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 -------------- next part -------------- An HTML attachment was scrubbed... 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