Re: [Wien] Problem in volume optimization
Try a setrmt reduction of 5%. I didn't run the entire calculation, but it seems to start off well with that: username@computername:~/Desktop$ cd ~/wiendata username@computername:~/wiendata$ mkdir NiO username@computername:~/wiendata$ cd NiO username@computername:~/wiendata/NiO$ makestruct_lapw ... TITLE :NiO ... Would you like to enter Spacegroup or Lattice (S/L)(def=S)? S SPACE GROUP: (type ENTER or give first LETTER for a list) give SPACE GROUP as SYMBOL or NUMBER: 225 Info: space group is : 225 F Fm-3m -F4;2;3 Units of lattice parameters (Bohr/Angstrom) (b/A) (def=ANG):b Lattice PARAMETERS as a b c (1 or 3 numbers - if you specify only 1 number, a cubic system is assumed): 7.664157 ANGLES BETWEEN lattice vectors, as alpha beta gamma (def=90.0 90.0 90.0):90 90 90 NUMBER INEQUEVALENT ATOMS :2 ATOM 1 (ELEMENT): Ni POSITION OF ATOM Ni as X,Y,Z (def=0 0 0) :0 0 0 ATOM 2 (ELEMENT): O POSITION OF ATOM O as X,Y,Z (def=0 0 0) :0.5 0.5 0.5 ... SETTING UP SPHERE RadII: SPECIFY possible REDUCTION of SPHERE RADII in % (def=0) 5 <- Here is where I sent 5% for setrmt ... atom Z RMT-max RMT 1 28.0 1.95 1.95 2 8.0 1.67 1.67 file init.struct_setrmt generated rerun setrmt ?(y,N) (def=N): N The file init.struct has been created for modifications of your input you can also edit file datastruct and run Tmaker / setrmt init -r X individually username@computername:~/wiendata/NiO$ cp init.struct NiO.struct username@computername:~/wiendata/NiO$ init_lapw -b -sp ... init_lapw finished ok username@computername:~/wiendata/NiO$ x optimize GENERATES STRUCT-FILES AND optimize.job PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES: [1] VARY VOLUME with CONSTANT RATIO A:B:C ... 1 *** Using NiO_initial.struct as template. *** NUMBER OF STRUCTURE CHANGES ? 5 PLEASE ENTER VALUE 1 (IN %) -8 PLEASE ENTER VALUE 2 (IN %) -6 PLEASE ENTER VALUE 3 (IN %) 0 PLEASE ENTER VALUE 4 (IN %) 6 PLEASE ENTER VALUE 5 (IN %) 8 ... Now run optimize.job username@computername:~/wiendata/NiO$ sed -i 's/run_lapw/runsp_lapw/g' optimize.job username@computername:~/wiendata/NiO$ ./optimize.job running dstart in single mode DSTART ENDS 7.1u 0.0s 0:07.21 99.7% 0+0k 0+360io 0pf+0w ... running dstart in single mode DSTART ENDS 8.0u 0.0s 0:08.04 99.6% 0+0k 0+376io 0pf+0w 0.0u 0.0s 0:00.03 100.0% 0+0k 0+336io 0pf+0w clmextrapol_lapw has generated a new NiO.clmdn hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END in cycle 2 ETEST: 0 CTEST: 0 hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END MIXER END ... I have seen a = 4.169 ang [ https://www.researchgate.net/post/How_can_I_calculate_NiO_band_structure_with_Materials_Studio ]. So it might be that your lattice constant a = 4.056 = 7.664157 bohr could be a little too short resulting in the need for a higher setrmt reduction to avoid overlapping RMT spheres. On 5/19/2018 3:48 AM, Arvind Kumar wrote: Dear Prof. Blaha and Wien2k users, I am trying to volume optimization of NiO and other related compounds but it shows error during run scf ERROR status in NiO_vol___-8.00 > stop error NN - Error LAPW0 END hup: Command not found. clmextrapol_lapw has generated a new NiO.clmdn 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.08 99.5% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new NiO.clmup 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.06 100.0% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new NiO.clmsum 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.07 99.5% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.79 99.4% 0+0k 0+352io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.78 100.0% 0+0k 0+352io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.79 100.0% 0+0k 0+360io 0pf+0w DSTART ENDS running dstart in single mode I am running these calculation by Wien2k 17.1 version compiled in HP laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ cc compiler. NiO struct file as below: NiO F LATTICE,NONEQUIV.ATOMS: 2 225_Fm-3m MODE OF CALC=RELA unit=ang 7.664157 7.664157 7.664157 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ni NPT= 781 R0=0.5000 RMT= 2.1100 Z: 28.000 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 O NPT= 781 R0=0.00
Re: [Wien] Problem in volume optimization
NN error ==> RMT to big See recent post few days ago Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Arvind Kumar [arvindku...@arsd.du.ac.in] Gesendet: Samstag, 19. Mai 2018 11:48 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Problem in volume optimization Dear Prof. Blaha and Wien2k users, I am trying to volume optimization of NiO and other related compounds but it shows error during run scf ERROR status in NiO_vol___-8.00 > stop error NN - Error LAPW0 END hup: Command not found. clmextrapol_lapw has generated a new NiO.clmdn 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.08 99.5% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new NiO.clmup 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.06 100.0% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new NiO.clmsum 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.07 99.5% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.79 99.4% 0+0k 0+352io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.78 100.0% 0+0k 0+352io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.79 100.0% 0+0k 0+360io 0pf+0w DSTART ENDS running dstart in single mode I am running these calculation by Wien2k 17.1 version compiled in HP laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ cc compiler. NiO struct file as below: NiO F LATTICE,NONEQUIV.ATOMS: 2 225_Fm-3m MODE OF CALC=RELA unit=ang 7.664157 7.664157 7.664157 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ni NPT= 781 R0=0.5000 RMT=2.1100 Z: 28.000 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 O NPT= 781 R0=0.0001 RMT=1.8100 Z: 8.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS -- Dr. Arvind Kumar Assistant Professor Department of Physics Atma Ram Sanatan Dharma College (University of Delhi) Dhaula Kuan, New Delhi-110021 ___ 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] Problem in volume optimization
Dear Prof. Blaha and Wien2k users, I am trying to volume optimization of NiO and other related compounds but it shows error during run scf ERROR status in NiO_vol___-8.00 > stop error NN - Error LAPW0 END hup: Command not found. clmextrapol_lapw has generated a new NiO.clmdn 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.08 99.5% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new NiO.clmup 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.06 100.0% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode clmextrapol_lapw has generated a new NiO.clmsum 0.0u 0.0s 0:00.00 0.0% 0+0k 0+336io 0pf+0w 2.0u 0.0s 0:02.07 99.5% 0+0k 0+368io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.79 99.4% 0+0k 0+352io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.78 100.0% 0+0k 0+352io 0pf+0w DSTART ENDS running dstart in single mode 1.7u 0.0s 0:01.79 100.0% 0+0k 0+360io 0pf+0w DSTART ENDS running dstart in single mode I am running these calculation by Wien2k 17.1 version compiled in HP laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ cc compiler. NiO struct file as below: NiO F LATTICE,NONEQUIV.ATOMS: 2 225_Fm-3m MODE OF CALC=RELA unit=ang 7.664157 7.664157 7.664157 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Ni NPT= 781 R0=0.5000 RMT=2.1100 Z: 28.000 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 O NPT= 781 R0=0.0001 RMT=1.8100 Z: 8.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 48 NUMBER OF SYMMETRY OPERATIONS -- Dr. Arvind Kumar Assistant Professor Department of Physics Atma Ram Sanatan Dharma College (University of Delhi) Dhaula Kuan, New Delhi-110021 ___ 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
