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