[Wien] (no subject)
Dear All Please help me, I am doing calculation using mBJ, the calculation for the first step is OK, but when i do the second step i get this problem lapw1 crash Even i tried the mBJ calculation for 7 compound... but getting the same problem. so please help me that how to solve this.. with best regards sikander___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in lapw1
As it says, the problem is that it cannot open the TiC.vector file in the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem might with how you defined SCRATCH, probably you should set it to use the current case directory [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01470.html]. This is the detail error in the lapw1.error file. Error in LAPW1 'INILPW' - can't open unit: 10 'INILPW' -filename: /work/02212/miz016/WIEN2K/data/scratch/TiC.vector 'INILPW' - status: unknown form: unformatted 'LAPW1' - INILPW aborted unsuccessfully. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in lapw1
As a reminder, lattice constants in the case.struct file are always in bohr. The "unit=ang' is only used by w2web, which is a flag that tells the program if the value should be converted or not for display in StructGen. [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html] On 8/19/2014 8:39 PM, Oleg Rubel wrote: It seems that you have units set to Angstroms (unit=ang), but the actual values are in Bohr (8.178738 Ang would be too much). Oleg On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang wrote: Dear Professor and all users, I just installed the WIEN2K package and everything seems fine when I tried to run the example TiC through w2web except the error in lapw1 like following: start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go) lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w stop error My struct. file is like this: F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.178738 8.178738 8.178738 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti NPT= 781 R0=0.5000 RMT=2.1700 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 C NPT= 781 R0=0.0001 RMT=1.7700 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 Can anyone give me any clue for that error? Thanks a lot and Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu Group website: http://ne.ucsd.edu/smeng/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in lapw1
Yeah, it's wired since I set 4.328 ang in the struct file and save it as following: [image: Inline image 2] Why it turns out to be 8.178 ang in the final struct file? F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.178738 8.178738 8.178738 90.00 90.00 90.00 Thanks for your reply and Best regards, On Tue, Aug 19, 2014 at 7:39 PM, Oleg Rubel wrote: > It seems that you have units set to Angstroms (unit=ang), but the > actual values are in Bohr (8.178738 Ang would be too much). > > Oleg > > > On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang > wrote: > > Dear Professor and all users, > > > > I just installed the WIEN2K package and everything seems fine when I > tried > > to run the example TiC through w2web except the error in lapw1 like > > following: > > > > > > start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) > > > > cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go) > > > >> lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w > >> lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > > > >> stop error > > > > My struct. file is like this: > > > > F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m > > MODE OF CALC=RELA unit=ang > > 8.178738 8.178738 8.178738 90.00 90.00 90.00 > > ATOM 1: X=0. Y=0. Z=0. > > MULT= 1 ISPLIT= 2 > > Ti NPT= 781 R0=0.5000 RMT=2.1700 Z: 22.0 > > LOCAL ROT MATRIX:1.000 0.000 0.000 > > 0.000 1.000 0.000 > > 0.000 0.000 1.000 > > ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 > > MULT= 1 ISPLIT= 2 > > C NPT= 781 R0=0.0001 RMT=1.7700 Z: 6.0 > > LOCAL ROT MATRIX:1.000 0.000 0.000 > > 0.000 1.000 0.000 > > 0.000 0.000 1.000 > > > > > > Can anyone give me any clue for that error? > > > > Thanks a lot and Best regards, > > -- > > Minghao, Zhang, Graduate Student. > > Department of NanoEngineering > > University of California, San Diego > > SME Building, room 242C > > 9500 Gilman Drive > > La Jolla, CA 92093 > > Cell: 858-956-9058 > > e-mail: miz...@eng.ucsd.edu > > Group website: http://ne.ucsd.edu/smeng/ > > > > ___ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu Group website: http://ne.ucsd.edu/smeng/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] error in lapw1
It seems that you have units set to Angstroms (unit=ang), but the actual values are in Bohr (8.178738 Ang would be too much). Oleg On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang wrote: > Dear Professor and all users, > > I just installed the WIEN2K package and everything seems fine when I tried > to run the example TiC through w2web except the error in lapw1 like > following: > > > start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) > > cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go) > >> lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w >> lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > >> stop error > > My struct. file is like this: > > F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m > MODE OF CALC=RELA unit=ang > 8.178738 8.178738 8.178738 90.00 90.00 90.00 > ATOM 1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 2 > Ti NPT= 781 R0=0.5000 RMT=2.1700 Z: 22.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT= 2 > C NPT= 781 R0=0.0001 RMT=1.7700 Z: 6.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > > > Can anyone give me any clue for that error? > > Thanks a lot and Best regards, > -- > Minghao, Zhang, Graduate Student. > Department of NanoEngineering > University of California, San Diego > SME Building, room 242C > 9500 Gilman Drive > La Jolla, CA 92093 > Cell: 858-956-9058 > e-mail: miz...@eng.ucsd.edu > Group website: http://ne.ucsd.edu/smeng/ > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] error in lapw1
Dear Professor and all users, I just installed the WIEN2K package and everything seems fine when I tried to run the example TiC through w2web except the error in lapw1 like following: start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go) cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go) > lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w > lapw1 (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > stop error My struct. file is like this: F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m MODE OF CALC=RELA unit=ang 8.178738 8.178738 8.178738 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ti NPT= 781 R0=0.5000 RMT=2.1700 Z: 22.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 C NPT= 781 R0=0.0001 RMT=1.7700 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 Can anyone give me any clue for that error? Thanks a lot and Best regards, -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: miz...@eng.ucsd.edu Group website: http://ne.ucsd.edu/smeng/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] FOR is not printed at the end of each iteration in SCF file
Use :FGL instead of :FOR to compare. On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti wrote: > Dear Laurence Marks Sir, > >But then how can we know :FOR ...which is needed to be > compared with similar type of values (:FOR) for other structures? > > > On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks > wrote: > >> No problem. MSR1a produces slightly less output that MSR1. >> >> N.B., :FGL has more decimal points than :FOR, and this is needed. >> >> >> On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti >> wrote: >> >>> >>> Dear Wien2k users, >>> >>> I am running force optimization of a spinel compound >>> using MSR1a scheme. However, after each iteration we are only able to find >>> FGL component of force & not the force component in local coordinate system >>> (FOR). I have checked the SCF file & only FGL is written at the end of each >>> iteration while "FOR" is not written. what could be the problem? >>> >>> Thanks in advance, >>> >>> with regards, >>> -- >>> Shamik Chakrabarti >>> Senior Research Fellow >>> Dept. of Physics & Meteorology >>> Material Processing & Solid State Ionics Lab >>> IIT Kharagpur >>> Kharagpur 721302 >>> INDIA >>> >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu >> Corrosion in 4D: www.numis.northwestern.edu/MURI >> Co-Editor, Acta Cryst A >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] FOR is not printed at the end of each iteration in SCF file
Dear Laurence Marks Sir, But then how can we know :FOR ...which is needed to be compared with similar type of values (:FOR) for other structures? On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks wrote: > No problem. MSR1a produces slightly less output that MSR1. > > N.B., :FGL has more decimal points than :FOR, and this is needed. > > > On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti > wrote: > >> >> Dear Wien2k users, >> >> I am running force optimization of a spinel compound >> using MSR1a scheme. However, after each iteration we are only able to find >> FGL component of force & not the force component in local coordinate system >> (FOR). I have checked the SCF file & only FGL is written at the end of each >> iteration while "FOR" is not written. what could be the problem? >> >> Thanks in advance, >> >> with regards, >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: www.numis.northwestern.edu/MURI > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] FOR is not printed at the end of each iteration in SCF file
No problem. MSR1a produces slightly less output that MSR1. N.B., :FGL has more decimal points than :FOR, and this is needed. On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > I am running force optimization of a spinel compound > using MSR1a scheme. However, after each iteration we are only able to find > FGL component of force & not the force component in local coordinate system > (FOR). I have checked the SCF file & only FGL is written at the end of each > iteration while "FOR" is not written. what could be the problem? > > Thanks in advance, > > with regards, > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] FOR is not printed at the end of each iteration in SCF file
Dear Wien2k users, I am running force optimization of a spinel compound using MSR1a scheme. However, after each iteration we are only able to find FGL component of force & not the force component in local coordinate system (FOR). I have checked the SCF file & only FGL is written at the end of each iteration while "FOR" is not written. what could be the problem? Thanks in advance, with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Error in SCF Calculation
Dear Wien Users, I got StructGen and Initialization for SrTiO3 in spin-polarized case. After that I got SCF scycle, it worked. Then I ran initso_lapw command in a terminal. Then I ran another SCF Scycle which contains initso_lapw. And I got this error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source libifcore.so.5 2C9BD1F8 Unknown Unknown Unknown libifcore.so.5 2C9E58F8 Unknown Unknown Unknown libifcore.so.5 2CA12CFC Unknown Unknown Unknown libifcore.so.5 2CA108AA Unknown Unknown Unknown lapw0 00444DA5 MAIN__885 lapw0.F lapw0 00401D7C Unknown Unknown Unknown libc.so.6 003B17821A05 Unknown Unknown Unknown lapw0 00401C79 Unknown Unknown Unknown > stop error Could you tell me about where did I do a mistake? Best regards, -- Hüsnü Kara ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
