On 4/25/13, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > During init_lapw the program symmetry should write a new structfile > case.struct_st which contains the symmetry operations. > init_lapw should copy this new struct file to case.struct and thus you > should have it. > When you do init_lapw in w2web, you must click on ALL buttons, and do not > leave out > some of them. > > Am 24.04.2013 11:11, schrieb saurabh samant: >> Thanks all for suggestions, but if there is no symmetry operations >> found as Prof. Marks has pointed, how it has been run by Mr. Gaven and >> if it has been run by Mr. Gaven then why it is giving error to me. Plz >> help to rectify the problem. >> Thanking you, >> Saurabh Samanta >> Ph.D. student >> NIT Raipur >> India >> >> On 4/23/13, Laurence Marks <l-ma...@northwestern.edu> wrote: >>> The structure file sent was not correct -- it has no symmetry >>> operations! >>> If this is the one used then it will not work. You would need to go >>> through >>> the initialization properly accepting the suggested changes. >>> >>> On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf >>> <masoodyous...@yahoo.com>wrote: >>> >>>> Saurabh Samanta >>>> >>>> Structure file seems correct. Try adjusting internal free parameter >>>> e.g; >>>> 0.265 or round off. >>>> >>>> Best wishes >>>> Masood >>>> Universiti Tecknologi Malaysia >>>> >>>> ------------------------------ >>>> *From:* saurabh samant <saurabhsama...@gmail.com> >>>> *To:* wien@zeus.theochem.tuwien.ac.at >>>> *Sent:* Tuesday, April 23, 2013 5:52 PM >>>> *Subject:* [Wien] (no subject) >>>> >>>> Dear Peter Blaha & wien2k users, >>>> I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State >>>> Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2), >>>> coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and >>>> (.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2). >>>> The following struct.file is created. >>>> znal2o4 >>>> F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m >>>> MODE OF CALC=RELA unit=ang >>>> 15.289969 15.289969 15.289969 90.000000 90.000000 90.000000 >>>> ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000 >>>> MULT= 2 ISPLIT= 8 >>>> ATOM -1:X= 0.87500000 Y=0.87500000 Z=0.87500000 >>>> Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0 >>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>>> 0.0000000 1.0000000 0.0000000 >>>> 0.0000000 0.0000000 1.0000000 >>>> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000 >>>> MULT= 4 ISPLIT= 8 >>>> ATOM 2:X= 0.50000000 Y=0.75000000 Z=0.75000000 >>>> ATOM 2:X= 0.75000000 Y=0.75000000 Z=0.50000000 >>>> ATOM 2:X= 0.75000000 Y=0.50000000 Z=0.75000000 >>>> Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0 >>>> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 >>>> 0.0000000 0.0000000 0.0000000 >>>> 0.0000000 0.0000000 0.0000000 >>>> ATOM 3: X=0.26540000 Y=0.26540000 Z=0.26540000 >>>> MULT= 8 ISPLIT= 8 >>>> ATOM 3:X= 0.73460000 Y=0.73460000 Z=0.73460000 >>>> ATOM 3:X= 0.73460000 Y=0.51540000 Z=0.51540000 >>>> ATOM 3:X= 0.26540000 Y=0.98460000 Z=0.98460000 >>>> ATOM 3:X= 0.98460000 Y=0.98460000 Z=0.26540000 >>>> ATOM 3:X= 0.51540000 Y=0.51540000 Z=0.73460000 >>>> ATOM 3:X= 0.51540000 Y=0.73460000 Z=0.51540000 >>>> ATOM 3:X= 0.98460000 Y=0.26540000 Z=0.98460000 >>>> O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0 >>>> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 >>>> 0.0000000 0.0000000 0.0000000 >>>> 0.0000000 0.0000000 0.0000000 >>>> 0 NUMBER OF SYMMETRY OPERATIONS >>>> Please confirm that my struct.file is correct. >>>> After initializing sucessfully with RmtKmax=7 & 100 k points in the >>>> whole BZ, while running SCF I got a ROTDEF error. I am sending the >>>> mixer.error file for your reference. >>>> 'ROTDEF' - no symmetry operation found. >>>> 'ROTDEF' - for jatom, index 2 4 >>>> 'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000 >>>> 'ROTDEF' - atomposition of index 0.5000000 0.7500000 0.7500000 >>>> Plz help me to pinpoint the problem. >>>> Thanking you, >>>> Saurabh Samanta >>>> Ph.D. student >>>> NIT raipur >>>> 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 >>>> >>>> >>>> >>> >>> >>> -- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> www.numis.northwestern.edu 1-847-491-3996 >>> "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 >> > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > _______________________________________________ > 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 >
Dear Prof. Blaha & Wien2k users Yes, it seems to me that the struct.file attached earlier is the raw struct.file which doesn't show any symmetry operations. But there is another struct_st file which did show 48 symmetry operations as pointed out by Prof. Cottenier. And I think this is the complete structure file which is used for further calculations by computer. I am sending this file. Nevertheless the problem remains same. Mixer.error. I am unable to pinpoint the problem. znal2o4 F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m MODE OF CALC=RELA unit=ang 15.289969 15.289969 15.289969 90.000000 90.000000 90.000000 ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 2 1: X=0.87500000 Y=0.87500000 Z=0.87500000 Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -2: X=0.50000000 Y=0.75000000 Z=0.75000000 -2: X=0.75000000 Y=0.75000000 Z=0.50000000 -2: X=0.75000000 Y=0.50000000 Z=0.75000000 Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -3: X=0.26540000 Y=0.26540000 Z=0.26540000 MULT= 8 ISPLIT= 4 -3: X=0.73460000 Y=0.73460000 Z=0.73460000 -3: X=0.73460000 Y=0.51540000 Z=0.51540000 -3: X=0.26540000 Y=0.98460000 Z=0.98460000 -3: X=0.98460000 Y=0.98460000 Z=0.26540000 -3: X=0.51540000 Y=0.51540000 Z=0.73460000 -3: X=0.51540000 Y=0.73460000 Z=0.51540000 -3: X=0.98460000 Y=0.26540000 Z=0.98460000 O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 48 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 4 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 5 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 7 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 8 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 9 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 10 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 11 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 12 -1 0 0 0.00000000 0 1 0 0.75000000 0 0 1 0.75000000 13 1 0 0 0.00000000 0-1 0 0.75000000 0 0-1 0.75000000 14 0-1 0 0.75000000 1 0 0 0.00000000 0 0-1 0.75000000 15 1 0 0 0.00000000 0 0-1 0.75000000 0-1 0 0.75000000 16 0 0-1 0.75000000 1 0 0 0.00000000 0-1 0 0.75000000 17 1 0 0 0.75000000 0 1 0 0.75000000 0 0-1 0.00000000 18 -1 0 0 0.75000000 0 1 0 0.00000000 0 0-1 0.75000000 19 1 0 0 0.75000000 0 0 1 0.75000000 0-1 0 0.00000000 20 -1 0 0 0.75000000 0 0 1 0.00000000 0-1 0 0.75000000 21 0 1 0 0.00000000 -1 0 0 0.75000000 0 0-1 0.75000000 22 0 0 1 0.00000000 -1 0 0 0.75000000 0-1 0 0.75000000 23 0-1 0 0.75000000 0 0-1 0.75000000 1 0 0 0.00000000 24 0 0-1 0.75000000 0-1 0 0.75000000 1 0 0 0.00000000 25 0 0 1 0.75000000 0 1 0 0.75000000 -1 0 0 0.00000000 26 0 1 0 0.75000000 0 0 1 0.75000000 -1 0 0 0.00000000 27 0 1 0 0.75000000 1 0 0 0.75000000 0 0-1 0.00000000 28 0 0 1 0.75000000 1 0 0 0.75000000 0-1 0 0.00000000 29 1 0 0 0.75000000 0 0-1 0.00000000 0 1 0 0.75000000 30 -1 0 0 0.75000000 0 0-1 0.75000000 0 1 0 0.00000000 31 1 0 0 0.75000000 0-1 0 0.00000000 0 0 1 0.75000000 32 -1 0 0 0.75000000 0-1 0 0.75000000 0 0 1 0.00000000 33 0 0 1 0.75000000 -1 0 0 0.00000000 0 1 0 0.75000000 34 0 1 0 0.00000000 0 0-1 0.75000000 -1 0 0 0.75000000 35 0 1 0 0.75000000 -1 0 0 0.00000000 0 0 1 0.75000000 36 0 0 1 0.00000000 0-1 0 0.75000000 -1 0 0 0.75000000 37 0 0-1 0.75000000 0 1 0 0.00000000 -1 0 0 0.75000000 38 0-1 0 0.75000000 0 0 1 0.00000000 -1 0 0 0.75000000 39 0 0-1 0.00000000 0 1 0 0.75000000 1 0 0 0.75000000 40 0-1 0 0.00000000 0 0 1 0.75000000 1 0 0 0.75000000 41 0 0-1 0.75000000 -1 0 0 0.75000000 0 1 0 0.00000000 42 0-1 0 0.75000000 -1 0 0 0.75000000 0 0 1 0.00000000 43 0 0-1 0.00000000 1 0 0 0.75000000 0 1 0 0.75000000 44 0-1 0 0.00000000 1 0 0 0.75000000 0 0 1 0.75000000 45 0 1 0 0.75000000 0 0-1 0.00000000 1 0 0 0.75000000 46 0 0 1 0.75000000 0-1 0 0.00000000 1 0 0 0.75000000 47 -1 0 0 0.00000000 0 0 1 0.75000000 0 1 0 0.75000000 48 Thanking you, Saurabh Samanta Ph.D. Student NIT Raipur _______________________________________________ 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