[Wien] error in x optic -so
] cd
$PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] )
.timeop_$loop
[1] 21714
OPTIC END
real0m0.071s
user0m0.066s
sys 0m0.005s
[1] + Done ( $remote $machine[$p] cd
$PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p] )
.timeop_$loop
** OPTIC crashed!
0.128u 0.196s 0:09.26 3.3% 0+0k 0+1024io 0pf+0w
error: command /usr/local/codes/v13.1/opticcpara -c -so optic.def failed
,Thank you
Mitra Narimani
___
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[Wien] band structure of supercell
I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I change the jatom or jtype or size of heavior plotting, my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be shown, however I run x lapw2 -p -c -so -band -qtl.My case has 96 atoms with impurity doped it by 3%. Is the version 14.2 able to solve this problem which you suggest me before? ___ 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] band structure of supercell
Hi dear Belaha I carried out anything that you and your coworkers said but I didnt reach to any conclusion aboat my problem, I work with wien2k version 13.1. Is maybe this problem from this version of wien2k? I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I changed the jatom (0 to 1,2,3,4,...) or jtype (1 to 2,3,4,...) or size of heavior plotting (0.2 to 2,3,4,5,...), my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be shown, however I run x lapw2 -p -c -so -band -qtl.My case has 96 atoms with impurity doped it by 3%. my k-point is 350, RmtKmax=8.5 and Gmax=12.5. ___ 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] band structure
Hi dear all I want to calculate the electronic properties of Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and substitute one of Sc atom by Np, for band structur calculation dont have problem, but when I want to characterize the s, p, d and f orbitals on band structure, the bands thickness dont have any change and also when I want to increase the size of symbol plots of all bands (band thickness), the bands thickness dont have any change and remain 0.2 (defult), please help me about this problem thanke you very much ___ 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] band structure
Hi yes, I change the first character corresponding to different atoms and second corresponding to the s, p, d and f orbitals and change the size of heavier plotting but the band structure is the same as before and defult of wien. Note, my supercell has 96 atoms and calculations are carried out by wien2k version13. ___ 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] band structure
I have tried the simple systems and nanolayers, and I calculated the band structure of them but I have never run to this problem. please help me Best regard. 2015-11-22 12:53 GMT+03:30 mitra narimani <m.nariman...@gmail.com>: > yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time > for example x lapw1 -up ... and x lapwso ... > while DOS of this calculation is carried out very well and the s, p, d and > f characters are determined very well. > > 2015-11-21 23:29 GMT+03:30 mitra narimani <m.nariman...@gmail.com>: > >> Hi yes, I change the first character corresponding to different atoms and >> second corresponding to the s, p, d and f orbitals and change the size of >> heavier plotting but the band structure is the same as before and defult of >> wien. >> Note, my supercell has 96 atoms and calculations are carried out by >> wien2k version13. >> > ___ 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] band structure
yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time for example x lapw1 -up ... and x lapwso ... while DOS of this calculation is carried out very well and the s, p, d and f characters are determined very well. 2015-11-21 23:29 GMT+03:30 mitra narimani <m.nariman...@gmail.com>: > Hi yes, I change the first character corresponding to different atoms and > second corresponding to the s, p, d and f orbitals and change the size of > heavier plotting but the band structure is the same as before and defult of > wien. > Note, my supercell has 96 atoms and calculations are carried out by wien2k > version13. > ___ 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] Fwd: Error in lapwdm in GGA+U approach
Subject: Error in lapwdm in GGA+U approach To: wien@zeus.theochem.tuwien.ac.at Dear Gavin abo Thank you for your reply I run my calculations with version 13.1 of wien2k and RmtKmax= 8.5, Gmax=12.5, k-point=350. Please guid me about any change in files. My case. inso is: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 0 0 number of atoms without SO, atom numbers please help about this problem. Thank you very much ___ 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] Fwd: Error in lapwdm in GGA+U approach
-- Forwarded message -- From: mitra narimani <m.nariman...@gmail.com> Date: 2016-04-13 12:54 GMT+04:30 Subject: Fwd: Error in lapwdm in GGA+U approach To: wien@zeus.theochem.tuwien.ac.at Subject: Error in lapwdm in GGA+U approach To: wien@zeus.theochem.tuwien.ac.at and my first case.struct is: ScPdBi P LATTICE,NONEQUIV.ATOMS: 15215_P-43m MODE OF CALC=RELA unit=bohr 24.677566 24.677566 24.677566 90.00 90.00 90.00 ATOM -1: X=0.25049013 Y=0.25049013 Z=0.1196 MULT=12 ISPLIT= 8 -1: X=0.25049013 Y=0.74950987 Z=0.8804 -1: X=0.1196 Y=0.25049013 Z=0.25049013 -1: X=0.74950987 Y=0.74950987 Z=0.1196 -1: X=0.25049013 Y=0.8804 Z=0.74950987 -1: X=0.74950987 Y=0.25049013 Z=0.8804 -1: X=0.8804 Y=0.74950987 Z=0.25049013 -1: X=0.74950987 Y=0.1196 Z=0.74950987 -1: X=0.1196 Y=0.74950987 Z=0.74950987 -1: X=0.74950987 Y=0.8804 Z=0.25049013 -1: X=0.8804 Y=0.25049013 Z=0.74950987 -1: X=0.25049013 Y=0.1196 Z=0.25049013 Sc1 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -2: X=0.25017678 Y=0.25017678 Z=0.49996103 MULT=12 ISPLIT= 8 -2: X=0.25017678 Y=0.74982322 Z=0.50003897 -2: X=0.49996103 Y=0.25017678 Z=0.25017678 -2: X=0.74982322 Y=0.74982322 Z=0.49996103 -2: X=0.25017678 Y=0.50003897 Z=0.74982322 -2: X=0.74982322 Y=0.25017678 Z=0.50003897 -2: X=0.50003897 Y=0.74982322 Z=0.25017678 -2: X=0.74982322 Y=0.49996103 Z=0.74982322 -2: X=0.49996103 Y=0.74982322 Z=0.74982322 -2: X=0.74982322 Y=0.50003897 Z=0.25017678 -2: X=0.50003897 Y=0.25017678 Z=0.74982322 -2: X=0.25017678 Y=0.49996103 Z=0.25017678 Sc2 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Np1 NPT= 781 R0=0.0500 RMT= 2.4000 Z: 93.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0. Z=0. MULT= 3 ISPLIT=-2 -4: X=0. Y=0.5000 Z=0. -4: X=0. Y=0. Z=0.5000 Sc3 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 0.000 0.000 1.000 1.000 0.000 0.000 0.000 1.000 0.000 ATOM -5: X=0.5000 Y=0.5000 Z=0. MULT= 3 ISPLIT=-2 -5: X=0. Y=0.5000 Z=0.5000 -5: X=0.5000 Y=0. Z=0.5000 Sc4 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 Sc5 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.12735914 Y=0.12735914 Z=0.87264086 MULT= 4 ISPLIT= 4 -7: X=0.12735914 Y=0.87264086 Z=0.12735914 -7: X=0.87264086 Y=0.12735914 Z=0.12735914 -7: X=0.87264086 Y=0.87264086 Z=0.87264086 Pd1 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0 LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503 -0.4082483 0.7071068 0.5773503 -0.8164966 0.000-0.5773503 ATOM -8: X=0.62465556 Y=0.12525350 Z=0.87474650 MULT=12 ISPLIT= 8 -8: X=0.12525350 Y=0.3753 Z=0.12525350 -8: X=0.62465556 Y=0.87474650 Z=0.12525350 -8: X=0.87474650 Y=0.62465556 Z=0.12525350 -8: X=0.3753 Y=0.87474650 Z=0.87474650 -8: X=0.87474650 Y=0.3753 Z=0.87474650 -8: X=0.3753 Y=0.12525350 Z=0.12525350 -8: X=0.12525350 Y=0.62465556 Z=0.87474650 -8: X=0.12525350 Y=0.12525350 Z=0.3753 -8: X=0.12525350 Y=0.87474650 Z=0.62465556 -8: X=0.87474650 Y=0.87474650 Z=0.3753 -8: X=0.87474650 Y=0.12525350 Z=0.62465556 Pd2 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 0.7071068 0.7071068 0.000-0.7071068 0.7071068 ATOM -9: X=0.62459228 Y=0.62459228 Z=0.87504502 MULT=12 ISPLIT= 8 -9: X=0.62459228 Y=0.37540772 Z=0.12495498 -9: X=0.87504502 Y=0.62459228 Z=0.62459228 -9: X=0.37540772 Y=0.37540772 Z=0.87504502 -9: X=0.62459228 Y=0.12495498 Z=0.37540772 -9: X=0.37540772 Y=0.62459228 Z=0.12495498 -9: X=0.12495498 Y=0.37540772 Z=0.62459228 -9: X=0.37540772 Y=0.87504502 Z=0.37540772 -9: X=0.87504502 Y=0.37540772 Z=0.37540772 -9: X=0.37540772 Y=0.12495498 Z=0.62459228 -9: X=0.12495498 Y=0.62459228 Z=0.37540772 -9: X=0.62459228 Y=0.87504502 Z=0.62459228 Pd3 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0 LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -10: X=0.62497918 Y=0.62497918 Z=0.37502082 MULT= 4 ISPLIT= 4 -10: X=0.62497918 Y=0.37502082 Z=0.62497918 -10: X=0.37502082 Y=0.62497918 Z=0.62497918 -10: X=0.37502082 Y=0.37502082 Z=0.37502082 Pd4 NPT= 781 R0=0.1000 RMT= 2.
[Wien] Fwd: Error in lapwdm in GGA+U approach
-- Forwarded message -- From: mitra narimani <m.nariman...@gmail.com> Date: 2016-04-13 13:02 GMT+04:30 Subject: Fwd: Error in lapwdm in GGA+U approach To: wien@zeus.theochem.tuwien.ac.at -- Forwarded message -- Subject: Error in lapwdm in GGA+U approach To: wien@zeus.theochem.tuwien.ac.at and my first case.struct is: ScPdBi P LATTICE,NONEQUIV.ATOMS: 15215_P-43m MODE OF CALC=RELA unit=bohr 24.677566 24.677566 24.677566 90.00 90.00 90.00 ATOM -1: X=0.25049013 Y=0.25049013 Z=0.1196 MULT=12 ISPLIT= 8 -1: X=0.25049013 Y=0.74950987 Z=0.8804 -1: X=0.1196 Y=0.25049013 Z=0.25049013 -1: X=0.74950987 Y=0.74950987 Z=0.1196 -1: X=0.25049013 Y=0.8804 Z=0.74950987 -1: X=0.74950987 Y=0.25049013 Z=0.8804 -1: X=0.8804 Y=0.74950987 Z=0.25049013 -1: X=0.74950987 Y=0.1196 Z=0.74950987 -1: X=0.1196 Y=0.74950987 Z=0.74950987 -1: X=0.74950987 Y=0.8804 Z=0.25049013 -1: X=0.8804 Y=0.25049013 Z=0.74950987 -1: X=0.25049013 Y=0.1196 Z=0.25049013 Sc1 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -2: X=0.25017678 Y=0.25017678 Z=0.49996103 MULT=12 ISPLIT= 8 -2: X=0.25017678 Y=0.74982322 Z=0.50003897 -2: X=0.49996103 Y=0.25017678 Z=0.25017678 -2: X=0.74982322 Y=0.74982322 Z=0.49996103 -2: X=0.25017678 Y=0.50003897 Z=0.74982322 -2: X=0.74982322 Y=0.25017678 Z=0.50003897 -2: X=0.50003897 Y=0.74982322 Z=0.25017678 -2: X=0.74982322 Y=0.49996103 Z=0.74982322 -2: X=0.49996103 Y=0.74982322 Z=0.74982322 -2: X=0.74982322 Y=0.50003897 Z=0.25017678 -2: X=0.50003897 Y=0.25017678 Z=0.74982322 -2: X=0.25017678 Y=0.49996103 Z=0.25017678 Sc2 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 ATOM 3: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Np1 NPT= 781 R0=0.0500 RMT= 2.4000 Z: 93.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0. Z=0. MULT= 3 ISPLIT=-2 -4: X=0. Y=0.5000 Z=0. -4: X=0. Y=0. Z=0.5000 Sc3 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 0.000 0.000 1.000 1.000 0.000 0.000 0.000 1.000 0.000 ATOM -5: X=0.5000 Y=0.5000 Z=0. MULT= 3 ISPLIT=-2 -5: X=0. Y=0.5000 Z=0.5000 -5: X=0.5000 Y=0. Z=0.5000 Sc4 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 Sc5 NPT= 781 R0=0.5000 RMT= 2.4000 Z: 21.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0.12735914 Y=0.12735914 Z=0.87264086 MULT= 4 ISPLIT= 4 -7: X=0.12735914 Y=0.87264086 Z=0.12735914 -7: X=0.87264086 Y=0.12735914 Z=0.12735914 -7: X=0.87264086 Y=0.87264086 Z=0.87264086 Pd1 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0 LOCAL ROT MATRIX: -0.4082483-0.7071068 0.5773503 -0.4082483 0.7071068 0.5773503 -0.8164966 0.000-0.5773503 ATOM -8: X=0.62465556 Y=0.12525350 Z=0.87474650 MULT=12 ISPLIT= 8 -8: X=0.12525350 Y=0.3753 Z=0.12525350 -8: X=0.62465556 Y=0.87474650 Z=0.12525350 -8: X=0.87474650 Y=0.62465556 Z=0.12525350 -8: X=0.3753 Y=0.87474650 Z=0.87474650 -8: X=0.87474650 Y=0.3753 Z=0.87474650 -8: X=0.3753 Y=0.12525350 Z=0.12525350 -8: X=0.12525350 Y=0.62465556 Z=0.87474650 -8: X=0.12525350 Y=0.12525350 Z=0.3753 -8: X=0.12525350 Y=0.87474650 Z=0.62465556 -8: X=0.87474650 Y=0.87474650 Z=0.3753 -8: X=0.87474650 Y=0.12525350 Z=0.62465556 Pd2 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 0.7071068 0.7071068 0.000-0.7071068 0.7071068 ATOM -9: X=0.62459228 Y=0.62459228 Z=0.87504502 MULT=12 ISPLIT= 8 -9: X=0.62459228 Y=0.37540772 Z=0.12495498 -9: X=0.87504502 Y=0.62459228 Z=0.62459228 -9: X=0.37540772 Y=0.37540772 Z=0.87504502 -9: X=0.62459228 Y=0.12495498 Z=0.37540772 -9: X=0.37540772 Y=0.62459228 Z=0.12495498 -9: X=0.12495498 Y=0.37540772 Z=0.62459228 -9: X=0.37540772 Y=0.87504502 Z=0.37540772 -9: X=0.87504502 Y=0.37540772 Z=0.37540772 -9: X=0.37540772 Y=0.12495498 Z=0.62459228 -9: X=0.12495498 Y=0.62459228 Z=0.37540772 -9: X=0.62459228 Y=0.87504502 Z=0.62459228 Pd3 NPT= 781 R0=0.1000 RMT= 2.3000 Z: 46.0 LOCAL ROT MATRIX: 0.000-0.7071068-0.7071068 0.000-0.7071068 0.7071068 -1.000 0.000 0.000 ATOM -10: X=0.62497918 Y=0.62497918 Z=0.37502082 MULT= 4 ISPLIT= 4 -10: X=0.62497918 Y=0.37502082 Z=0.62497918 -10: X=0.37502082 Y=0.62497918 Z=0.62497918 -10: X=0.37502082 Y=0.37502082 Z=0.3750208
[Wien] Error in LAPWdm
Hi dear all, I have a problem about my case in GGA+U calculations. My case is Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is in presence of spin-orbit interaction. I had an Error in lapwdm in first sycle of my calculations. I referenced to this link in mailinglist : " http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12584.html; to solve my problem but when I run spin-orbit interaction and I answer to these questions: Do you have a spinpolarize case?(y/N) yes Do you want to use the new struct for SO calulations?(y/N) yes according to above link, I have an Error in second sycle of my calulations: Error in LAPW1 'SELECT' - no energy limits found for atom 1 L=0 'SELECT' - E-bottom -200. E-top -4.76080 please help and guide me about this problem. Thank you very much ___ 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] please help about error in lapwdm in GGA+U approach
Hi dear wien users When I run my calculations in GGA+U approach, I contact to a problem in first sycle of my run: error in lapwdm my calculations are in presence of spin orbit interaction and my case is Np0.03Sc0.97PdBi. I send this email for the second time, please help and guide me to solve this problem. Thank you very much ___ 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 LAPWdm in GGA+U approach
Hi dear Gavin abo I sent for you 3 email including case.inso and case.struct and version of wien which I run with, but you did not any reply. please help and guid me about this error ___ 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 mBJ
Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore with 'CORE' - NSTOP= 362 positive eigenvalue for 4D Atom: 0 La1 'CORE' - Try to apply a potential shift in case.inc in lcore.error file and STOP in MINI, FORCES small in mini.error file Please help me to solve these errors. Best regard. ___ 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] (no subject)
I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ 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 mBJ
I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ 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 mBJ
Thank you for your response. But I have some questions? you say that the mBJ is not technologically appropriate for monolayers or nanolayers with vacuum. Are the results of mBJ for these cases unreliable? If we remove case.in0_grr and correct the value in case.grr, are the results unreliable again?And if your response is positive so what is the appropriate exchange correlation potential for these cases? ___ 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] Carrier concentration in BoltzTrap
Hello dear Wien2k users I want obtain the changes of Seebeck coefficient versus temperature in the special carrier concentration. Does anybody know how to get the carrier concentration (n or p) in cm-3 for the strucure and what changes must be done in case. intranse for this purpose. please help me. ___ 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 bar and systematic and statistical error
Hello wien users I have a question about the error bar in the band structure of monolayers? How we can calculate the error bar in band structure? How can we calculate the possible systematical/statistical error for the DFT simulations. My calculations are based on DFT by wien2k within only GGA and I don't have any experimental results to compare with. I referred to the article with the title of "Error estimates for density functional theory prediction of surface energy and work function" but I didn't obtain any result about the calculation procedure of band structure error bar. Could you help me please? ___ 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 bar and systematic and statistical error
Thank you for your response but I mentioned that I don't have any experimental results to compare with. Do you mean I must also do my calculations within LDA and compare the results with our previous results? On Mon, Nov 4, 2019, 19:23 mitra narimani wrote: > Hello wien users > I have a question about the error bar in the band structure of monolayers? > How we can calculate the error bar in band structure? How can we calculate > the possible systematical/statistical error for the DFT simulations. My > calculations are based on DFT by wien2k within only GGA and I don't have > any experimental results to compare with. I referred to the article with > the title of "Error estimates for density functional theory prediction of > surface energy and work function" but I didn't obtain any result about the > calculation procedure of band structure error bar. Could you help me please? > ___ 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
