[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e864bc000-2b9e866bc000 ---p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e866bc000-2b9e8670 rw-p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e8670-2b9e86701000 rw-p 00:00 0 2b9e867d-2b9e90839000 rw-p 00:00 0 2b9e90839000-2b9e90842000 r--p 08:05 532170 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/locale/en_US/ ifcore_msg.cat 2b9e94487000-2b9e95f17000 r-xp 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e95f17000-2b9e96116000 ---p 01a9 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e96116000-2b9e9616b000 rw-p 01a8f000 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e9616b000-2b9e9616d000 rw-p 00:00 0 2b9e9800-2b9e98021000 rw-p 00:00 0 2b9e98021000-2b9e9c00 ---p 00:00 0 7fff26671000-7fff26688000 rw-p 00:00 0 [stack] 7fff267e2000-7fff267e3000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] stop error thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/e92e1bb6/attachment.htm
[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
http://libm-2.10.1.so 2b9e8556d000-2b9e8556e000 rw-p 00054000 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8556e000-2b9e8556f000 rw-p 00:00 0 2b9e8556f000-2b9e8562e000 r-xp 08:05 529477 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libiomp5.so 2b9e8562e000-2b9e8582d000 ---p 000bf000 08:05 529477 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libiomp5.so 2b9e8582d000-2b9e85836000 rw-p 000be000 08:05 529477 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libiomp5.so 2b9e85836000-2b9e8583d000 rw-p 00:00 0 2b9e8583d000-2b9e8583f000 r-xp 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e8583f000-2b9e85a3f000 ---p 2000 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e85a3f000-2b9e85a4 r--p 2000 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e85a4-2b9e85a41000 rw-p 3000 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e85a41000-2b9e85b92000 r-xp 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85b92000-2b9e85d92000 ---p 00151000 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85d92000-2b9e85d96000 r--p 00151000 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85d96000-2b9e85d97000 rw-p 00155000 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85d97000-2b9e85d9d000 rw-p 00:00 0 2b9e85d9d000-2b9e85db2000 r-xp 08:05 4158 /lib64/libgcc_s.so.1 2b9e85db2000-2b9e85fb1000 ---p 00015000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb1000-2b9e85fb2000 r--p 00014000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb2000-2b9e85fb3000 rw-p 00015000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb3000-2b9e85fb5000 rw-p 00:00 0 2b9e85fb5000-2b9e864bc000 r-xp 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e864bc000-2b9e866bc000 ---p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e866bc000-2b9e8670 rw-p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e8670-2b9e86701000 rw-p 00:00 0 2b9e867d-2b9e90839000 rw-p 00:00 0 2b9e90839000-2b9e90842000 r--p 08:05 532170 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/locale/en_US/ifcore_msg.cat http://ifcore_msg.cat 2b9e94487000-2b9e95f17000 r-xp 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e95f17000-2b9e96116000 ---p 01a9 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e96116000-2b9e9616b000 rw-p 01a8f000 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e9616b000-2b9e9616d000 rw-p 00:00 0 2b9e9800-2b9e98021000 rw-p 00:00 0 2b9e98021000-2b9e9c00 ---p 00:00 0 7fff26671000-7fff26688000 rw-p 00:00 0 [stack] 7fff267e2000-7fff267e3000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] stop error thanks sufyan naji ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/80e21b3a/attachment-0001.htm
[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
/lib64/libdl-2.10.1.so 2b9e85a4-2b9e85a41000 rw-p 3000 08:05 152 /lib64/libdl-2.10.1.so 2b9e85a41000-2b9e85b92000 r-xp 08:05 124 /lib64/libc-2.10.1.so 2b9e85b92000-2b9e85d92000 ---p 00151000 08:05 124 /lib64/libc-2.10.1.so 2b9e85d92000-2b9e85d96000 r--p 00151000 08:05 124 /lib64/libc-2.10.1.so 2b9e85d96000-2b9e85d97000 rw-p 00155000 08:05 124 /lib64/libc-2.10.1.so 2b9e85d97000-2b9e85d9d000 rw-p 00:00 0 2b9e85d9d000-2b9e85db2000 r-xp 08:05 4158 /lib64/libgcc_s.so.1 2b9e85db2000-2b9e85fb1000 ---p 00015000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb1000-2b9e85fb2000 r--p 00014000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb2000-2b9e85fb3000 rw-p 00015000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb3000-2b9e85fb5000 rw-p 00:00 0 2b9e85fb5000-2b9e864bc000 r-xp 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e864bc000-2b9e866bc000 ---p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e866bc000-2b9e8670 rw-p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e8670-2b9e86701000 rw-p 00:00 0 2b9e867d-2b9e90839000 rw-p 00:00 0 2b9e90839000-2b9e90842000 r--p 08:05 532170 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/locale/en_US/ ifcore_msg.cat 2b9e94487000-2b9e95f17000 r-xp 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e95f17000-2b9e96116000 ---p 01a9 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e96116000-2b9e9616b000 rw-p 01a8f000 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e9616b000-2b9e9616d000 rw-p 00:00 0 2b9e9800-2b9e98021000 rw-p 00:00 0 2b9e98021000-2b9e9c00 ---p 00:00 0 7fff26671000-7fff26688000 rw-p 00:00 0 [stack] 7fff267e2000-7fff267e3000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] stop error thanks sufyan naji ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/abe2b22a/attachment.htm
[Wien] runsp_lapw error :malloc(): memory corruption: 0x00000000018bde90 ***
2b9e85319000-2b9e8536d000 r-xp 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8536d000-2b9e8556c000 ---p 00054000 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8556c000-2b9e8556d000 r--p 00053000 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8556d000-2b9e8556e000 rw-p 00054000 08:05 130/lib64/libm-2.10.1.so http://libm-2.10.1.so 2b9e8556e000-2b9e8556f000 rw-p 00:00 0 2b9e8556f000-2b9e8562e000 r-xp 08:05 529477 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libiomp5.so 2b9e8562e000-2b9e8582d000 ---p 000bf000 08:05 529477 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libiomp5.so 2b9e8582d000-2b9e85836000 rw-p 000be000 08:05 529477 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/libiomp5.so 2b9e85836000-2b9e8583d000 rw-p 00:00 0 2b9e8583d000-2b9e8583f000 r-xp 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e8583f000-2b9e85a3f000 ---p 2000 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e85a3f000-2b9e85a4 r--p 2000 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e85a4-2b9e85a41000 rw-p 3000 08:05 152/lib64/libdl-2.10.1.so http://libdl-2.10.1.so 2b9e85a41000-2b9e85b92000 r-xp 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85b92000-2b9e85d92000 ---p 00151000 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85d92000-2b9e85d96000 r--p 00151000 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85d96000-2b9e85d97000 rw-p 00155000 08:05 124/lib64/libc-2.10.1.so http://libc-2.10.1.so 2b9e85d97000-2b9e85d9d000 rw-p 00:00 0 2b9e85d9d000-2b9e85db2000 r-xp 08:05 4158 /lib64/libgcc_s.so.1 2b9e85db2000-2b9e85fb1000 ---p 00015000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb1000-2b9e85fb2000 r--p 00014000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb2000-2b9e85fb3000 rw-p 00015000 08:05 4158 /lib64/libgcc_s.so.1 2b9e85fb3000-2b9e85fb5000 rw-p 00:00 0 2b9e85fb5000-2b9e864bc000 r-xp 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e864bc000-2b9e866bc000 ---p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e866bc000-2b9e8670 rw-p 00507000 08:05 542930 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_vml_mc3.so 2b9e8670-2b9e86701000 rw-p 00:00 0 2b9e867d-2b9e90839000 rw-p 00:00 0 2b9e90839000-2b9e90842000 r--p 08:05 532170 /opt/intel/composer_xe_2011_sp1.6.233/compiler/lib/intel64/locale/en_US/ifcore_msg.cat http://ifcore_msg.cat 2b9e94487000-2b9e95f17000 r-xp 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e95f17000-2b9e96116000 ---p 01a9 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e96116000-2b9e9616b000 rw-p 01a8f000 08:05 542919 /opt/intel/composer_xe_2011_sp1.6.233/mkl/lib/intel64/libmkl_mc3.so 2b9e9616b000-2b9e9616d000 rw-p 00:00 0 2b9e9800-2b9e98021000 rw-p 00:00 0 2b9e98021000-2b9e9c00 ---p 00:00 0 7fff26671000-7fff26688000 rw-p 00:00 0 [stack] 7fff267e2000-7fff267e3000 r-xp 00:00 0 [vdso] ff60-ff601000 r-xp 00:00 0 [vsyscall] stop error thanks sufyan naji ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/e061e13a/attachment.htm
[Wien] RKmax related errors in parallel OPTIC program
Dear Prof. Blaha There are some RKmax related errors in parallel OPTIC program(WIEN2k_11.1). My system is monolayer MoS2 with slab model, I just want to calculate the momentum operator elements by using OPTIC program. If I do serial calculation and set RKmax = 7 or 9 in case.in1c, all will be OK. If I do parallel calculation, RKmax = 7 is OK, but RKmax=9 gives me an error. After obtained the converged ground state, my calculation flow is: 1) serial calculation x lapw0 x lapw1 -c -up x lapw1 -c -dn x lapwso -c -up x optic -c -so -up RKmax = 7 or 9 are all OK! 2) parallel calculation (k-point parallel) x lapw0 x lapw1 -c -up -p x lapw1 -c -dn -p x lapwso -c -up -p x optic -c -so -up -p RKmax = 7 is OK, but RKmax = 9 is ERROR! The error information: --- running OPTIC in parallel mode [1] 24639 [2] 24833 [3] 25027 [4] 25221 [5] 25415 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource opticc 00423937 planew_ 164 planew_tmp.f opticc 0043247F mom_mat_ 588 sph-UP_tmp.f opticc 0041D660 MAIN__447 opmain.f opticc 004035EC Unknown Unknown Unknown libc.so.6 00366FC1D994 Unknown Unknown Unknown opticc 004034F9 Unknown Unknown Unknown --- I attached structure file and all input files, could you kindly help me to test it and find out the exact reason? Thanks in advance! Feng -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.struct Type: application/octet-stream Size: 1891 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.in0 Type: application/octet-stream Size: 152 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0001.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.in1c Type: application/octet-stream Size: 555 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0002.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.inso Type: application/octet-stream Size: 265 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0003.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.inop Type: application/octet-stream Size: 427 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/7a06f79c/attachment-0004.dll
[Wien] Fwd: RKmax related errors in parallel OPTIC program
Dear Prof. Blaha There are some RKmax related errors in parallel OPTIC program(WIEN2k_11.1). My system is monolayer MoS2 with slab model, I just want to calculate the momentum operator elements by using OPTIC program. If I do serial calculation and set RKmax = 7 or 9 in case.in1c, ?all will be OK. If I do parallel calculation, RKmax = 7 is OK, but RKmax=9 gives me an error. After obtained the converged ground state(k-mesh is 16x16x1), my calculation flow is: 1) serial calculation x lapw0 x lapw1 -c -up x lapw1 -c -dn x lapwso -c -up x optic -c -so -up RKmax = 7 or 9 are all OK! 2) parallel calculation (k-point parallel) x lapw0 x lapw1 -c -up -p x lapw1 -c -dn -p x lapwso -c -up -p x optic -c -so -up -p RKmax = 7 is OK, but RKmax = 9 is ERROR! The error information: --- running OPTIC in parallel mode [1] 24639 [2] 24833 [3] 25027 [4] 25221 [5] 25415 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source opticc ? ? ? ? ? ? 00423937 ?planew_ ? ? ? ? ? ? ? ? ? 164 ?planew_tmp.f opticc ? ? ? ? ? ? 0043247F ?mom_mat_ ? ? ? ? ? ? ? ? ?588 ?sph-UP_tmp.f opticc ? ? ? ? ? ? 0041D660 ?MAIN__ ? ? ? ? ? ? ? ? ? ?447 ?opmain.f opticc ? ? ? ? ? ? 004035EC ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown libc.so.6 ? ? ? ? ?00366FC1D994 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown opticc ? ? ? ? ? ? 004034F9 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown --- I attached structure file and all input files, could you kindly help me to test it and find out the exact reason? Thanks in advance! Feng -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.struct Type: application/octet-stream Size: 1891 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.in0 Type: application/octet-stream Size: 152 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0001.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.in1c Type: application/octet-stream Size: 555 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0002.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.inso Type: application/octet-stream Size: 265 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0003.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.inop Type: application/octet-stream Size: 427 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0004.dll -- next part -- A non-text attachment was scrubbed... Name: MoS2-monolayer.klist Type: application/octet-stream Size: 2900 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/6c56eee7/attachment-0005.dll
[Wien] A basic problem about KGEN(shift k-mesh?)
Dear users, In WIEN2k-FAQ: KGEN: Add inversion ? Shift k-mesh ? * shiftthe k-mesh ? (only for some lattice types) * Shifting of k-mesh means that it will add (x,x,x) to all generated k-points, thus shifting them from high symmetry points (lines) to more general points with a higher weight. By this procedure (known also as special k-point methods) one generates an equally dense mesh, but with less basis points. * Usually a shift is recommended . Only one word of warning: When you are interested in gaps of semiconductors, they are often located at Gamma or X (or at some other BZ-border point). With shifted meshes you will NOT have those high-symmetry points in your mesh, thus the gap may seem to be smaller/larger than expected. * Solution to this problem: Do the scf cycle with the shifted mesh, but for a DOS change to a fine unshifted mesh. From that we know that shifting of k-mesh generates an equally 'dense' mesh. So we should get nearly the same results for the same case whether shift k-mesh or not. I calculated the same case (TiO2 2*2*2 supercell) with shift k-mesh and no shift k-mesh. But the ENE are different. grep :ENE 222.scf_mini (shift k-mesh Yes) :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63765571 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63322019 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63804051 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63815033 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63855011 ? grep :ENE 222.scf_mini(shift k-mesh No) :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63642529 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63182990 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63679565 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63690506 :ENE? : ** TOTAL ENERGY IN Ry =?? -32144.63730723 The energies are different widely. I can not understand. For other case i minimized the struct with shift k-mesh and then run a cycle with no shift k-mesh, the energy may be larger or smaller. And the forces are not smaller than 2. Can you explain it for me? Thank you for your time and patience. yours sincerely, Hongxia Wang -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111222/8c71535d/attachment.htm
