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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>Hi, everyone,<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>I am running Wien version 12.1 with operating system Linux, fortran compiler ifort 11.1 and mkl11.1. I am trying to use different functionals (LDA, GGA, meta-GGA, hybrid functionals) to calculate electron density for pure Cu. The calculation is successful for any GGA functional. But there is an “LAPW0 stop error” if I ran meta-GGA and mBJ, following the steps from the UG. For example, for mBJ calculation, the steps are:<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>1. Prepare the input files for an usual PBE (or LDA) calculation:<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>init -b -numk 10000 -vxc 13 -rkmax 10<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>2. Replace “NR2V” by “R2V” in case.in0 and then Create case.inm_vresp (cp $WIENROOT/SRC templates/case.inm vresp case.inm_vresp).<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>3. Run the PBE (or LDA) calculation (does not need to be well converged):<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>run_lapw -cc 0.0001<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>4. save lapw of the calculation<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>save_lapw case_Cu<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>5. Edit case.in0 and choose indxc=28 (MBJ)<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>6. cp case.in0 case.in0_grr and choose indxc=50 in case.in0_grr<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>7. Choose “PRATT” in case.inm and try a mixing factor of 0.2<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>8. Run the MBJ calculation with run_lapw:<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>run_lapw -cc 0.0001<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='font-family:"Times New Roman","serif";color:black'>The first call “lapw0 –grr” was successful. Then the program stopped at the second lapw0:<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>Image PC Routine Line Source <o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 000000000040D71A cffti1_ 475 fftpack_helpers.f<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 000000000040D6AA cffti_ 457 fftpack_helpers.f<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 00000000004040E2 c3fft_1_ 119 fftpack_helpers.f<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 000000000040DD29 fftpack_mp_c3fft_ 397 fft_modules.F<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 000000000047256E vresp_ 106 vresp.F<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 0000000000487920 xcpot3_ 147 xcpot3.F<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 0000000000440CF5 MAIN__ 1935 lapw0.F<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>lapw0 00000000004039AC Unknown Unknown Unknown<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>libc.so.6 00000034B641D994 Unknown Unknown Unknown<o:p></o:p></span></p><p class=MsoNormal><span lang=ZH-CN style='font-family:"Times New Roman","serif"'>lapw0 00000000004038B9 Unknown Unknown Unknown<o:p></o:p></span></p><p class=MsoNormal><span lang=ZH-CN style='font-family:"Times New Roman","serif"'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>I got exactly the same error message if I ran meta-GGA vxc=12 following the steps in the UG. I also tried different rkmax and numk numbers, or spin-polarized calculation and the problem still exists. I checked the subroutine CFFTI in line 457 in fftpack_helpers.f:<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-family:"Times New Roman","serif"'>! SUBROUTINE CFFTI(N,WSAVE) <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-family:"Times New Roman","serif"'>! <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-family:"Times New Roman","serif"'>! SUBROUTINE CFFTI INITIALIZES THE ARRAY WSAVE WHICH IS USED IN <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-family:"Times New Roman","serif"'>! BOTH CFFTF AND CFFTB. THE PRIME FACTORIZATION OF N TOGETHER WITH <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span style='font-family:"Times New Roman","serif"'>! A TABULATION OF THE TRIGONOMETRIC FUNCTIONS ARE COMPUTED AND <o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>! STORED IN WSAVE. <o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>I suspect it is a memory allocation problem but I have no idea how to solve this. Any insight would be greatly appreciated.<o:p></o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-family:"Times New Roman","serif"'>Xiahan<o:p></o:p></span></p></div></body></html>