75F51A3D1D Unknown Unknown Unknown xspectra.x 004446A9 Unknown Unknown Unknown Shize ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] scf error with HSE
Dear Paolo, Oh, got it. Thank you. Best regards, Hongsheng Liu 2017-06-15 17:10 GMT+02:00 Paolo Giannozzi : > On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu > wrote: > > > I don't think any significant information hidden in the .. > > the following section is called "traceback" and tells you where > exactly the code crashed. Sometimes it allows to quickly fix a problem > (but sometimes it doesn't) > > > pw.x 005DF534 us_exx_mp_addusxx 246 > us_exx.f90 > > [...] > > > pw.x 005E24A4 us_exx_mp_addusxx 244 > us_exx.f90 > > pw.x 00485B63 exx_mp_vexx_k_ 1913 > exx.f90 > > pw.x 004D4712 exx_mp_vexx_ 1252 > exx.f90 > > pw.x 004D4E2D exx_mp_aceinit_k_5431 > exx.f90 > > pw.x 004D5CBD exx_mp_aceinit_ 5236 > exx.f90 > > pw.x 004E1542 exx_mp_exxinit_ 1121 > exx.f90 > > pw.x 0040A69C electrons_175 > electrons.f90 > > pw.x 0057FD15 run_pwscf_ 99 > run_pwscf.f90 > > pw.x 00408770 MAIN__ 56 > pwscf.f90 > > 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 > ___ > 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
Re: [Pw_forum] scf error with HSE
On Thu, Jun 15, 2017 at 5:00 PM, Hongsheng Liu wrote: > I don't think any significant information hidden in the .. the following section is called "traceback" and tells you where exactly the code crashed. Sometimes it allows to quickly fix a problem (but sometimes it doesn't) > pw.x 005DF534 us_exx_mp_addusxx 246 us_exx.f90 > [...] > pw.x 005E24A4 us_exx_mp_addusxx 244 us_exx.f90 > pw.x 00485B63 exx_mp_vexx_k_ 1913 exx.f90 > pw.x 004D4712 exx_mp_vexx_ 1252 exx.f90 > pw.x 004D4E2D exx_mp_aceinit_k_5431 exx.f90 > pw.x 004D5CBD exx_mp_aceinit_ 5236 exx.f90 > pw.x 004E1542 exx_mp_exxinit_ 1121 exx.f90 > pw.x 0040A69C electrons_175 > electrons.f90 > pw.x 0057FD15 run_pwscf_ 99 > run_pwscf.f90 > pw.x 00408770 MAIN__ 56 pwscf.f90 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] scf error with HSE
Dear Paolo, Thank you for your answer. Now I paste the whole error message and the input file. But I don't think any significant information hidden in the ..After submitting the job, I watched the memory used all the time, the maximum memory used is about half of the maximum in the server. The complete error message is as below, forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource pw.x 00DA3601 Unknown Unknown Unknown pw.x 00DA1D57 Unknown Unknown Unknown pw.x 00CA2084 Unknown Unknown Unknown pw.x 00CA1E96 Unknown Unknown Unknown pw.x 00C24E24 Unknown Unknown Unknown pw.x 00C2C30D Unknown Unknown Unknown libpthread.so.07FE5AD985850 Unknown Unknown Unknown pw.x 005DF534 us_exx_mp_addusxx 246 us_exx.f90 pw.x 00D59813 Unknown Unknown Unknown pw.x 00D32F55 Unknown Unknown Unknown pw.x 00D13C0F Unknown Unknown Unknown pw.x 005E24A4 us_exx_mp_addusxx 244 us_exx.f90 pw.x 00485B63 exx_mp_vexx_k_ 1913 exx.f90 pw.x 004D4712 exx_mp_vexx_ 1252 exx.f90 pw.x 004D4E2D exx_mp_aceinit_k_5431 exx.f90 pw.x 004D5CBD exx_mp_aceinit_ 5236 exx.f90 pw.x 004E1542 exx_mp_exxinit_ 1121 exx.f90 pw.x 0040A69C electrons_175 electrons.f90 pw.x 0057FD15 run_pwscf_ 99 run_pwscf.f90 pw.x 00408770 MAIN__ 56 pwscf.f90 pw.x 0040849E Unknown Unknown Unknown libc.so.6 7FE5AD39FC36 Unknown Unknown Unknown pw.x 004083A9 Unknown Unknown Unknown The whole input is as below, &control calculation = 'scf' prefix = "VG", outdir = "./TMP/", pseudo_dir='./' / &system ibrav = 0 nat = 14, ntyp = 3, occupations = 'smearing' smearing = 'cold' degauss = 0.002 ecutwfc = 30.0 ecutrho = 240.0 nbnd= 40 nspin = 2 starting_magnetization (1) = 0.7, starting_magnetization (2) = -0.7 input_dft='hse' nqx1 = 1 nqx2 = 6 nqx3 = 1 / &electrons mixing_mode = "local-TF" mixing_beta = 0.3 / ATOMIC_SPECIES C1 12.0107 C.pbe-van_ak.UPF C2 12.0107 C.pbe-van_ak.UPF H 1.00794 H.pbe-van_ak.UPF ATOMIC_POSITIONS angstrom C1 16.417155648 0.614975181 5.0 C1 17.106545520 1.844663780 5.0 C1 14.257578740 1.844540987 5.0 C1 14.970503073 0.614895635 5.0 C1 12.106841636 0.614811511 5.0 C1 12.822027350 1.844486441 5.0 C2 9.957963482 1.844486821 5.0 C2 10.673131437 0.614811794 5.0 C2 7.809508845 0.614896684 5.0 C2 8.522433878 1.844541990 5.0 C2 5.673458681 1.844665254 5.0 C2 6.362849697 0.614976525 5.0 H 18.203692821 1.844793503 5.0 H4.576309198 1.844794987 5.0 K_POINTS automatic 1 96 1 0 0 0 CELL_PARAMETERS angstrom 25 0 0 0 2.459333174 0 0 0 15 Best regards, Hongsheng Liu 2017-06-12 16:03 GMT+02:00 Paolo Giannozzi : > On Fri, Jun 9, 2017 at 5:12 PM, Hongsheng Liu > wrote: > > > I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF > > v6.1. I can succeed with 64 K points along the periodic direction. But > when > > I increase the K points to 96, the job failed with an error as below, > > 'forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PCRoutineLine > Source > > pw.x 00DA3601 Unknown Unknown > Unknown > > . > > any significant information hidden in the ? sometimes tha > traceback contains the place and line where the error has occurred > > > And I am sure that the memory is enough. > > How can you be that sure? > > > My input is as below, > > you input is not complete so it i snot very useful. > > 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 > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.o
[Pw_forum] (no subject)
Hello Everyone
I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?
&control
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=3
celldm(1)=8.906
nat=1
ntyp=1
ecutwfc=35
occupations='smearing'
smearing='mv'
nbnd =12
degauss=0.002
/
&ELECTRONS
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&ions
/
ATOMIC_SPECIES
Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
Na 0.0 0.0 0.000
K_POINTS {automatic}
8 8 1 0 0 0
With Best Regards
NIpesh Dulal
Kathmandu,Nepal
Trihbhuwan university
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[Pw_forum] Errors in last step of GW calculations with GWL
Dear all, I am writing you because (together with a colleague of mine Andrea Pedrielli) we are experiencing errors in the last step (gww.x) of a GW calculation on graphene with the code GWL. QE version is 6.1 In particular, with different choices of parameters for the polarization basis and frequency grids, we get either FCN: MAXN TOO SMALL or Routine fit_multipole: chi1 > chi0 but we haven't found clues in the documentation to get rid of these errors. Any help? Thanks for your time -- Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 email: degliesposti -AT- bo.imm.cnr.it web: www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/ ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Release of BURAI1.2
Dear Quantum ESPRESSO’s users and developers, I have released the new version of BURAI (ver.1.2). You can download executables of Windows and Mac OSX from https://github.com/BURAI-team/burai/releases/tag/ver.1.2 . Features: - You can see and create movies of geometry optimization or molecular dynamics. - You can build super cells and slab models. - Performance of atomic viewer is accelerated and parallelized. - Some bugs are fixed. - You can Read The Docs. (http://burai.readthedocs.io/en/latest/) - Executables of Quantum ESPRESSO are included (see below). Included Executables of QE: - Customized version of QE6.1 is used (https://github.com/nisihara1/q-e/releases/tag/v6.1-nisihara) - For Windows; GCC7, Microsoft-MPI, OpenBLAS and FFTW3 are used. - For Mac OSX; GCC6, OpenMPI, OpenBLAS and FFTW are used. If you have a question, please post it at http://nisihara.wixsite.com/burai/forum/ . Best regards, Satomichi Nishihara ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Error ortho went bananas
Hello everyone I am getting an error ortho went bananas while running the following code. As it was discussed in various pw forums we can get rid of this problem by reducing dt or increasing ortho_max. But none of them helped. Any small hint or help is welcomed. Thanks Kartikeya Dixit Ph.D Scholar IIT Kanpur, India &control calculation='cp', restart_mode='from_scratch', nstep=10, iprint=20, isave=20, dt=2, ndr=90, ndw=91, pseudo_dir='/home/bmrl/qe-6.0/pseudo/', outdir='/home/bmrl/qe-6.0/tempdir/', / &system ibrav=2, celldm(1)=14, celldm(2)=14, celldm(3)=14, nat=96, ntyp=2, nbnd=256, nspin=1, ecutwfc=20.0, ecutrho=80.0, nr1b=16, nr2b=16, nr3b=16, qcutz=150., q2sigma=2.0, ecfixed=16.0, / &electrons electron_dynamics='damp', electron_damping=0.0002, startingwfc='random', ampre=0.01, emass=700., emass_cutoff=3., orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20 / &ions ion_dynamics='none', ion_radius(1)=1.0, ion_radius(2)=1.0, / ATOMIC_SPECIES O 16.00 O.pbe-hgh.UPF Si 28.00 Si.pbe-hgh.UPF ATOMIC_POSITIONS angstrom Si 9.974006.18200 10.09600 O 10.733007.573009.81000 O 9.215004.79100 10.38200 Si 1.584004.738001.98600 O 2.697003.915002.80700 O 0.470005.562001.16400 Si 8.919007.87100 14.01700 O 10.264008.75600 14.02000 O 7.574006.98600 14.01400 Si14.023005.59500 12.09600 O 13.946006.40800 13.48400 O 14.14.78300 10.70700 Si 0.284001.63200 13.19600 O 0.163003.02000 14.00300 O 0.405000.24400 12.38800 Si 8.04100 13.891004.94300 O 9.64300 13.736004.88500 O 6.43900 14.045005.0 Si 9.737007.147005.54700 O 9.331005.608005.78500 O 10.144008.688005.30900 Si11.01100 14.027009.05600 O 9.51100 14.016009.64300 O 12.51100 14.037008.46900 Si12.271000.494004.99400 O 11.354000.998003.77000 O 13.18800 -0.009006.21900 Si 3.331006.05100 13.38200 O 2.649007.36400 14.01800 O 4.012004.73700 12.74600 Si13.93200 12.22900 12.33800 O 13.83300 10.64200 12.08500 O 14.03100 13.81700 12.59100 Si 2.91700 13.629002.13900 O 1.69600 14.021003.11200 O 4.13900 13.237001.16500 Si 7.596000.621000.30500 O 6.026000.785000.61900 O 9.168000.45700 -0.01000 Si 3.339000.258005.24900 O 1.818000.514005.71000 O 4.861000.001004.78900 Si14.02000 10.493006.34600 O 14.021009.510007.62100 O 14.01900 11.476005.07000 Si 6.184000.91400 12.58900 O 5.02200 -0.02300 11.98700 O 7.347001.85300 13.19100 Si 6.349009.751009.83900 O 5.285009.24600 10.93600 O 7.41500 10.256008.74100 Si13.060005.56100 -0.00200 O 12.779007.14600 -0.03800 O 13.341003.976000.03500 Si12.874000.93700 12.45700 O 11.745001.91000 13.06600 O 14.00300 -0.03600 11.84700 Si 4.04900 14.00800 11.77600 O 2.87100 14.02300 12.87400 O 5.22700 13.99200 10.67800 Si11.31800 13.240000.74600 O 9.92000 14.00.50200 O 12.71700 12.479000.99000 Si 8.54500 12.84000 14.01100 O 7.22000 11.92600 14.00200 O 9.87100 13.75500 14.02000 Si 2.130009.49300 -0.02700 O 0.81400 10.42000 -0.01200 O 3.447008.56600 -0.04200 Si14.004005.495005.24400 O 14.007006.680004.15400 O 14.002004.309006.33500 Si 8.621005.941000.74100 O 8.197007.28700 -0.03400 O 9.045004.594001.51700 Si 8.90.810008.34400 O 8.383001.48600
Re: [Pw_forum] Questions about generating pseudopotential by ld1.x
Dear all, I am new to qe and want to learn to generate pseudopotential on my own. Can you suggest why do they put negative signs in the configuration of Si in &inputp. Does that have any significance of an atom in solid.?( I am just curious to know) Also, How can I choose more ionic configurations. Thanking You, Aditya Vishwakarma Under Graduate Student College Of Engineering, Pune ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] 答复: Problem on HSE bandgap caluculation
Thank for you reply.
From the experimental results, bulk are semi-metal.
Other DFT method with HSE show the band gap of monolayer is 2.0eV.
When I use PBE functional, the gap is 1.6eV which is agreed well with other
calculation with PBE method.
Best regards,
Clarence
发件人: pw_forum-boun...@pwscf.org 代表
sanjayna...@jncasr.ac.in
发送时间: 2017年6月15日 16:52:34
收件人: PWSCF Forum
主题: Re: [Pw_forum] Problem on HSE bandgap caluculation
First check the band-structure in bulk case. The smaller band-gap may be
due to appearance of surface states in band-gap region.
- Original Message -
From: "LEUNG Clarence"
To: "pw forum"
Sent: Thursday, June 15, 2017 1:55:03 PM
Subject: [Pw_forum] Problem on HSE bandgap caluculation
Dear All,
Now, I want to use HSE functional to calculate the band structure of monolayer
arsenic, but the band gap is much smaller than previous report (2eV).
I have try to change some parameters. But the results are not good.
EXX= 0.25, ecutwfc=30, gap=1.15eV,
EXX=0.35, ecutwfc=30, gap=0.89eV,
EXX=0.15, ecutwfc=30, gap=1.40eV,
EXX=0.10, ecutwfc=30, gap=1.56eV,
EXX=0.05, ecutwfc=30, gap=1.63eV,
EXX=0.25, ecutwfc=60, gap=1.15eV,
The psudo-potential is norm-conserving:
As 74.921600d0 As.pbe-mt_fhi.UPF
And the input file as follow:
&CONTROL
calculation='scf' ,
verbosity='low',
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
nstep = 200 ,
tstress = .false. ,
tprnfor = .false. ,
max_seconds = 32 ,
wf_collect = .true. ,
/
&SYSTEM
ibrav=0,
celldm(1)=27.2266448794d0,
nat=32,
ntyp=1,
ecutwfc=30,
input_dft='hse',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.02 ,
nosym = .true. ,
vdw_corr = 'DFT-D' ,
nqx1 = 1,
nqx2 = 1 ,
nqx3 = 1 ,
exx_fraction = 0.05,
/
&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.3d0,
electron_maxstep = 1000 ,
/
&IONS
ion_dynamics = 'bfgs',
bfgs_ndim = 3 ,
/
ATOMIC_SPECIES
As 74.921600d0 As.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
As 0.08304 0.041666531 0.465177578
As 0.16686 0.208333294 0.534822422
As 0.08418 0.291666706 0.465177578
As 0.16800 0.458333469 0.534822384
As 0.33200 0.041666531 0.465177578
As 0.41582 0.208333294 0.534822422
As 0.33366 0.291666706 0.465177578
As 0.41748 0.458333469 0.534822384
As 0.08304 0.541666531 0.465177578
As 0.16686 0.708333294 0.534822422
As 0.08418 0.791666706 0.465177578
As 0.16800 0.958333469 0.534822384
As 0.33200 0.541666531 0.465177578
As 0.41582 0.708333294 0.534822422
As 0.33366 0.791666706 0.465177578
As 0.41748 0.958333469 0.534822384
As 0.58304 0.041666531 0.465177578
As 0.66686 0.208333294 0.534822422
As 0.58418 0.291666706 0.465177578
As 0.66800 0.458333469 0.534822384
As 0.83200 0.041666531 0.465177578
As 0.91582 0.208333294 0.534822422
As 0.83366 0.291666706 0.465177578
As 0.91748 0.458333469 0.534822384
As 0.58304 0.541666531 0.465177578
As 0.66686 0.708333294 0.534822422
As 0.58418 0.791666706 0.465177578
As 0.66800 0.958333469 0.534822384
As 0.83200 0.541666531 0.465177578
As 0.91582 0.708333294 0.534822422
As 0.83366 0.791666706 0.465177578
As 0.91748 0.958333469 0.534822384
K_POINTS
84
0.000 0.000 0.000 0.03125
0.000 0.1443377 0.000 0.06250
0.000 0.2886754 0.000 0.06250
0.000 0.4330131 0.000 0.06250
0.000 -0.5773508 0.000 0.03125
0.125 0.0721689 0.000 0.0625
0.125 0.2165066 0.000 0.0625
0.125 0.3608443 0.000 0.0625
0.125 0.5051820 0.000 0.0625
0.125 -0.5051820 0.000 0.0625
0.125 -0.3608443 0.000 0.0625
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0.250 0.2886754 0.000 0.0625
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0.30555
Re: [Pw_forum] Problem on HSE bandgap caluculation
First check the band-structure in bulk case. The smaller band-gap may be
due to appearance of surface states in band-gap region.
- Original Message -
From: "LEUNG Clarence"
To: "pw forum"
Sent: Thursday, June 15, 2017 1:55:03 PM
Subject: [Pw_forum] Problem on HSE bandgap caluculation
Dear All,
Now, I want to use HSE functional to calculate the band structure of monolayer
arsenic, but the band gap is much smaller than previous report (2eV).
I have try to change some parameters. But the results are not good.
EXX= 0.25, ecutwfc=30, gap=1.15eV,
EXX=0.35, ecutwfc=30, gap=0.89eV,
EXX=0.15, ecutwfc=30, gap=1.40eV,
EXX=0.10, ecutwfc=30, gap=1.56eV,
EXX=0.05, ecutwfc=30, gap=1.63eV,
EXX=0.25, ecutwfc=60, gap=1.15eV,
The psudo-potential is norm-conserving:
As 74.921600d0 As.pbe-mt_fhi.UPF
And the input file as follow:
&CONTROL
calculation='scf' ,
verbosity='low',
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
nstep = 200 ,
tstress = .false. ,
tprnfor = .false. ,
max_seconds = 32 ,
wf_collect = .true. ,
/
&SYSTEM
ibrav=0,
celldm(1)=27.2266448794d0,
nat=32,
ntyp=1,
ecutwfc=30,
input_dft='hse',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.02 ,
nosym = .true. ,
vdw_corr = 'DFT-D' ,
nqx1 = 1,
nqx2 = 1 ,
nqx3 = 1 ,
exx_fraction = 0.05,
/
&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.3d0,
electron_maxstep = 1000 ,
/
&IONS
ion_dynamics = 'bfgs',
bfgs_ndim = 3 ,
/
ATOMIC_SPECIES
As 74.921600d0 As.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
As 0.08304 0.041666531 0.465177578
As 0.16686 0.208333294 0.534822422
As 0.08418 0.291666706 0.465177578
As 0.16800 0.458333469 0.534822384
As 0.33200 0.041666531 0.465177578
As 0.41582 0.208333294 0.534822422
As 0.33366 0.291666706 0.465177578
As 0.41748 0.458333469 0.534822384
As 0.08304 0.541666531 0.465177578
As 0.16686 0.708333294 0.534822422
As 0.08418 0.791666706 0.465177578
As 0.16800 0.958333469 0.534822384
As 0.33200 0.541666531 0.465177578
As 0.41582 0.708333294 0.534822422
As 0.33366 0.791666706 0.465177578
As 0.41748 0.958333469 0.534822384
As 0.58304 0.041666531 0.465177578
As 0.66686 0.208333294 0.534822422
As 0.58418 0.291666706 0.465177578
As 0.66800 0.458333469 0.534822384
As 0.83200 0.041666531 0.465177578
As 0.91582 0.208333294 0.534822422
As 0.83366 0.291666706 0.465177578
As 0.91748 0.458333469 0.534822384
As 0.58304 0.541666531 0.465177578
As 0.66686 0.708333294 0.534822422
As 0.58418 0.791666706 0.465177578
As 0.66800 0.958333469 0.534822384
As 0.83200 0.541666531 0.465177578
As 0.91582 0.708333294 0.534822422
As 0.83366 0.791666706 0.465177578
As 0.91748 0.958333469 0.534822384
K_POINTS
84
0.000 0.000 0.000 0.03125
0.000 0.1443377 0.000 0.06250
0.000 0.2886754 0.000 0.06250
0.000 0.4330131 0.000 0.06250
0.000 -0.5773508 0.000 0.03125
0.125 0.0721689 0.000 0.0625
0.125 0.2165066 0.000 0.0625
0.125 0.3608443 0.000 0.0625
0.125 0.5051820 0.000 0.0625
0.125 -0.5051820 0.000 0.0625
0.125 -0.3608443 0.000 0.0625
0.125 -0.2165066 0.000 0.0625
0.125 -0.0721689 0.000 0.0625
0.250 0.1443377 0.000 0.0625
0.250 0.2886754 0.000 0.0625
0.250 0.4330131 0.000 0.0625
0.250 0.5773508 0.000 0.0625
0.250 -0.4330131 0.000 0.0625
0.250 -0.2886754 0.000 0.0625
0.250 -0.1443377 0.000 0.0625
0.250 0.000 0.000 0.0625
0.375 0.2165066 0.000 0.0625
0.375 0.3608443 0.000 0.0625
0.375 0.5051820 0.000 0.0625
0.375 0.6495197 0.000 0.0625
0.375 -0.3608443 0.000 0.0625
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0.375 0.0721689 0.000 0.0625
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0.00 0.00 0.00 0
0.027778 0.00 0.00 0
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0.11 0.00 0.00 0
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0.22 0.00 0.00 0
0.25 0.00 0.00 0
0.28 0.00 0.00 0
0.305556 0.00 0.00 0
0.33 0.00 0.00 0
0.36 0.00 0.00 0
0.39 0.00 0.00 0
0.416667 0.00 0.00 0
0.44 0.00 0.00 0
0.47 0.00 0.00 0
0.50 0.00 0.00 0
0.48
[Pw_forum] Problem on HSE bandgap caluculation
Dear All,
Now, I want to use HSE functional to calculate the band structure of monolayer
arsenic, but the band gap is much smaller than previous report (2eV).
I have try to change some parameters. But the results are not good.
EXX= 0.25, ecutwfc=30, gap=1.15eV,
EXX=0.35, ecutwfc=30, gap=0.89eV,
EXX=0.15, ecutwfc=30, gap=1.40eV,
EXX=0.10, ecutwfc=30, gap=1.56eV,
EXX=0.05, ecutwfc=30, gap=1.63eV,
EXX=0.25, ecutwfc=60, gap=1.15eV,
The psudo-potential is norm-conserving:
As 74.921600d0 As.pbe-mt_fhi.UPF
And the input file as follow:
&CONTROL
calculation='scf' ,
verbosity='low',
etot_conv_thr = 1.0D-5 ,
forc_conv_thr = 1.0D-4 ,
nstep = 200 ,
tstress = .false. ,
tprnfor = .false. ,
max_seconds = 32 ,
wf_collect = .true. ,
/
&SYSTEM
ibrav=0,
celldm(1)=27.2266448794d0,
nat=32,
ntyp=1,
ecutwfc=30,
input_dft='hse',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.02 ,
nosym = .true. ,
vdw_corr = 'DFT-D' ,
nqx1 = 1,
nqx2 = 1 ,
nqx3 = 1 ,
exx_fraction = 0.05,
/
&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.3d0,
electron_maxstep = 1000 ,
/
&IONS
ion_dynamics = 'bfgs',
bfgs_ndim = 3 ,
/
ATOMIC_SPECIES
As 74.921600d0 As.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
As 0.08304 0.041666531 0.465177578
As 0.16686 0.208333294 0.534822422
As 0.08418 0.291666706 0.465177578
As 0.16800 0.458333469 0.534822384
As 0.33200 0.041666531 0.465177578
As 0.41582 0.208333294 0.534822422
As 0.33366 0.291666706 0.465177578
As 0.41748 0.458333469 0.534822384
As 0.08304 0.541666531 0.465177578
As 0.16686 0.708333294 0.534822422
As 0.08418 0.791666706 0.465177578
As 0.16800 0.958333469 0.534822384
As 0.33200 0.541666531 0.465177578
As 0.41582 0.708333294 0.534822422
As 0.33366 0.791666706 0.465177578
As 0.41748 0.958333469 0.534822384
As 0.58304 0.041666531 0.465177578
As 0.66686 0.208333294 0.534822422
As 0.58418 0.291666706 0.465177578
As 0.66800 0.458333469 0.534822384
As 0.83200 0.041666531 0.465177578
As 0.91582 0.208333294 0.534822422
As 0.83366 0.291666706 0.465177578
As 0.91748 0.458333469 0.534822384
As 0.58304 0.541666531 0.465177578
As 0.66686 0.708333294 0.534822422
As 0.58418 0.791666706 0.465177578
As 0.66800 0.958333469 0.534822384
As 0.83200 0.541666531 0.465177578
As 0.91582 0.708333294 0.534822422
As 0.83366 0.791666706 0.465177578
As 0.91748 0.958333469 0.534822384
K_POINTS
84
0.000 0.000 0.000 0.03125
0.000 0.1443377 0.000 0.06250
0.000 0.2886754 0.000 0.06250
0.000 0.4330131 0.000 0.06250
0.000 -0.5773508 0.000 0.03125
0.125 0.0721689 0.000 0.0625
0.125 0.2165066 0.000 0.0625
0.125 0.3608443 0.000 0.0625
0.125 0.5051820 0.000 0.0625
0.125 -0.5051820 0.000 0.0625
0.125 -0.3608443 0.000 0.0625
0.125 -0.2165066 0.000 0.0625
0.125 -0.0721689 0.000 0.0625
0.250 0.1443377 0.000 0.0625
0.250 0.2886754 0.000 0.0625
0.250 0.4330131 0.000 0.0625
0.250 0.5773508 0.000 0.0625
0.250 -0.4330131 0.000 0.0625
0.250 -0.2886754 0.000 0.0625
0.250 -0.1443377 0.000 0.0625
0.250 0.000 0.000 0.0625
0.375 0.2165066 0.000 0.0625
0.375 0.3608443 0.000 0.0625
0.375 0.5051820 0.000 0.0625
0.375 0.6495197 0.000 0.0625
0.375 -0.3608443 0.000 0.0625
0.375 -0.2165066 0.000 0.0625
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0.375 0.0721689 0.000 0.0625
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0.000.000.000
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0.250.000.000
0.280.000.000
0.3055560.000.000
0.330.000.000
0.360.000.
