[Pw_forum] U calculation error
Matteo Cococcioni
matteo at umn.edu
Mon Jul 30 16:20:28 CEST 2012
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
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