Dear Professor how can I solve it?? Because i just rum the example found in QHA Thanks for your patience Dearly Lorenzo
Inviato da iPhone > Il giorno 09/apr/2014, alle ore 10:02, "Paolo Giannozzi" <paolo.giannozzi at > uniud.it> ha scritto: > >> On Wed, 2014-04-09 at 08:38 +0200, Lorenzo Don? wrote: >> >> I have also an other problem I am not able to compile QHA with >> gfortran. >> I found this error: > > it's an execution error, not a compilation error. > > P. > >> MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$ >> cd /Users/lorenzodona/Documents/espresso-5.0.99/QHA/Examples/Al/ >> MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$ Run_Me >> ****** input tetrahedra for BZ-integration ****** >> 4 1 12 >> 0.000000 0.000000 0.000000 >> 0.500000 0.500000 0.500000 >> 0.500000 0.000000 0.000000 >> 0.500000 0.500000 0.000000 >> ****** input tetrahedra for BZ-integration ****** >> ********************** generate_tetra ********************* >> NT0= 1 NTETMX= 1728 >> 0.0000 0.5000 0.5000 0.5000 >> 0.0000 0.5000 0.0000 0.5000 >> 0.0000 0.5000 0.0000 0.0000 >> 1.0000 1.0000 1.0000 1.0000 >> volume of tetrahedron = 0.02083 >> total volume of BZ is = 0.0208 omg48= 96.0000 >> ****************** end of generate_tetra ****************** >> Recalculating omega(q) from C(R) >> At line 44 of file Partial_phonon_DOS.f90 (unit = 9, file = >> 'matdyn.modes') >> Fortran runtime error: Bad value during floating point read >> natoms== 4 >> irec==== 168 >> 0.75000000000000000 >> Al1 Al2 >> It seems you have imaginary frequences.\ >> Hopefully you know what you are doing >> nstep==== 446 >> 153.7215 153.7215 153.7223 >> 145.6765 155.2405 155.2451 >> 153.6642 153.6642 153.6645 >> 150.1399 150.1485 157.9149 >> 137.3023 159.5947 159.6110 >> 145.7365 155.1528 155.1576 >> 141.9176 153.1774 160.8602 >> 153.4544 153.4545 153.4553 >> 150.1386 150.1470 157.7811 >> 147.2314 147.2462 162.6442 >> 128.6174 158.9711 166.1367 >> E_min= 0.0000000000000000 E_max= 319.81650000000002 >> nstep==== 446 >> ****** input tetrahedra for BZ-integration ****** >> 4 1 12 >> 0.000000 0.000000 0.000000 >> 0.500000 0.500000 0.500000 >> 0.500000 0.000000 0.000000 >> 0.500000 0.500000 0.000000 >> ****** input tetrahedra for BZ-integration ****** >> ********************** generate_tetra ********************* >> NT0= 1 NTETMX= 1728 >> 0.0000 0.5000 0.5000 0.5000 >> 0.0000 0.5000 0.0000 0.5000 >> 0.0000 0.5000 0.0000 0.0000 >> 1.0000 1.0000 1.0000 1.0000 >> volume of tetrahedron = 0.02083 >> total volume of BZ is = 0.0208 omg48= 96.0000 >> ****************** end of generate_tetra ****************** >> before integration: E_min= 0.0000000000000000 E_max= >> 319.81650000000002 >> At line 72 of file Integration.f (unit = 21, file = 'partial_DOS') >> Fortran runtime error: Non-existing record number >> At line 58 of file Atom_projected_properties.f90 (unit = 9, file = >> 'projected.DOS') >> Fortran runtime error: End of file >> At line 71 of file Mean_square_displacement.f90 (unit = 1, file = >> 'projected_DOS.Al1') >> Fortran runtime error: End of file >> mv: rename Displacements to Displacements.Al1: No such file or >> directory >> At line 58 of file Atom_projected_properties.f90 (unit = 9, file = >> 'projected.DOS') >> Fortran runtime error: End of file >> At line 71 of file Mean_square_displacement.f90 (unit = 1, file = >> 'projected_DOS.Al2') >> Fortran runtime error: End of file >> mv: rename Displacements to Displacements.Al2: No such file or >> directory >> At line 58 of file Atom_projected_properties.f90 (unit = 9, file = >> 'projected.DOS') >> Fortran runtime error: End of file >> At line 71 of file Mean_square_displacement.f90 (unit = 1, file = >> 'projected_DOS.Al3') >> Fortran runtime error: End of file >> mv: rename Displacements to Displacements.Al3: No such file or >> directory >> At line 58 of file Atom_projected_properties.f90 (unit = 9, file = >> 'projected.DOS') >> Fortran runtime error: End of file >> At line 71 of file Mean_square_displacement.f90 (unit = 1, file = >> 'projected_DOS.Al4') >> Fortran runtime error: End of file >> mv: rename Displacements to Displacements.Al4: No such file or >> directory >> ndiv from file === 446 >> ndiv=== 0 >> 5.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 10.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 15.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 20.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 25.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 30.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 35.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 40.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 45.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 50.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 55.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 60.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 65.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 70.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 75.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 80.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 85.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 90.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 95.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 100.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 105.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 110.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 115.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 120.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 125.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 130.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 135.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 140.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 145.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 150.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 155.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 160.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 165.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 170.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 175.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 180.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 185.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 190.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 195.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 200.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 205.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 210.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 215.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 220.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 225.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 230.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 235.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 240.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 245.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 250.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 255.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 260.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 265.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 270.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 275.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 280.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 285.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 290.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 295.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 300.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 305.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 310.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 315.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 320.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 325.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 330.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 335.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 340.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 345.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 350.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 355.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 360.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 365.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 370.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 375.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 380.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 385.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 390.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 395.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 400.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 405.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 410.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 415.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 420.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 425.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 430.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 435.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 440.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 445.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 450.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 455.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 460.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 465.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 470.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 475.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 480.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 485.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 490.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 495.00 0.00000000 0.00000000 0.00000000 0.00000000 >> 500.00 0.00000000 0.00000000 0.00000000 0.00000000 >> Phonon DOS and Quasiharmonic calculations have finished. >> Now you can analyse these data using Gnuplot or xmgrace >> Enjoy! >> Can you help me to solve this problem?? >> I compiled QHA with gfortran and delete -static in every makefile >> Thanks for your patience with me. >> dearly lorenzo >> Il giorno 09/apr/2014, alle ore 08:05, Paolo Giannozzi >> <paolo.giannozzi at uniud.it> ha scritto: >> >>>> On Tue, 2014-04-08 at 21:51 +0200, Lorenzo Don? wrote: >>>> >>>> Dear QE users i installed QE 5.1 >>> >>> there is no such version (yet). There is a pre-release so that >>> expert users and developers can fix bugs before the release. >>> Please verify if the error is still present in the svn version. >>> >>> P. >>> >>>> on mac 10.9.2 >>>> I run the tests and found no problem but i tried to run the >>>> example in >>>> GWW and found an error in every examples: >>>> >>>> >>>> MacBook-Pro-di-Lorenzo-Dona:example02 lorenzodona$ run_example >>>> >>>> >>>> /Users/lorenzodona/Documents/espresso-5.0.99/GWW/examples/example02 : >>>> starting >>>> >>>> >>>> This example shows how to use pw.x head.x pw4gww.x gww. x to >>>> calculate >>>> the GW QP levels of bulk Si >>>> >>>> >>>> executables >>>> directory: /Users/lorenzodona/Documents/espresso-5.0.99/bin >>>> pseudo directory: >>>> /Users/lorenzodona/Documents/espresso-5.0.99/pseudo >>>> temporary directory: >>>> /Users/lorenzodona/Documents/espresso-5.0.99/tempdir >>>> checking that needed directories and files exist... >>>> Downloading Si.pz-vbc.UPF >>>> to /Users/lorenzodona/Documents/espresso-5.0.99/pseudo... done >>>> >>>> >>>> running pw.x as: >>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw.x >>>> >>>> >>>> >>>> >>>> running pw.x as: >>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/head.x >>>> >>>> >>>> >>>> >>>> running pw4gww.x as: >>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/pw4gww.x >>>> >>>> >>>> >>>> >>>> running gww.x as: >>>> /Users/lorenzodona/Documents/espresso-5.0.99/bin/gww.x >>>> >>>> >>>> running the scf calculation for Si... done >>>> running the head calculation for Si... done >>>> running the nscf calculation for Si... done >>>> running the pw4gww calculation for Si... done >>>> running the gww calculation for Si...gww.x(31401,0x7fff7dbe2310) >>>> malloc: *** error for object 0x7f964404d208: incorrect checksum >>>> for >>>> freed object - object was probably modified after being freed. >>>> *** set a breakpoint in malloc_error_break to debug >>>> >>>> >>>> Program received signal SIGABRT: Process abort signal. >>>> >>>> >>>> Backtrace for this error: >>>> #0 0x10fd6b70d >>>> #1 0x10fd6bc1b >>>> #2 0x7fff989795a9 >>>> ./run_example: line 240: 31401 Abort trap: 6 >>>> $GWW_COMMAND < >>>> si_gww.in > si_gww.out >>>> Error condition encountered during test: exit status = 134 >>>> Aborting >>>> >>>> >>>> can you help me to solve this problem?? >>>> thanks to help me and for your patience with me >>>> dearly lorenzo >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> -- >>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
