[Pw_forum] U calculation error

Peng Chen pchen at ion.chem.utk.edu
Mon Jul 30 22:11:17 CEST 2012


Dear Dr. Matteo,

I did scf convergence test with ecutwfc, ecutrho, degauss, and kpoints. The
energy is converged. The system is supposed to be an insulator. LSDA
calculation gave a result very close to the metal which is the reason I
need LSDA+U. And it looks more difficult to obtain U than I thought.

On Mon, Jul 30, 2012 at 10:20 AM, Matteo Cococcioni <matteo at umn.edu> wrote:

> Dear Peng,
>
> On Sun, Jul 29, 2012 at 8:52 PM, Peng Chen <pchen at ion.chem.utk.edu> wrote:
> > Dear Dr. Matteo,
> >
> >  Do you mean to increase the size of vectors in the pos file?
> > 5.6087 10.79 0.0
> > 5.6087 -10.79 0.0
> > 0.0 0.0   15.570873
> >
>
>
> no, I meant to increase the dimension of the matrices in the code r.x.
>
>
> > I still can not obtain linear behavior of dn0.1.da.1.dat which should
> > related with scf and perturbation calculations. What's your suggestions
> on
> > this part?
> >
> > File dn0.1.da.1.dat:
> >
> >  -0.15   8.63607
> >   -0.07   8.59247
> >   0.0   8.56719
> >   0.07   8.52053
> >   0.15   8.46247
> >
>
>
> I'm not sure what to suggest. are you sure the first iteration was
> sufficiently converged? is your system a metal to start with?
>
> Matteo
>
>
>
> >
> >
> > On Sun, Jul 29, 2012 at 9:11 PM, Matteo Cococcioni <matteo at umn.edu>
> wrote:
> >>
> >> Dear Peng,
> >>
> >> I'm not sure what the problem could be. sounds like a problem with the
> >> memory of your computer.
> >> I don't know what the line you report below is supposed to mean. NaN
> >> usually comes out when the code tries to divide something by 0, or
> >> things like that. try to track it in the source of the code and make
> >> it print the quantities it uses to compute that output entry.
> >> Have you tried to increase the max size of the matrices, or to
> >> increase the threshold values within which the code assumes two
> >> distances to be the same?
> >>
> >> Matteo
> >>
> >>
> >>
> >> On Sun, Jul 29, 2012 at 3:01 PM, Peng Chen <pchen at ion.chem.utk.edu>
> wrote:
> >> > Dear Dr. Matteo,
> >> >
> >> > Yes,  I ran the LSDA+U example successfully, the only difference is
> that
> >> > the
> >> > U of Ni converged to 6.0 not 5.0.
> >> >
> >> > For my calculation, if I use n1=n2=n3=2, the result is
> >> > 208 NaN 6.899999999999315E-003 2.066666666665403E-003.
> >> > If n1=n2=n3=3, the size of Umat.out will continue to increase > 2G.
> And
> >> > I
> >> > have to stop it before the space is used up.
> >> >
> >> > The  potential and wfcs are saved and I used ecutwfc=100 to make the
> scf
> >> > energy converged to 0.001Ry. I can decrease it if that will help to
> get
> >> > correct U.
> >> >
> >> > On Sun, Jul 29, 2012 at 1:17 PM, Matteo Cococcioni <matteo at umn.edu>
> >> > wrote:
> >> >>
> >> >> Dear Peng,
> >> >>
> >> >> I advise you to run the example available from the QE webpage and try
> >> >> to reproduce the same results.
> >> >>
> >> >> On Sun, Jul 29, 2012 at 12:00 PM, Peng Chen <pchen at ion.chem.utk.edu>
> >> >> wrote:
> >> >> > Dear Dr. Matteo,
> >> >> >
> >> >> > I compiled the code with the parameters in make.sys. The n1=n2=n3=1
> >> >> > case
> >> >> > is
> >> >> > done without error, but the results for Ni and O are negative which
> >> >> > should
> >> >> > not be correct.
> >> >>
> >> >>
> >> >> ok then maybe you can try to increase them one per time and see at
> >> >> what level the code stops with error?
> >> >>
> >> >>
> >> >> > 26 -14.8678837915617 7.56505581785392 -0.681000339374195
> >> >> > I plot dn.1.da.1.dat and dn0.1.da.1.dat, the data in dn0.1.da.1.dat
> >> >> > are
> >> >> > not
> >> >> > linear.
> >> >>
> >> >>
> >> >> this is not related to the error message of r.x but is not right. if
> >> >> you want reliable results you have to get these plots linear.
> >> >>
> >> >>
> >> >>
> >> >> The scf calculation is converged to 0.001 Ry. So I am not sure what
> >> >> > can cause the problem.
> >> >>
> >> >>
> >> >> yes probably this is not enough. the inputs look fine (I haven't
> >> >> looked inside the response matrix) but you have to make sure the scf
> >> >> potential and wfc are saved after the unperturbed scf run and every
> >> >> perturbed calculation starts from them.
> >> >> do you really need 100 Ry cut off with US PP?
> >> >>
> >> >> Matteo
> >> >>
> >> >>
> >> >> >
> >> >> > I've attached the Umat_afm.1.out which may contain some useful
> >> >> > information
> >> >> > for you. I also put below the input for scf and perturbation on Ni
> >> >> > (alpha=-0.15,-0.07,0.0,0.07,0.15). Same calculations are done for V
> >> >> > and
> >> >> > O as
> >> >> > well with perturbed V or O atom translated to the origin of the
> unit
> >> >> > cell.
> >> >> >
> >> >> >
> >> >> > scf calculation input:
> >> >> >
> >> >> > &control
> >> >> >     calculation='scf'
> >> >> >     restart_mode='from_scratch',
> >> >> >     prefix='nvoprim.afm.ucalc.Ni',
> >> >> >     pseudo_dir = '/home/pchen/espresso-5.0/pseudo/',
> >> >> >     outdir='/data/pchen/qe/'
> >> >> >     wf_collect=.TRUE.
> >> >> >  /
> >> >> >  &system
> >> >> >     ibrav=0, celldm(1)=11.19096,
> >> >> >      nat=26, ntyp=6,
> >> >> >   nspin = 2,  starting_magnetization(1)=0.6,
> >> >> >     starting_magnetization(2)=-0.6, starting_magnetization(3)=0.5,
> >> >> >  starting_magnetization(4)=-0.5,
> >> >> >  ecutwfc = 100, ecutrho = 800,
> >> >> >  occupations ='smearing',
> >> >> >     smearing ='mv',
> >> >> >     degauss = 0.005,nbnd=135
> >> >> >   lda_plus_u = .true.
> >> >> >     Hubbard_U(1)= 1.d-20
> >> >> >     Hubbard_U(2)= 1.d-20
> >> >> >  Hubbard_U(3)= 1.d-20
> >> >> >  Hubbard_U(4)= 1.d-20
> >> >> >  Hubbard_U(5)= 1.d-20
> >> >> >  Hubbard_U(6)= 1.d-20
> >> >> >  /
> >> >> >  &electrons
> >> >> >     conv_thr = 1.0e-7
> >> >> >     mixing_beta = 0.3
> >> >> >  /
> >> >> > CELL_PARAMETERS
> >> >> > 0.5 0.96015 0
> >> >> > 0.5 -0.96015 0
> >> >> > 0 0   1.38889
> >> >> > ATOMIC_SPECIES
> >> >> >  Ni1 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  Ni2 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  Ni3 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  Ni4 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  V 50.9415 V.pz-spn-rrkjus.UPF
> >> >> >  O  15.9994  O.pz-n-rrkjus.UPF
> >> >> > ATOMIC_POSITIONS crystal
> >> >> > Ni1      0.000000000   0.000000000   0.000000000
> >> >> > Ni2      0.500000000   0.500000000   0.500000000
> >> >> > Ni3      0.122863290   0.378190177   0.749934361
> >> >> > Ni3      0.877136710   0.621809823   0.250065639
> >> >> > Ni4      0.377137388   0.121809201   0.249932658
> >> >> > Ni4      0.622862612   0.878190799   0.750067342
> >> >> > V        0.373618754   0.623612138   0.115867980
> >> >> > V        0.126381501   0.876388862   0.615868582
> >> >> > V        0.626381246   0.376387862   0.884132020
> >> >> > V        0.873618499   0.123611138   0.384131418
> >> >> > O        0.241839036   0.756304999   0.223613779
> >> >> > O        0.258160617   0.743693910   0.723611944
> >> >> > O        0.758160964   0.243695001   0.776386221
> >> >> > O        0.741839383   0.256306090   0.276388056
> >> >> > O       -0.000998332   1.000227439   0.243205274
> >> >> > O        0.500997862   0.499772508   0.743208489
> >> >> > O        1.000998332  -0.000227439   0.756794726
> >> >> > O        0.499002138   0.500227492   0.256791511
> >> >> > O        0.381099639   0.150692971   0.006796703
> >> >> > O        0.118898786   0.349304325   0.506798051
> >> >> > O        0.149581603   0.378555571   0.991989919
> >> >> > O        0.350419534   0.121445697   0.491991443
> >> >> > O        0.618900361   0.849307029   0.993205297
> >> >> > O        0.881101214   0.650695675   0.493203949
> >> >> > O        0.850418397   0.621444429   0.008012081
> >> >> > O        0.649580466   0.878554303   0.508010557
> >> >> >
> >> >> > K_POINTS (automatic)
> >> >> >  5 5 5 1 1 1
> >> >> >
> >> >> > Perturbation on Ni with alpha=0.15 input:
> >> >> >
> >> >> > &control
> >> >> >     calculation='scf'
> >> >> >     restart_mode='from_scratch',
> >> >> >     prefix='nvoprim.afm.ucalc.Ni',
> >> >> >     pseudo_dir = '/home/pchen/espresso-5.0/pseudo/',
> >> >> >     outdir='/data/pchen/qe/'
> >> >> >    wf_collect=.TRUE.
> >> >> >  /
> >> >> >  &system
> >> >> >     ibrav=0, celldm(1)=11.19096,
> >> >> >      nat=26, ntyp=6,
> >> >> >   nspin = 2,  starting_magnetization(1)=0.6,
> >> >> >     starting_magnetization(2)=-0.6, starting_magnetization(3)=0.5,
> >> >> >  starting_magnetization(4)=-0.5,
> >> >> >  ecutwfc = 100, ecutrho = 800,
> >> >> >  occupations ='smearing',
> >> >> >     smearing ='mv',
> >> >> >     degauss = 0.005,nbnd=135
> >> >> >   lda_plus_u = .true.
> >> >> >     Hubbard_U(1)= 1.d-20
> >> >> >     Hubbard_U(2)= 1.d-20
> >> >> >     Hubbard_U(3)= 1.d-20
> >> >> > Hubbard_U(4)= 1.d-20
> >> >> > Hubbard_U(5)= 1.d-20
> >> >> > Hubbard_U(6)= 1.d-20
> >> >> >
> >> >> >     Hubbard_alpha(1)= 0.15
> >> >> >  /
> >> >> >  &electrons
> >> >> >     conv_thr = 1.0e-7
> >> >> >     mixing_beta = 0.3
> >> >> >   startingpot='file'
> >> >> >  startingwfc='file'
> >> >> >  diago_thr_init=5.09E-11,
> >> >> >  /
> >> >> > CELL_PARAMETERS
> >> >> > 0.5 0.96015 0
> >> >> > 0.5 -0.96015 0
> >> >> > 0 0   1.38889
> >> >> > ATOMIC_SPECIES
> >> >> >  Ni1 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  Ni2 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  Ni3 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  Ni4 58.6934 Ni.pz-n-rrkjus.UPF
> >> >> >  V 50.9415 V.pz-spn-rrkjus.UPF
> >> >> >  O  15.9994  O.pz-n-rrkjus.UPF
> >> >> > ATOMIC_POSITIONS crystal
> >> >> > Ni1      0.000000000   0.000000000   0.000000000
> >> >> > Ni2      0.500000000   0.500000000   0.500000000
> >> >> > Ni3      0.122863290   0.378190177   0.749934361
> >> >> > Ni3      0.877136710   0.621809823   0.250065639
> >> >> > Ni4      0.377137388   0.121809201   0.249932658
> >> >> > Ni4      0.622862612   0.878190799   0.750067342
> >> >> > V        0.373618754   0.623612138   0.115867980
> >> >> > V        0.126381501   0.876388862   0.615868582
> >> >> > V        0.626381246   0.376387862   0.884132020
> >> >> > V        0.873618499   0.123611138   0.384131418
> >> >> > O        0.241839036   0.756304999   0.223613779
> >> >> > O        0.258160617   0.743693910   0.723611944
> >> >> > O        0.758160964   0.243695001   0.776386221
> >> >> > O        0.741839383   0.256306090   0.276388056
> >> >> > O       -0.000998332   1.000227439   0.243205274
> >> >> > O        0.500997862   0.499772508   0.743208489
> >> >> > O        1.000998332  -0.000227439   0.756794726
> >> >> > O        0.499002138   0.500227492   0.256791511
> >> >> > O        0.381099639   0.150692971   0.006796703
> >> >> > O        0.118898786   0.349304325   0.506798051
> >> >> > O        0.149581603   0.378555571   0.991989919
> >> >> > O        0.350419534   0.121445697   0.491991443
> >> >> > O        0.618900361   0.849307029   0.993205297
> >> >> > O        0.881101214   0.650695675   0.493203949
> >> >> > O        0.850418397   0.621444429   0.008012081
> >> >> > O        0.649580466   0.878554303   0.508010557
> >> >> >
> >> >> > K_POINTS (automatic)
> >> >> >  5 5 5 1 1 1
> >> >> >
> >> >> >
> >> >> >
> >> >> > On Sun, Jul 29, 2012 at 11:27 AM, Matteo Cococcioni <
> matteo at umn.edu>
> >> >> > wrote:
> >> >> >>
> >> >> >> Dear Peng,
> >> >> >>
> >> >> >> I'm not very expert of compiling codes. You have to make sure that
> >> >> >> all
> >> >> >> the libraries are linked correctly for the code to work. I assume
> >> >> >> you
> >> >> >> have QE installed on the same computer. You could give a look in
> the
> >> >> >> make.sys to check what is the correct way to link them. If
> >> >> >> everything
> >> >> >> is consistent, then you have to find out where the code is
> failing.
> >> >> >> have you tried to run with n1 = n2 = n3 = 1? what did you get?
> >> >> >>
> >> >> >> Matteo
> >> >> >>
> >> >> >>
> >> >> >>
> >> >> >> On Sat, Jul 28, 2012 at 9:10 PM, Peng Chen <
> pchen at ion.chem.utk.edu>
> >> >> >> wrote:
> >> >> >> > Dear Dr. Matteo,
> >> >> >> >
> >> >> >> > I used command listed below to compile resp_mat.f90. No error in
> >> >> >> > compiling.
> >> >> >> > I am not sure if I did right in choosing the libs.
> >> >> >> > ifort  -o r.x resp_mat.f90
> >> >> >> > -L"/data/apps/intel/11.1.072/mkl/lib/em64t"
> >> >> >> > -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_mc3  -lmkl_sequential
> >> >> >> > -lmkl_core
> >> >> >> >
> >> >> >> > The libs in mkl are shown below:
> >> >> >> > libmkl_avx.so                   libmkl_intel_sp2dp.so
> >> >> >> > libmkl_blacs_ilp64.a            libmkl_intel_thread.a
> >> >> >> > libmkl_blacs_intelmpi_ilp64.a   libmkl_intel_thread.so
> >> >> >> > libmkl_blacs_intelmpi_ilp64.so  libmkl_lapack95_ilp64.a
> >> >> >> > libmkl_blacs_intelmpi_lp64.a    libmkl_lapack95_lp64.a
> >> >> >> > libmkl_blacs_intelmpi_lp64.so   libmkl_lapack.so
> >> >> >> > libmkl_blacs_lp64.a             libmkl_mc3.so
> >> >> >> > libmkl_blacs_openmpi_ilp64.a    libmkl_mc.so
> >> >> >> > libmkl_blacs_openmpi_lp64.a     libmkl_p4n.so
> >> >> >> > libmkl_blacs_sgimpt_ilp64.a     libmkl_pgi_thread.a
> >> >> >> > libmkl_blacs_sgimpt_lp64.a      libmkl_pgi_thread.so
> >> >> >> > libmkl_blas95_ilp64.a           libmkl_scalapack_ilp64.a
> >> >> >> > libmkl_blas95_lp64.a            libmkl_scalapack_ilp64.so
> >> >> >> > libmkl_cdft_core.a              libmkl_scalapack_lp64.a
> >> >> >> > libmkl_core.a                   libmkl_scalapack_lp64.so
> >> >> >> > libmkl_core.so                  libmkl_sequential.a
> >> >> >> > libmkl_def.so                   libmkl_sequential.so
> >> >> >> > libmkl_gf_ilp64.a               libmkl_solver_ilp64.a
> >> >> >> > libmkl_gf_ilp64.so              libmkl_solver_ilp64_sequential.a
> >> >> >> > libmkl_gf_lp64.a                libmkl_solver_lp64.a
> >> >> >> > libmkl_gf_lp64.so               libmkl_solver_lp64_sequential.a
> >> >> >> > libmkl_gnu_thread.a             libmkl_vml_avx.so
> >> >> >> > libmkl_gnu_thread.so            libmkl_vml_def.so
> >> >> >> > libmkl_intel_ilp64.a            libmkl_vml_mc2.so
> >> >> >> > libmkl_intel_ilp64.so           libmkl_vml_mc3.so
> >> >> >> > libmkl_intel_lp64.a             libmkl_vml_mc.so
> >> >> >> > libmkl_intel_lp64.so            libmkl_vml_p4n.so
> >> >> >> > libmkl_intel_sp2dp.a            locale
> >> >> >> >
> >> >> >> >
> >> >> >> > Some errors in output:
> >> >> >> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >> >> >> > Image              PC                Routine            Line
> >> >> >> > Source
> >> >> >> > r.x                0000000000445659  Unknown
> Unknown
> >> >> >> > Unknown
> >> >> >> > r.x                000000000040A363  Unknown
> Unknown
> >> >> >> > Unknown
> >> >> >> > r.x                000000000040338C  Unknown
> Unknown
> >> >> >> > Unknown
> >> >> >> > libc.so.6          00002B85B9495994  Unknown
> Unknown
> >> >> >> > Unknown
> >> >> >> > r.x                0000000000403289  Unknown
> Unknown
> >> >> >> > Unknown
> >> >> >> >
> >> >> >> >
> >> >> >> > On Sat, Jul 28, 2012 at 10:38 AM, Matteo Cococcioni
> >> >> >> > <matteo at umn.edu>
> >> >> >> > wrote:
> >> >> >> >>
> >> >> >> >> Dear Peng,
> >> >> >> >>
> >> >> >> >> nothing looks wrong in your input. have you tried with n1, n2,
> n3
> >> >> >> >> all
> >> >> >> >> equal to 1? are you sure you compiled correctly?
> >> >> >> >>
> >> >> >> >> Matteo
> >> >> >> >>
> >> >> >> >>
> >> >> >> >>
> >> >> >> >> On Fri, Jul 27, 2012 at 11:46 PM, Peng Chen
> >> >> >> >> <pchen at ion.chem.utk.edu>
> >> >> >> >> wrote:
> >> >> >> >> > Dear Dr. Matteo,
> >> >> >> >> >
> >> >> >> >> > The primitive cell has 26 atoms with 3 different types. The
> pos
> >> >> >> >> > and
> >> >> >> >> > resp_mat.in files are shown below:
> >> >> >> >> >
> >> >> >> >> > 5.6087 10.79 0.0
> >> >> >> >> > 5.6087 -10.79 0.0
> >> >> >> >> > 0.0 0.0   15.570873
> >> >> >> >> > 0       0       0       1
> >> >> >> >> > 0.5     0.5     0.5     -1
> >> >> >> >> > 0.12286329      0.378190177     0.749934361     1
> >> >> >> >> > 0.87713671      0.621809823     0.250065639     1
> >> >> >> >> > 0.377137388     0.121809201     0.249932658     -1
> >> >> >> >> > 0.622862612     0.878190799     0.750067342     -1
> >> >> >> >> > 0.373618754     0.623612138     0.11586798      0
> >> >> >> >> > 0.126381501     0.876388862     0.615868582     0
> >> >> >> >> > 0.626381246     0.376387862     0.88413202      0
> >> >> >> >> > 0.873618499     0.123611138     0.384131418     0
> >> >> >> >> > 0.241839036     0.756304999     0.223613779     0
> >> >> >> >> > 0.258160617     0.74369391      0.723611944     0
> >> >> >> >> > 0.758160964     0.243695001     0.776386221     0
> >> >> >> >> > 0.741839383     0.25630609      0.276388056     0
> >> >> >> >> > -0.000998332    1.000227439     0.243205274     0
> >> >> >> >> > 0.500997862     0.499772508     0.743208489     0
> >> >> >> >> > 1.000998332     -0.000227439    0.756794726     0
> >> >> >> >> > 0.499002138     0.500227492     0.256791511     0
> >> >> >> >> > 0.381099639     0.150692971     0.006796703     0
> >> >> >> >> > 0.118898786     0.349304325     0.506798051     0
> >> >> >> >> > 0.149581603     0.378555571     0.991989919     0
> >> >> >> >> > 0.350419534     0.121445697     0.491991443     0
> >> >> >> >> > 0.618900361     0.849307029     0.993205297     0
> >> >> >> >> > 0.881101214     0.650695675     0.493203949     0
> >> >> >> >> > 0.850418397     0.621444429     0.008012081     0
> >> >> >> >> > 0.649580466     0.878554303     0.508010557     0
> >> >> >> >> >
> >> >> >> >> > resp_mat.in :
> >> >> >> >> >  &input_mat
> >> >> >> >> >    ntyp = 3
> >> >> >> >> >    na(1) = 6
> >> >> >> >> >    na(2) = 4
> >> >> >> >> >    na(3) = 16
> >> >> >> >> >    nalfa = 5
> >> >> >> >> >    magn=.true.
> >> >> >> >> >    filepos = 'pos'
> >> >> >> >> >    back = 'no'
> >> >> >> >> >    filednda = 'file_afm'
> >> >> >> >> >    n1 = 2
> >> >> >> >> >    n2 = 2
> >> >> >> >> >    n3 = 2
> >> >> >> >> >  &end
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> > On Fri, Jul 27, 2012 at 3:02 PM, Matteo Cococcioni
> >> >> >> >> > <matteo at umn.edu>
> >> >> >> >> > wrote:
> >> >> >> >> >>
> >> >> >> >> >> Dear Peng,
> >> >> >> >> >>
> >> >> >> >> >> can you provide info about your system? maybe it is larger
> >> >> >> >> >> than
> >> >> >> >> >> the
> >> >> >> >> >> maximum size allowed by r.x?
> >> >> >> >> >>
> >> >> >> >> >> Matteo
> >> >> >> >> >>
> >> >> >> >> >> On Fri, Jul 27, 2012 at 12:41 PM, Peng Chen
> >> >> >> >> >> <pchen at ion.chem.utk.edu>
> >> >> >> >> >> wrote:
> >> >> >> >> >> > Dear All,
> >> >> >> >> >> >
> >> >> >> >> >> > There are some errors when I run r.x to calculate the U. I
> >> >> >> >> >> > used
> >> >> >> >> >> > Espresso-5.0
> >> >> >> >> >> > and follow the steps in LSDA+U example. I am not sure what
> >> >> >> >> >> > could
> >> >> >> >> >> > be
> >> >> >> >> >> > wrong.
> >> >> >> >> >> > And if you need other input/output, please let me know.
> >> >> >> >> >> >
> >> >> >> >> >> > Image              PC        Routine            Line
> >> >> >> >> >> > Source
> >> >> >> >> >> > r.x                0822DACC  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0822C265  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                082071FA  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081DDFDA  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081FA33B  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081F9C5C  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0804E38F  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0804824A  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0823805D  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                08048131  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > forrtl: severe (8): internal consistency check failure,
> file
> >> >> >> >> >> > ./src/libfor/for_wseq_lis.c, line 635
> >> >> >> >> >> > Image              PC        Routine            Line
> >> >> >> >> >> > Source
> >> >> >> >> >> > r.x                0822DACC  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0822C265  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                082071FA  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081DD664  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081F9AF7  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0804E38F  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0804824A  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0823805D  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                08048131  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >> >> >> >> >> > Image              PC        Routine            Line
> >> >> >> >> >> > Source
> >> >> >> >> >> > r.x                0804DAED  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0804824A  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0823805D  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                08048131  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> >> >> >> >> >> > Image              PC        Routine            Line
> >> >> >> >> >> > Source
> >> >> >> >> >> > r.x                08253657  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081F4087  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081DCDB7  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081DF354  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081DD672  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                081DF5E8  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > Unknown            FFFFE600  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0804824A  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                0823805D  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> > r.x                08048131  Unknown               Unknown
> >> >> >> >> >> > Unknown
> >> >> >> >> >> >
> >> >> >> >> >> >
> >> >> >> >> >> > --
> >> >> >> >> >> >   Best Regards.
> >> >> >> >> >> >         Peng
> >> >> >> >> >> >
> >> >> >> >> >> > _______________________________________________
> >> >> >> >> >> > Pw_forum mailing list
> >> >> >> >> >> > Pw_forum at pwscf.org
> >> >> >> >> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >> >> >> >
> >> >> >> >> >>
> >> >> >> >> >>
> >> >> >> >> >>
> >> >> >> >> >> --
> >> >> >> >> >> Matteo Cococcioni
> >> >> >> >> >> Department of Chemical Engineering and Materials Science,
> >> >> >> >> >> University of Minnesota
> >> >> >> >> >> 421 Washington Av. SE
> >> >> >> >> >> Minneapolis, MN 55455
> >> >> >> >> >> Tel. +1 612 624 9056    Fax +1 612 626 7246
> >> >> >> >> >> _______________________________________________
> >> >> >> >> >> Pw_forum mailing list
> >> >> >> >> >> Pw_forum at pwscf.org
> >> >> >> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> >
> >> >> >> >> > --
> >> >> >> >> >   Best Regards.
> >> >> >> >> >         Peng
> >> >> >> >> >
> >> >> >> >> > _______________________________________________
> >> >> >> >> > Pw_forum mailing list
> >> >> >> >> > Pw_forum at pwscf.org
> >> >> >> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >> >> >
> >> >> >> >>
> >> >> >> >>
> >> >> >> >>
> >> >> >> >> --
> >> >> >> >> Matteo Cococcioni
> >> >> >> >> Department of Chemical Engineering and Materials Science,
> >> >> >> >> University of Minnesota
> >> >> >> >> 421 Washington Av. SE
> >> >> >> >> Minneapolis, MN 55455
> >> >> >> >> Tel. +1 612 624 9056    Fax +1 612 626 7246
> >> >> >> >> _______________________________________________
> >> >> >> >> Pw_forum mailing list
> >> >> >> >> Pw_forum at pwscf.org
> >> >> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >> >
> >> >> >> >
> >> >> >> >
> >> >> >> >
> >> >> >> > --
> >> >> >> >   Best Regards.
> >> >> >> >         Peng
> >> >> >> >
> >> >> >> > _______________________________________________
> >> >> >> > Pw_forum mailing list
> >> >> >> > Pw_forum at pwscf.org
> >> >> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >> >
> >> >> >>
> >> >> >>
> >> >> >>
> >> >> >> --
> >> >> >> Matteo Cococcioni
> >> >> >> Department of Chemical Engineering and Materials Science,
> >> >> >> University of Minnesota
> >> >> >> 421 Washington Av. SE
> >> >> >> Minneapolis, MN 55455
> >> >> >> Tel. +1 612 624 9056    Fax +1 612 626 7246
> >> >> >> _______________________________________________
> >> >> >> Pw_forum mailing list
> >> >> >> Pw_forum at pwscf.org
> >> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >
> >> >> >
> >> >> >
> >> >> >
> >> >> > --
> >> >> >   Best Regards.
> >> >> >         Peng
> >> >> >
> >> >> > _______________________________________________
> >> >> > Pw_forum mailing list
> >> >> > Pw_forum at pwscf.org
> >> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >> >
> >> >>
> >> >>
> >> >>
> >> >> --
> >> >> Matteo Cococcioni
> >> >> Department of Chemical Engineering and Materials Science,
> >> >> University of Minnesota
> >> >> 421 Washington Av. SE
> >> >> Minneapolis, MN 55455
> >> >> Tel. +1 612 624 9056    Fax +1 612 626 7246
> >> >> _______________________________________________
> >> >> Pw_forum mailing list
> >> >> Pw_forum at pwscf.org
> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >> >
> >> >
> >> >
> >> > --
> >> >   Best Regards.
> >> >         Peng
> >> >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >>
> >>
> >>
> >> --
> >> Matteo Cococcioni
> >> Department of Chemical Engineering and Materials Science,
> >> University of Minnesota
> >> 421 Washington Av. SE
> >> Minneapolis, MN 55455
> >> Tel. +1 612 624 9056    Fax +1 612 626 7246
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> >   Best Regards.
> >         Peng
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056    Fax +1 612 626 7246
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
  Best Regards.
        Peng
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