[Wien] QTL-B message in scf2 after x lapw2 -qtl
Dear Peter Blaha and Lyudmila Dobysheva: Thank you very much for your kind answers! I'm interested in XAS calculation, and want to have no ghost band in 0-3Ry(especially 0-2Ry) above Fermi energy as much as I can. So I changed energy parameters of Atom2's L=0 to -1.46 and 1.3, as Prof.Blaha's advice. But after scf and DOS, I met almost same message as below in scf2 files. (However I think it became better because the energy 2.46520Ry is higher than previous one(2.15Ry)). --- QTL-B VALUE .EQ.9.85327 in Band of energy2.46520 ATOM=2 L= 1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L --- I checked help032 file and found bellow and knew 58% of Atom2's p-like charge. --- BAND# 16 E= 2.46520 WEIGHT= 0.000 L= 00.0 0.000 0.000 0.000 0.000 0.000 L= 1 16.90733 7.054 9.853 0.000 0.000 0.000 L= 28.52655 8.332 0.195 0.000 0.000 0.000 --- So as an experiment, I tried to change energy parameter Atom2's L=1 as below. --- 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.46 0.002 CONT 1 01.30 0.000 CONT 1 10.30 0.000 CONT 1 11.30 0.000 CONT 1 I add this line --- But almost same error in Band of energy 2.48532 ATOM=2 L= 1. I checked help032 file and found bellow and knew 58% of Atom2's p-like charge . --- BAND# 17 E= 2.48532 WEIGHT= 0.000 L= 00.0 0.000 0.000 0.000 0.000 0.000 L= 1 23.86075 171.82319.742 320.380 -206.122 -37.920 --- Next I changed energy parameter of Atom2's L=1to 0.3 and 1.4, from 0.3 and 1.3 and do scf and DOS. I met almost same error in Band of energy 2.48530 ATOM=2 L= 1 and found below message in help032 file. --- BAND# 17 E= 2.48530 WEIGHT= 0.000 L= 00.0 0.000 0.000 0.000 0.000 0.000 L= 1 23.86355 108.09614.141 231.278 -135.300 -29.525 --- I wonder whether it became better or not. Should I increase Atom2's L=1 energy parameter? If there is further strategy to get rid of QTL-B message at interested energy range, would you give me advise? Best regards, S.Fujita P.S.: let me correct some errors in my previous mail; 1st I should write 2.15..Ry instead of 2.15..eV, 2nd answer to my question(2) is NO. Because I found the example in User Guide that electron number(:NOE) matches eigenvalue number when ghostbands exist under Fermi energy. 3rd,I should shorten my previous mail because it seems to be cut and shorter than I've sent. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130318/7e90f4f6/attachment.htm
[Wien] error in compilation
Dear Dr Gavin, Thanks for your response As per your suggestion I modified but still I am getting the same error can not open include file mkl_vml_fi Will you kindly suggest Regards and greetings Rajagopalan On Fri, Mar 15, 2013 at 6:25 AM, Gavin Abo gsabo at crimson.ua.edu wrote: Try the following shown below. On 3/15/2013 1:01 AM, Mathrubutham Rajagopalan wrote: Dear Developers and Users, Recently we purchased a DELL power edge T620 server . We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used Composer_xe_2013.2.146 options used: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML - LD_LIBRARY_PATH=/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64 -I /opt/intel/composer_xe_2013.2.146/mkl/include R_LIB (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread we tried to install Wien2k_12.1 version and we are getting the following errors, which is attached herewith. kindly suggest how to rectify the errors. Thanking you in advance * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- * Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130318/f123f1b8/attachment.htm
[Wien] QTL-B message in scf2 after x lapw2 -qtl
So it seems you could get rid of the ghostband of l=0 character, but a new one appeared with l=1 character. You correctly added a l=1 lo in case.in1, but you have to adapt its energy. A first guess would be to increase it from 1.3 Ry to 2.5 Ry (near the energy, where your ghostband appears). The energies I mention (also 1.3 for s) are only a rough estimate and depend on your material, sphere sizes, ... In general it is saver to put them at even higher energies... Am 18.03.2013 05:18, schrieb Sanae Fujita: Dear Peter Blaha and Lyudmila Dobysheva: Thank you very much for your kind answers! I'm interested in XAS calculation, and want to have no ghost band in 0-3Ry(especially 0-2Ry) above Fermi energy as much as I can. So I changed energy parameters of Atom2's L=0 to -1.46and 1.3, as Prof.Blaha's advice. But after scf and DOS, I met almost same message as below in scf2 files. (However I think it became better because the energy 2.46520Ry is higher than previous one(2.15Ry)). --- QTL-B VALUE .EQ.9.85327in Band of energy2.46520ATOM=2L=1 Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L --- I checked help032 file and found bellow and knew 58% of Atom2's p-like charge. --- BAND#16E=2.46520WEIGHT= 0.000 L= 00.00.....000 L= 116.907337.0549.8530...000 L= 28.526558.3320.1950...000 --- So as an experiment, I tried to change energy parameter Atom2's L=1 as below. --- 0.3040(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0-1.460.002 CONT 1 01.300.000 CONT 1 10.300.000 CONT 1 11.300.000 CONT 1 I add this line --- But almost same error in Band of energy2.48532ATOM=2L=1. I checked help032 file and found bellow and knew 58% of Atom2's p-like charge . --- BAND#17E=2.48532WEIGHT= 0.000 L= 00.00.....000 L= 123.86075171.82319.742320.380-206.122-37.920 --- Next I changed energy parameter of Atom2's L=1to 0.3 and 1.4, from 0.3 and 1.3 and do scf and DOS. I met almost same error in Band of energy2.48530ATOM=2L=1 and found below message in help032 file. --- BAND#17E=2.48530WEIGHT= 0.000 L= 00.00.....000 L= 123.86355108.09614.141231.278-135.300-29.525 --- I wonder whether it became better or not. Should I increase Atom2's L=1 energy parameter? If there is further strategy to get rid of QTL-B message at interested energy range, would you give me advise? Best regards, S.Fujita P.S.: let me correct some errors in my previous mail; 1st I should write 2.15..Ry instead of 2.15..eV, 2nd answer to my question(2) is NO. Because I found the example in User Guide that electron number(:NOE) matches eigenvalue number when ghostbands exist under Fermi energy. 3rd,I should shorten my previous mail because it seems to be cut and shorter than I've sent. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] Tr : elastic
/home/wien/Desktop/home/cluster/wien2k/08/genetempl: Command not found. Exactly this is the problem. You should have a program genetempl in wien2k, but it seems missing ... -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] error in compilation
Does the file exist and have read access? username at computername:~/Desktop$ cd /opt/intel/composer_xe_2013.2.146/mkl/include/ username at computername:/opt/intel/composer_xe_2013.2.146/mkl/include$ ls -l mkl_vml.fi -- 1 root root 1373 Jan 25 06:10 mkl_vml.fi = File exists, but can cause the cannot open error since there is no read access username at computername:/opt/intel/composer_xe_2013.2.146/mkl/include$ sudo chmod +r mkl_vml.fi =Fixes the read access [sudo] password for username: username at computername:/opt/intel/composer_xe_2013.2.146/mkl/include$ ls -l mkl_vml.fi -r--r--r-- 1 root root 1373 Jan 25 06:10 mkl_vml.fi = File exists and has read access The prevent a different problem, I suggest changing -LD_LIBRARY_PATH= to -L in the Compiler options line. On 3/17/2013 11:20 PM, Mathrubutham Rajagopalan wrote: Dear Dr Gavin, Thanks for your response As per your suggestion I modified but still I am getting the same error can not open include file mkl_vml_fi Will you kindly suggest Regards and greetings Rajagopalan On Fri, Mar 15, 2013 at 6:25 AM, Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu wrote: Try the following shown below. On 3/15/2013 1:01 AM, Mathrubutham Rajagopalan wrote: Dear Developers and Users, Recently we purchased a DELL power edge T620 server . We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used Composer_xe_2013.2.146 options used: Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML - LD_LIBRARY_PATH=/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64-I/opt/intel/composer_xe_2013.2.146/mkl/include R_LIB (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread we tried to install Wien2k_12.1 version and we are getting the following errors, which is attached herewith. kindly suggest how to rectify the errors. Thanking you in advance */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna University Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130318/83df1dd8/attachment.htm
[Wien] SCF crash, XLF IBM
-- --**--- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at --**--- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/20130318/63d4525a/attachment.htm
