Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
Unfortunately there isn't much that can be done unless the problem you mention is reproduced On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen wrote: > what happened to me on four different machines when nspin = 1 is that > prefix.hub files were created, but they are empty. One machine is Cori of > nersc, and QE was the compiled by staffs there. > > On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi > wrote: > >> It works for me on a simple test also for nspin=1 >> >> Paolo >> >> On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen wrote: >> >>> Thank you very much for this! The special something in my calculation is >>> npsin = 1, when it is 2, prefix.hub files were written. >>> >>> Cheers >>> Jia >>> >>> On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi >>> wrote: >>> I was actually confusing the *.hub files (containing atomic wavefunctions) with the "occup" file, containing occupancies of the Hubbard manifold. Anyway: files *hub are written at the end of the run in normal conditions, so there must be something special about your calculation Paolo On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen wrote: > Dear Paolo Giannozzi, > > I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, > but didn't find prefix.hub files. Is writing prefix.hub files an option > can > be activated? Thank you very much? > > Cheers > > On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi < > p.gianno...@gmail.com> wrote: > >> It would help to know which version of the code you used. In recent >> QE versions "prefix.hub" files have been moved inside the "prefix.save/" >> directory. Maybe GIPAW is trying to read them from the old location and >> the >> empty files you see are just the result of a fortran open of nonexistent >> files >> >> Paolo >> >> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen >> wrote: >> >>> Dear All, >>> >>> I am not sure if this is a good place to ask this question, but >>> since gipaw depends on QE, I might try my luck here. I am trying to do >>> nmr >>> calculation with gipaw based on DFT+U. The calculation ended on a error >>> message of missing prefix.hub files. Pwscf actually created prefix.hub >>> files with DFT+U, but those file are empty. I hope gipaw experts here >>> can >>> help me with this issue. Appreciate it. >>> >>> Cheers >>> Jia Chen >>> >>> ___ >>> 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 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> ___ >> 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 <+39%200432%20558216>, fax +39-0432-558222 <+39%200432%20558222> ___ 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 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> ___ >> 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
Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
what happened to me on four different machines when nspin = 1 is that prefix.hub files were created, but they are empty. One machine is Cori of nersc, and QE was the compiled by staffs there. On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi wrote: > It works for me on a simple test also for nspin=1 > > Paolo > > On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen wrote: > >> Thank you very much for this! The special something in my calculation is >> npsin = 1, when it is 2, prefix.hub files were written. >> >> Cheers >> Jia >> >> On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi >> wrote: >> >>> I was actually confusing the *.hub files (containing atomic >>> wavefunctions) with the "occup" file, containing occupancies of the Hubbard >>> manifold. Anyway: files *hub are written at the end of the run in normal >>> conditions, so there must be something special about your calculation >>> >>> Paolo >>> >>> On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen wrote: >>> Dear Paolo Giannozzi, I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, but didn't find prefix.hub files. Is writing prefix.hub files an option can be activated? Thank you very much? Cheers On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi >>> > wrote: > It would help to know which version of the code you used. In recent QE > versions "prefix.hub" files have been moved inside the "prefix.save/" > directory. Maybe GIPAW is trying to read them from the old location and > the > empty files you see are just the result of a fortran open of nonexistent > files > > Paolo > > On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen > wrote: > >> Dear All, >> >> I am not sure if this is a good place to ask this question, but since >> gipaw depends on QE, I might try my luck here. I am trying to do nmr >> calculation with gipaw based on DFT+U. The calculation ended on a error >> message of missing prefix.hub files. Pwscf actually created prefix.hub >> files with DFT+U, but those file are empty. I hope gipaw experts here can >> help me with this issue. Appreciate it. >> >> Cheers >> Jia Chen >> >> ___ >> 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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > ___ > 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 <+39%200432%20558216>, fax +39-0432-558222 >>> <+39%200432%20558222> >>> >>> >>> ___ >>> 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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > ___ > 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] gipaw calculation with DFT+U missing prefix.hub files
It works for me on a simple test also for nspin=1 Paolo On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen wrote: > Thank you very much for this! The special something in my calculation is > npsin = 1, when it is 2, prefix.hub files were written. > > Cheers > Jia > > On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi > wrote: > >> I was actually confusing the *.hub files (containing atomic >> wavefunctions) with the "occup" file, containing occupancies of the Hubbard >> manifold. Anyway: files *hub are written at the end of the run in normal >> conditions, so there must be something special about your calculation >> >> Paolo >> >> On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen wrote: >> >>> Dear Paolo Giannozzi, >>> >>> I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, >>> but didn't find prefix.hub files. Is writing prefix.hub files an option can >>> be activated? Thank you very much? >>> >>> Cheers >>> >>> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi >>> wrote: >>> It would help to know which version of the code you used. In recent QE versions "prefix.hub" files have been moved inside the "prefix.save/" directory. Maybe GIPAW is trying to read them from the old location and the empty files you see are just the result of a fortran open of nonexistent files Paolo On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen wrote: > Dear All, > > I am not sure if this is a good place to ask this question, but since > gipaw depends on QE, I might try my luck here. I am trying to do nmr > calculation with gipaw based on DFT+U. The calculation ended on a error > message of missing prefix.hub files. Pwscf actually created prefix.hub > files with DFT+U, but those file are empty. I hope gipaw experts here can > help me with this issue. Appreciate it. > > Cheers > Jia Chen > > ___ > 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 <+39%200432%20558216>, fax +39-0432-558222 <+39%200432%20558222> ___ 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 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> ___ >> 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] vc-relax analysis doubt
Dear QE experts,
I have simulated NFO structure as it is shown in the input file bellow,
however after a few bfgs cycle (~2 or 3) my scf iteration reaches limit. I
don't understand what might be wrong. I have changed subroutine in
cell_base.f90 for 'z' direction like this:
---
CASE ('z')
iforceh = 0
iforceh(1,3) = 1
iforceh(2,3) = 1
iforceh(3,3) = 1
This change is to leave the system to relax only in 'z' direction.
So could anyone tell me what may go wrong in this case? My pseudopotentials
are from pslibrary as well and they have worked for other cases. I want to
keep fixed positions of Fe in octahedrally oriented sites cause I must
compare with the case of other structure arragements, that's why I kept
their position fixed. I'm using "Intel Harwell" processors with 24 cores in
google cloud computing system in case this might be adressed as important
information.
input file:
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/drumsris/Bulk-74/' ,
pseudo_dir = '/home/drumsris/Bulk-227/' ,
prefix = 'nfo' ,
tstress = .true. ,
tprnfor = .true. ,
lorbm = .false.,
wf_collect = .false.,
/
&SYSTEM
ibrav = 11,
nosym = .true.
celldm(1) = 11.2679,
celldm(2) = 1.0,
celldm(3) = 1.0,
space_group = 74,
!nbnd = 100 ,
nat = 5,
ntyp = 4,
ecutwfc = 71 ,
ecutrho = 564 ,
use_all_frac = .true. ,
input_dft = 'pbe' ,
occupations = 'smearing' ,
degauss = 0.0002 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
!noncolin = .true.,
!lspinorb = .true.,
starting_magnetization(1) = 1,
starting_magnetization(2) = -1,
starting_magnetization(3) = 1,
starting_magnetization(4) = 0,
!tot_magnetization = -1,
/
&ELECTRONS
electron_maxstep = 100,
diagonalization = 'david' ,
diago_thr_init = 1.0e-5 ,
mixing_beta = 0.6,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'atomic' ,
upscale = 10D0 ,
bfgs_ndim = 1 ,
trust_radius_max = 0.8D0 ,
trust_radius_min = 1.D-3 ,
trust_radius_ini = 0.5D0 ,
w_1 = 0.01D0 ,
w_2 = 0.5D0
/
&CELL
cell_dynamics = 'bfgs' ,
press = 0.D0 ,
cell_factor = 4.0 ,
press_conv_thr = 0.5D0 ,
cell_dofree = 'z' ,
/
ATOMIC_SPECIES
Ni58.69000 Ni.pbe-n-kjpaw_psl.1.0.0.UPF
Fe1 55.85000 Fe.pbe-n-kjpaw_psl.1.0.0.UPF
Fe2 55.85000 Fe.pbe-n-kjpaw_psl.1.0.0.UPF
O16.0 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal_sg
Fe2000.5
Fe100.25000.125000
Ni0.250.250.75
O00.008450.73971
O0.235270.250000.50252
K_POINTS {automatic}
5 5 5 0 0 0
Best Regards,
Ricardo.
--
Ricardo Afonso
Student of Magnetism and Superconductivity Group
Federal University of Sao Carlos
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Re: [Pw_forum] error in scf total energy calculation
Dear Dhaval Its clear... your problem require more memory than you have. You have one of three options: 1) increase the memory 2) allocate swap space from hard disk or 3) simplify your problem or use lower memory options. Yasser Al Wahedi Assistant Professor Khalifa University of Science and Technology Get Outlook for Android From: Dhaval Satikunvar Sent: Wednesday, 30 August, 09:34 Subject: [Pw_forum] error in scf total energy calculation To: pw_forum@pwscf.org Hi, I am working on Quantum espresso -6.1 installed on linux ubuntu 16.04. However, on running the program for scf calculation, I am getting the following error on the terminal. "Operating system error: Cannot allocate memory Allocation would exceed memory limit". Please suggest me a possible way to troubleshoot. -- Dhaval Satikunvar Department of Physics, Sardar Patel University, VVN PIN: 388120 Phone: 09426279465 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
Thank you very much for this! The special something in my calculation is npsin = 1, when it is 2, prefix.hub files were written. Cheers Jia On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi wrote: > I was actually confusing the *.hub files (containing atomic wavefunctions) > with the "occup" file, containing occupancies of the Hubbard manifold. > Anyway: files *hub are written at the end of the run in normal conditions, > so there must be something special about your calculation > > Paolo > > On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen wrote: > >> Dear Paolo Giannozzi, >> >> I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, >> but didn't find prefix.hub files. Is writing prefix.hub files an option can >> be activated? Thank you very much? >> >> Cheers >> >> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi >> wrote: >> >>> It would help to know which version of the code you used. In recent QE >>> versions "prefix.hub" files have been moved inside the "prefix.save/" >>> directory. Maybe GIPAW is trying to read them from the old location and the >>> empty files you see are just the result of a fortran open of nonexistent >>> files >>> >>> Paolo >>> >>> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen wrote: >>> Dear All, I am not sure if this is a good place to ask this question, but since gipaw depends on QE, I might try my luck here. I am trying to do nmr calculation with gipaw based on DFT+U. The calculation ended on a error message of missing prefix.hub files. Pwscf actually created prefix.hub files with DFT+U, but those file are empty. I hope gipaw experts here can help me with this issue. Appreciate it. Cheers Jia Chen ___ 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 <+39%200432%20558216>, fax +39-0432-558222 >>> <+39%200432%20558222> >>> >>> >>> ___ >>> 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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > ___ > 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] 答复: Problem in ph.x (Wrong classes for C_3v)
This problem is almost invariably due to the use of single precision in the number of digits of the atomic positions (see 1/3 2/3 below). To continue the calculation you can disable the symmetry analysis of the modes by using search_sym=.FALSE. in the ph.x input, or increase the number of digits in the atomic positions. HTH, Andrea On Wed, 2017-08-30 at 09:24 +, LEUNG Clarence wrote: > Cu 0.666073d0 0.333142d0 0.5000204705d0 > Br 0.333927d0 0.666858d0 0.4999795295d0 > > -- Andrea Dal CorsoTel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalco...@sissa.it ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] 答复: Problem in ph.x (Wrong classes for C_3v)
Dear Pietro,
My scf input file
&CONTROL
calculation='relax',
outdir='~',
prefix='unit',
verbosity='low',
etot_conv_thr = 1.0D-10 ,
forc_conv_thr = 1.0D-8 ,
pseudo_dir='~' ,
nstep = 200 ,
wf_collect = .true. ,
/
&SYSTEM
ibrav=0,
celldm(1)=7.7093111752d0,
nat=2,
ntyp=2,
ecutwfc=40,
ecutrho=400,
input_dft='PBE',
/
&ELECTRONS
conv_thr=1d-10,
mixing_beta=0.7d0,
/
ATOMIC_SPECIES
Br 79.904000d0 br_pbe_v1.4.uspp.F.UPF
Cu 63.546000d0 Cu_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS {crystal}
Cu 0.666073d0 0.333142d0 0.5000204705d0
Br 0.333927d0 0.666858d0 0.4999795295d0
K_POINTS {automatic}
40 40 10 0 0 0
CELL_PARAMETERS {alat}
1.d0 0.d0 0.d0
-0.5000d0 0.866025293982d0 0.d0
0.d0 0.d0 6.128073175004d0
Because I make sure that there are no negative photon dispersion, I set very
high K-point and threshold.
thanks,
LIANG Xiongyi
发件人: pw_forum-boun...@pwscf.org 代表 Pietro Delugas
发送时间: 2017年8月30日 16:43:13
收件人: PWSCF Forum
主题: Re: [Pw_forum] Problem in ph.x (Wrong classes for C_3v)
Dear Liang
Maybe the problem comes from the crystal structure of your system. Could you
also send the input of your scf calculation?
Pietro
Il 30 ago 2017 7:51 AM, LEUNG Clarence ha scritto:
Dear QE users,
I want to use QE to calculate photon dispersion by ph.x, but I face with a
problem:
Error in routine divide_class (1):
Wrong classes for C_3v
and my ph.x input file
&INPUTPH
outdir='/home/MS70/Clarence/cubr/phonon',
verbosity='low',
prefix = 'unit' ,
tr2_ph = 1.0d-14 ,
ldisp = .true. ,
fildyn = '/home/MS70/Clarence/cubr/phonon/unit.dyn' ,
fildrho ='cubr.drho' ,
nq1 = 8 ,
nq2 = 8 ,
nq3 = 1 ,
/
Many thanks.
LIANG Xiongyi
City University of Hong Kong
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Re: [Pw_forum] Problem in ph.x (Wrong classes for C_3v)
Dear LiangMaybe the problem comes from the crystal structure of your system. Could you also send the input of your scf calculation?PietroIl 30 ago 2017 7:51 AM, LEUNG Clarence ha scritto: Dear QE users, I want to use QE to calculate photon dispersion by ph.x, but I face with a problem: Error in routine divide_class (1): Wrong classes for C_3v and my ph.x input file &INPUTPH outdir='/home/MS70/Clarence/cubr/phonon', verbosity='low', prefix = 'unit' , tr2_ph = 1.0d-14 , ldisp = .true. , fildyn = '/home/MS70/Clarence/cubr/phonon/unit.dyn' , fildrho ='cubr.drho' , nq1 = 8 , nq2 = 8 , nq3 = 1 , / Many thanks. LIANG Xiongyi City University of Hong Kong ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Band structure does not complement DOS
Dear QE user, I just completed the DOS and Bands calculations for the (100) surface of a half metallic material.The unrelaxed DOS shows the surface is half metallic while the unrelaxed band structure shows that it is a metal. However, the relaxed DOS and band structure of this surface reflects metallic property. I really do not understand why the unrelaxed DOS reflects half metallic and the bands structure does not complement the DOS. I will sincerely appreciate any comment to help my understanding. Thank you. Jolayemi Omamuyovwi RitaResearch StudentUniversity of BeninNigeria Sent from Yahoo Mail on Android___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files
I was actually confusing the *.hub files (containing atomic wavefunctions) with the "occup" file, containing occupancies of the Hubbard manifold. Anyway: files *hub are written at the end of the run in normal conditions, so there must be something special about your calculation Paolo On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen wrote: > Dear Paolo Giannozzi, > > I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, but > didn't find prefix.hub files. Is writing prefix.hub files an option can be > activated? Thank you very much? > > Cheers > > On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi > wrote: > >> It would help to know which version of the code you used. In recent QE >> versions "prefix.hub" files have been moved inside the "prefix.save/" >> directory. Maybe GIPAW is trying to read them from the old location and the >> empty files you see are just the result of a fortran open of nonexistent >> files >> >> Paolo >> >> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen wrote: >> >>> Dear All, >>> >>> I am not sure if this is a good place to ask this question, but since >>> gipaw depends on QE, I might try my luck here. I am trying to do nmr >>> calculation with gipaw based on DFT+U. The calculation ended on a error >>> message of missing prefix.hub files. Pwscf actually created prefix.hub >>> files with DFT+U, but those file are empty. I hope gipaw experts here can >>> help me with this issue. Appreciate it. >>> >>> Cheers >>> Jia Chen >>> >>> ___ >>> 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 <+39%200432%20558216>, fax +39-0432-558222 >> <+39%200432%20558222> >> >> >> ___ >> 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
