Re: [Pw_forum] [qe-gpu]
Dear Anubhav, make sure you clean properly before re-run configure and make make -f Makefile.gpu distclean ./configure ... make -f Makefile.gpu pw-gpu F On May 27, 2015, at 8:54 AM, kanub...@iitk.ac.in wrote: > Dear QE users > > I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04 > .Serial Configuration was successful, but when i run makefile, it gives me > the following error > > /usr/bin/ld: > /home/anubhav/Downloads/espresso-5.1.2/GPU/..//qe-magma/lib/libmagma.a(ztrevc3_mt.o): > undefined reference to symbol '__cxa_pure_virtual@@CXXABI_1.3' > //usr/lib/x86_64-linux-gnu/libstdc++.so.6: error adding symbols: DSO > missing from command line > collect2: error: ld returned 1 exit status > make[1]: *** [pw-gpu.x] Error 1 > make[1]: Leaving directory `/home/anubhav/Downloads/espresso-5.1.2/GPU/PW' > make: *** [pw-gpu] Error 2 > > As suggested in one the mail, i configured qe-gpu without magma.Then after > running make file, i am getting the following error > > ../Modules/libqemodgpu.a(cuda_init.o): In function `initcudaenv_': > tmpxft_384c_-3_cuda_init.cudafe1.cpp:(.text+0x8f0): undefined > reference to `magma_init' > ../Modules/libqemodgpu.a(cuda_init.o): In function `closecudaenv_': > tmpxft_384c_-3_cuda_init.cudafe1.cpp:(.text+0xa5a): undefined > reference to `magma_finalize' > libpwgpu.a(cdiaghg_gpu.o): In function `cdiaghg_gpu_': > /home/anubhav/Downloads/espresso-5.1.2/GPU/PW/cdiaghg_gpu.f90:146: > undefined reference to `magmaf_zhegvx_' > collect2: error: ld returned 1 exit status > make[1]: *** [pw-gpu.x] Error 1 > make[1]: Leaving directory `/home/anubhav/Downloads/espresso-5.1.2/GPU/PW' > make: *** [pw-gpu] Error 2 > Please someone help me out > > Anubhav Kumar > IITK > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Mr. Filippo SPIGA, M.Sc. http://fspiga.github.io ~ skype: filippo.spiga «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert * Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission." ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Problem with determination of U using linear response
Dear all,
I am using linear response to determine U for Fe. In my system, there are
two types of Fe atom, one in which the Fe is in an O octahedron and the
second in which it is in an O terahedron.
When I am plotting the occupation number of the Fe d as a function of
perturbation alpha (-0.2 .le. alpha .le 0.2), for the non interacting
electron system, I am not getting a linear plot for the whole range of
alpha while for the interacting one it remains linear.
For example when Fe is in the O octahedra, the response does not remain
linear for alpha is greater than 0.05 or less than -0.05. However, for the
interacting case, it remains linear for the whole regime (please refer to
the attached plot for Fe in O octahedra).
Further for this case for alpha=0, the occupation for the interacting and
non interacting ones are not exactly same. While for the non-interacting
one the occupation is 6.60012, it is 6.60162 for the interacting one.
Similarly for the tethedra, for alpha=-0.2, the non-interacting response
does not remain linear while for the interacting one it remains linear.
I was wondering whether one has faced similar situations and if so can
provide me some hints as to what might be the probable reason for the same?
Below is the input file I am using for the calculation:
for alpha in -0.20 -0.15 -0.10 -0.05 0.00 0.05 0.10 0.15 0.20
do
mkdir /scratch/pghosh/octfe/alpha$alpha
cd /scratch/pghosh/octfe/alpha$alpha
ethr=`grep ethr /home/pghosh/Ca2Fe2O5/octfe/scf.out | tail -1 | awk '{print
$3}'`
rm -rf Ca2Fe2O5-noU-vcrel-AFM.*
cp -r ../Ca2Fe2O5-noU-vcrel-AFM.* .
cat > scf-octFe.$alpha.in << EOF
&control
calculation = 'scf',
prefix = 'Ca2Fe2O5-noU-vcrel-AFM',
outdir = '/scratch/pghosh/octfe/alpha$alpha'
pseudo_dir = '/home/pghosh/pseudo'
/
&system
ibrav = 0,
celldm(1)=10.25176385
nat = 36,
ntyp = 5,
ecutwfc = 45
ecutrho = 320
nspin=2
starting_magnetization(2)=-1.0
starting_magnetization(3)=1.0
starting_magnetization(4)=-1.0
occupations='smearing'
degauss=0.001
smearing='gaussian'
lda_plus_u = .true.,
U_projection_type = 'atomic',
Hubbard_U(2) = 1.d-10
Hubbard_U(3) = 1.d-10
Hubbard_U(4) = 1.d-10
Hubbard_U(5) = 1.d-10
Hubbard_alpha(4) = $alpha
/
&electrons
mixing_beta = 0.3
conv_thr = 1.0d-8,
startingwfc = 'file',
startingpot = 'file',
diago_thr_init = $ethr
/
ATOMIC_SPECIES
Ca 87.62 Ca.pw91-nsp-van.UPF
Fe1 47.867 Fe.pw91-sp-van_ak.UPF
Fe2 47.867 Fe.pw91-sp-van_ak.UPF
Fe3 47.867 Fe.pw91-sp-van_ak.UPF
O 15.999 O.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Ca 0.479439516 0.108738866 0.023376810
Ca 0.979439516 0.391261134 0.476623190
Ca 0.520560484 0.608738866 0.976623190
Ca 0.020560484 0.891261134 0.523376810
Ca 0.520560484 0.891261134 0.976623190
Ca 0.020560484 0.608738866 0.523376810
Ca 0.479439516 0.391261134 0.023376810
Ca 0.979439516 0.108738866 0.476623190
Fe3 0.0 0.0 -0.0
Fe1 0.5 0.5 0.5
Fe1 0.0 0.5 -0.0
Fe1 0.5 -0.0 0.5
Fe2 0.948517158 0.25000 0.935170308
Fe2 0.448517158 0.25000 0.564829692
Fe2 0.051482842 0.75000 0.064829692
Fe2 0.551482842 0.75000 0.435170308
O0.262959232 0.985181682 0.237331409
O0.762959232 0.514818318 0.262668591
O0.737040768 0.485181682 0.762668591
O0.237040768 0.014818318 0.737331409
O0.737040768 0.014818318 0.762668591
O0.237040768 0.485181682 0.737331409
O0.262959232 0.514818318 0.237331409
O0.762959232 0.985181682 0.262668591
O0.027189198 0.140319152 0.069344138
O0.527189198 0.359680848 0.430655862
O0.972810802 0.640319152 0.930655862
O0.472810802 0.859680848 0.569344138
O0.972810802 0.859680848 0.930655862
O0.472810802 0.640319152 0.569344138
O0.027189198 0.359680848 0.069344138
O0.527189198 0.140319152 0.430655862
O0.586951586 0.25000 0.888451999
O0.086951586 0.25000 0.611548001
O0.413048414 0.75000 0.111548001
O0.913048414 0.75000 0.388451999
K_POINTS (automatic)
9 3 9 1 1 1
CELL_PARAMETERS (alat)
0.991167212 0.0 0.0
0.0 2.746908521 0.0
0.0 0.0 1.023657125
EOF
With regards,
Prasenjit
--
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India
Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] [*] Re: [qe-gpu]
Dear Filippo Thank you very much for your fast reply. I rerun configure and make after clean as you suggested.But now i am getting the following error rdiaghg.f90:78.22: END SUBROUTINE rdiaghg 1 Error: Expected label 'rdiaghg_compute' for END SUBROUTINE statement at (1) rdiaghg.f90:81: SUBROUTINE rdiaghg_compute( n, m, h, s, ldh, e, v ) 1 Error: Unclassifiable statement at (1) rdiaghg.f90:90.33: USE kinds,ONLY : DP 1 Error: Unexpected USE statement at (1) rdiaghg.f90:91.39: USE mp, ONLY : mp_bcast 1 Error: Unexpected USE statement at (1) rdiaghg.f90:92.66: USE mp_bands, ONLY : me_bgrp, root_bgrp, intra_bgrp_comm 1 Error: Unexpected USE statement at (1) rdiaghg.f90:94.15: IMPLICIT NONE 1 Error: Unexpected IMPLICIT NONE statement at (1) rdiaghg.f90:96.26: INTEGER, INTENT(IN) :: n, m, ldh 1 Error: Symbol 'n' at (1) already has basic type of INTEGER rdiaghg.f90:100.30: REAL(DP), INTENT(INOUT) :: h(ldh,n), s(ldh,n) 1 Error: Symbol 'h' at (1) already has basic type of REAL rdiaghg.f90:104.28: REAL(DP), INTENT(OUT) :: e(n) 1 Error: Symbol 'e' at (1) already has basic type of REAL rdiaghg.f90:106.28: REAL(DP), INTENT(OUT) :: v(ldh,m) 1 Error: Symbol 'v' at (1) already has basic type of REAL rdiaghg.f90:109.52: INTEGER :: i, j, lwork, nb, mm, info 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:111.33: REAL(DP) :: abstol 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:112.37: REAL(DP), PARAMETER :: one = 1_DP 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:113.38: REAL(DP), PARAMETER :: zero = 0_DP 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:114.45: INTEGER, ALLOCATABLE :: iwork(:), ifail(:) 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:115.54: REAL(DP), ALLOCATABLE :: work(:), sdiag(:), hdiag(:) 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:116.42: LOGICAL :: all_eigenvalues 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:117.33: INTEGER, EXTERNAL:: ILAENV 1 Error: Unexpected data declaration statement at (1) rdiaghg.f90:128.15: ALLOCATE( sdiag( n ) ) 1 Error: Allocate-object at (1) is neither a data pointer nor an allocatable varia ble rdiaghg.f90:130.25: sdiag(i) = s(i,i) 1 Error: Unexpected STATEMENT FUNCTION statement at (1) rdiaghg.f90:149.15: ALLOCATE( work( lwork ) ) 1 Error: Allocate-object at (1) is neither a data pointer nor an allocatable varia ble rdiaghg.f90:172.18: ALLOCATE( iwork( 5*n ) ) 1 Error: Allocate-object at (1) is neither a data pointer nor an allocatable varia ble rdiaghg.f90:173.18: ALLOCATE( ifail( n ) ) 1 Error: Allocate-object at (1) is neither a data pointer nor an allocatable varia ble rdiaghg.f90:177.18: ALLOCATE( hdiag( n ) ) 1 Error: Allocate-object at (1) is neither a data pointer nor an allocatable varia ble rdiaghg.f90:179.28: hdiag(i) = h(i,i) 1 Error: Unexpected STATEMENT FUNCTION statement at (1) Fatal Error: Error count reached limit of 25. make[1]: *** [rdiaghg.o] Error 1 make[1]: Leaving directory `/home/anubhav/Downloads/espresso-5.1.2/PW/src' make: *** [pw-lib] Error 2 Can you please help me out? > Dear Anubhav, > > make sure you clean properly before re-run configure and make > > make -f Makefile.gpu distclean > ./configure ... > make -f Makefile.gpu pw-gpu > > F > > On May 27, 2015, at 8:54 AM, kanub...@iitk.ac.in wrote: >> Dear QE users >> >> I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04 >> .Serial Configuration was successful, but when i run makefile, it gives >> me >> the following error >> >> /usr/bin/ld: >> /home/anubhav/Downloads/espresso-5.1.2/GPU/..//qe-magma/lib/libmagma.a(ztrevc3_mt.o): >> undefined reference to symbol '__cxa_pure_virtual@@CXXABI_1.3' >> //usr/lib/x86_64-linux-gnu/libstdc++.so.6: error adding symbols: DSO >> missing from command line >> collect2: error: ld returned 1 exi
[Pw_forum] Ghost_atoms
Hi all, I have a general question: Is it possible to use ghost atoms in a QE calculation? I want to calculate the magnetic shielding using GIPAW, but not just for the atoms in the structure, but for any position in space. Best Regards, Kai ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] subroutine error.f90? or error_handler.f90? for pw2abinit
hello I am trying to locate the right subroutine in order to compile pw2abinit The code seems to need an object file $espresso/flib/error.o, although version 5.1.2 of quantum-espresso does not seem to have it I did find an error_handler.f90 and error_handler.o (I have already compiled quantum-espresso) inside Modules is there anyone who could let me know the right error.o file, or else, where can I find it? thanks a lot Manuel Dr Manuel Pérez Jigato, Chargé de Recherche Luxembourg Institute of Science and Technology (LIST) Materials Research and Technology (MRT) 41 rue du Brill L-4422 BELVAUX Grand-Duché de Luxembourg Tel (+352) 47 02 61 - 584 Fax (+352) 47 02 64 e-mail manuel.pe...@list.lu___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Problem with determination of U using linear response
Dear Prasenjit,
I do not know the answer to your question (it probably depends on the
details of the DOS of your system) but the situation does not look tragic
to me.
I guess you can always expect a departure from linearity when the
perturbation grows bigger. typically I use values within -0.1 and 0.1.
Why the interacting response is more well behaved than the other? I am not
sure. maybe it's because the screenening lowers the effective magnitude of
the perturbation and so it's like you have been using a smaller alpha.
Hope this helps,
Matteo
On Wed, May 27, 2015 at 9:13 AM, Prasenjit Ghosh
wrote:
> Dear all,
>
> I am using linear response to determine U for Fe. In my system, there are
> two types of Fe atom, one in which the Fe is in an O octahedron and the
> second in which it is in an O terahedron.
> When I am plotting the occupation number of the Fe d as a function of
> perturbation alpha (-0.2 .le. alpha .le 0.2), for the non interacting
> electron system, I am not getting a linear plot for the whole range of
> alpha while for the interacting one it remains linear.
> For example when Fe is in the O octahedra, the response does not remain
> linear for alpha is greater than 0.05 or less than -0.05. However, for the
> interacting case, it remains linear for the whole regime (please refer to
> the attached plot for Fe in O octahedra).
> Further for this case for alpha=0, the occupation for the interacting and
> non interacting ones are not exactly same. While for the non-interacting
> one the occupation is 6.60012, it is 6.60162 for the interacting one.
>
> Similarly for the tethedra, for alpha=-0.2, the non-interacting response
> does not remain linear while for the interacting one it remains linear.
>
> I was wondering whether one has faced similar situations and if so can
> provide me some hints as to what might be the probable reason for the same?
>
> Below is the input file I am using for the calculation:
>
> for alpha in -0.20 -0.15 -0.10 -0.05 0.00 0.05 0.10 0.15 0.20
>
> do
>
> mkdir /scratch/pghosh/octfe/alpha$alpha
>
> cd /scratch/pghosh/octfe/alpha$alpha
>
> ethr=`grep ethr /home/pghosh/Ca2Fe2O5/octfe/scf.out | tail -1 | awk
> '{print $3}'`
>
> rm -rf Ca2Fe2O5-noU-vcrel-AFM.*
>
> cp -r ../Ca2Fe2O5-noU-vcrel-AFM.* .
>
> cat > scf-octFe.$alpha.in << EOF
> &control
> calculation = 'scf',
> prefix = 'Ca2Fe2O5-noU-vcrel-AFM',
> outdir = '/scratch/pghosh/octfe/alpha$alpha'
> pseudo_dir = '/home/pghosh/pseudo'
> /
> &system
> ibrav = 0,
> celldm(1)=10.25176385
> nat = 36,
> ntyp = 5,
> ecutwfc = 45
> ecutrho = 320
> nspin=2
> starting_magnetization(2)=-1.0
> starting_magnetization(3)=1.0
> starting_magnetization(4)=-1.0
> occupations='smearing'
> degauss=0.001
> smearing='gaussian'
> lda_plus_u = .true.,
> U_projection_type = 'atomic',
> Hubbard_U(2) = 1.d-10
> Hubbard_U(3) = 1.d-10
> Hubbard_U(4) = 1.d-10
> Hubbard_U(5) = 1.d-10
> Hubbard_alpha(4) = $alpha
> /
> &electrons
> mixing_beta = 0.3
> conv_thr = 1.0d-8,
> startingwfc = 'file',
> startingpot = 'file',
> diago_thr_init = $ethr
> /
>
> ATOMIC_SPECIES
> Ca 87.62 Ca.pw91-nsp-van.UPF
> Fe1 47.867 Fe.pw91-sp-van_ak.UPF
> Fe2 47.867 Fe.pw91-sp-van_ak.UPF
> Fe3 47.867 Fe.pw91-sp-van_ak.UPF
> O 15.999 O.pw91-van_ak.UPF
> ATOMIC_POSITIONS (crystal)
> Ca 0.479439516 0.108738866 0.023376810
> Ca 0.979439516 0.391261134 0.476623190
> Ca 0.520560484 0.608738866 0.976623190
> Ca 0.020560484 0.891261134 0.523376810
> Ca 0.520560484 0.891261134 0.976623190
> Ca 0.020560484 0.608738866 0.523376810
> Ca 0.479439516 0.391261134 0.023376810
> Ca 0.979439516 0.108738866 0.476623190
> Fe3 0.0 0.0 -0.0
> Fe1 0.5 0.5 0.5
> Fe1 0.0 0.5 -0.0
> Fe1 0.5 -0.0 0.5
> Fe2 0.948517158 0.25000 0.935170308
> Fe2 0.448517158 0.25000 0.564829692
> Fe2 0.051482842 0.75000 0.064829692
> Fe2 0.551482842 0.75000 0.435170308
> O0.262959232 0.985181682 0.237331409
> O0.762959232 0.514818318 0.262668591
> O0.737040768 0.485181682 0.762668591
> O0.237040768 0.014818318 0.737331409
> O0.737040768 0.014818318 0.762668591
> O0.237040768 0.485181682 0.737331409
> O0.262959232 0.514818318 0.237331409
> O0.762959232 0.985181682 0.262668591
> O0.027189198 0.140319152 0.069344138
> O0.527189198 0.359680848 0.430655862
> O0.972810802 0.640319152 0.930655862
> O0.472810802 0.859680848 0.569344138
> O0.972810802 0.859680848 0.930655862
> O0.472810802 0.640319152 0.569344138
> O0.027189198 0.359680848 0.069344138
> O0.527
Re: [Pw_forum] Ghost_atoms
On 27/05/2015 10:16, kai.tre...@chemie.tu-dresden.de wrote: > Hi all, > > I have a general question: Is it possible to use ghost atoms in a QE > calculation? > I want to calculate the magnetic shielding using GIPAW, but not just for > the atoms in the structure, but for any position in space. > > Best Regards, > Kai Hi Kay, not sure - I presume that if you use e.g. a coulombic hydrogen http://www.quantum-espresso.org/wp-content/uploads/upf_files/H.coulomb-ae.UPF but put a valence charge of zero in the pp_header, and check that pwscf does not add electrons (or you set the number of electrons yourself) you might end up with what you want. Try to see what happens if you add this ghost - does something change in the calculation? Not sure about the GIPAW part, though. nicola > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Problem with determination of U using linear response
Dear Matteo, Thanks for the clarification. > > I do not know the answer to your question (it probably depends on the > details of the DOS of your system) but the situation does not look tragic > to me. > I agree with you that the situation does not look tragic. What should one look for in the DOS? Also how seriously should one take the difference between 6.60012 and 6.60162 (these are occupations at alpha=0.0 and ideally should be zero. Also a general question..if one wants to determine the magnetic ground state of a system, then how sensitive is the value of U to the magnetic structure? What is the correct approach and/or practical to determine U in this case? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] subroutine error.f90? or error_handler.f90? for pw2abinit
Modules/error_handler.f90 should be the right place Paolo On Wed, May 27, 2015 at 1:58 PM, Manuel Pérez Jigato wrote: > hello > > I am trying to locate the right subroutine in order to compile pw2abinit > The code seems to need an object file $espresso/flib/error.o, although > version 5.1.2 of quantum-espresso does not seem to have it > > I did find an error_handler.f90 and error_handler.o (I have already > compiled quantum-espresso) > inside Modules > > is there anyone who could let me know the right error.o file, or else, > where can I find it? > > thanks a lot > > Manuel > > Dr Manuel Pérez Jigato, Chargé de Recherche > Luxembourg Institute of Science and Technology (LIST) > Materials Research and Technology (MRT) > 41 rue du Brill > L-4422 BELVAUX > Grand-Duché de Luxembourg > Tel (+352) 47 02 61 - 584 > Fax (+352) 47 02 64 > e-mail manuel.pe...@list.lu > > ___ > 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] subroutine error.f90? or error_handler.f90? for pw2abinit
thanks a lot Paolo I have tried to compile pw2abinit with the -I option (gfortran) pointing to the Modules/error_handler.o, and I get all sorts of fortran errors, "undefined reference to .." many things Manuel Dr Manuel Pérez Jigato, Chargé de Recherche Luxembourg Institute of Science and Technology (LIST) Materials Research and Technology (MRT) 41 rue du Brill L-4422 BELVAUX Grand-Duché de Luxembourg Tel (+352) 47 02 61 - 584 Fax (+352) 47 02 64 e-mail manuel.pe...@list.lu From: Paolo Giannozzi To: PWSCF Forum , Date: 27/05/2015 15:41 Subject:Re: [Pw_forum] subroutine error.f90? or error_handler.f90? for pw2abinit Sent by:pw_forum-boun...@pwscf.org Modules/error_handler.f90 should be the right place Paolo On Wed, May 27, 2015 at 1:58 PM, Manuel Pérez Jigato wrote: hello I am trying to locate the right subroutine in order to compile pw2abinit The code seems to need an object file $espresso/flib/error.o, although version 5.1.2 of quantum-espresso does not seem to have it I did find an error_handler.f90 and error_handler.o (I have already compiled quantum-espresso) inside Modules is there anyone who could let me know the right error.o file, or else, where can I find it? thanks a lot Manuel Dr Manuel Pérez Jigato, Chargé de Recherche Luxembourg Institute of Science and Technology (LIST) Materials Research and Technology (MRT) 41 rue du Brill L-4422 BELVAUX Grand-Duché de Luxembourg Tel (+352) 47 02 61 - 584 Fax (+352) 47 02 64 e-mail manuel.pe...@list.lu ___ 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/mailman/listinfo/pw_forum
[Pw_forum] Version differences (4.2.1 to 5.1.2)
Hello all, I'm a beginning user of Quantum Espresso (version 5.1.2) and I'm currently studying cubic KNbO3. To that end, I've been running self-consistent plane-wave calculations and I've been trying to compare them with some of the work of my predecessor who ran these same kinds of calculations (on QE version 4.2.1). However, using the same input file and pseudo potentials I find differences in the total energy reported. The differences are on the order of about 1 Rydberg. My predecessor compiled the parallel version of QE whereas I have been running the serial version. I was wondering if differences of this magnitude are to be expected (perhaps due to some difference between the versions and/or serial vs. parallel execution) or if they signal something might be wrong with my calculations. If any one might have ideas about how these differences arise or other calculations I might be able to do to pin down what might be going on I would be very grateful to hear them. Thank you in advance for any help. Best regards, Eric Suter University of Georgia Physics department ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Version differences (4.2.1 to 5.1.2)
On Wed, May 27, 2015 at 11:08 PM, Eric Glen Suter wrote: I've been trying to compare them with some of the work of my predecessor > who ran these same kinds of calculations (on QE version 4.2.1). However, > using the same input file and pseudo potentials I find differences in the > total energy reported. The differences are on the order of about 1 Rydberg. > My predecessor compiled the parallel version of QE whereas I have been > running the serial version. I was wondering if differences of this > magnitude are to be expected > no > if they signal something might be wrong with my calculations. > > either the two calculations aren't the same, or one of the two is wrong > If any one might have ideas about how these differences arise > make a "diff" between the two outputs Paolo ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
