Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Thanks a lot sir ... On Wed, May 25, 2016 at 4:50 PM, Yedu Kondalu <nykond...@gmail.com> wrote: > Dear sir, > > Thank you for your suggestions. Shall we proceed by ignoring this > warning for TB-mBJ calculation followed by BS, DOS and optical properties ? > > Regards > N. Yedukondalu > ACRHEM, UOH, India > > > On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu <nykond...@gmail.com> > wrote: > >> Dear Prof. P. Blaha and L. Marks, >> >>Thank you so much your quick replies. We did not do any >> optimization/minimization of positions of atoms for the investigate >> compound. We performed on the scf followed by mBJ calculation. >> >> The calculation steps are as follows. >> >> 1. We have considered the experimental data and generated the structure >> file >> >> 2. Run the scf calculation using PBE-GGA functional (run_lapw -p) >> >> 3. grep :ENE *.scf and output is as follows >> :ENE : ** TOTAL ENERGY IN Ry = -238079.63530762 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.59196930 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.53399613 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.49597756 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.48895398 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47569936 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47476139 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47440358 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47403481 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47393279 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47382999 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47378943 >> :ENE : ** TOTAL ENERGY IN Ry = -238079.47377872 >> >> 4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1 >> >> 5. init_mbj_lapw -> chosen 0 for original mBJ parametrization >> >> 6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor >> 0.2 -> 0.3 >> >> 7. run_lapw -p -NI -i 100 and the output is as follows >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.78050225 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.29287377 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.99063087 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.77789778 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.64136096 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.53375209 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.47426784 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.41719973 >> >> -- >> warning started from the initial step of mbJ calculation and remains till >> end of the calculation. >> >> The corresponding warning printed in the scf file given as follows >> >> grep -e :WARN *.scf >> >> :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: >> 0.1330 mRy/bohr >> :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: >> 0.1299 mRy/bohr >> :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: >> 0.3154 mRy/bohr >> :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: >> 0.2658 mRy/bohr >> :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: >> 0.2669 mRy/bohr >> :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: >> 0.3118 mRy/bohr >> >> >> >> Also the experimental structure file is attached for your kind reference. >> Please find the attachment. >> >> Kindly help us in resolving the above issue. >> >> Thanking you sir, >> >> Regards >> N. Yedukondalu, >> ACRHEM, UOH, India >> >> On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <nykond...@gmail.com> >> wrote: >> >>> Dear sir, >>> >>>Here are the warning in the SCF file while running TB-mBJ calculation. >>> >>> grep -e :WARN *.scf >>> >>> :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: >>> 0.1184 mRy/bohr >>> :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: >>> 0.3456 mRy/bohr >>> :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: >>> 0.2879 mRy/bohr >>> :WA
Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Dear sir, Thank you for your suggestions. Shall we proceed by ignoring this warning for TB-mBJ calculation followed by BS, DOS and optical properties ? Regards N. Yedukondalu ACRHEM, UOH, India On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu <nykond...@gmail.com> wrote: > Dear Prof. P. Blaha and L. Marks, > >Thank you so much your quick replies. We did not do any > optimization/minimization of positions of atoms for the investigate > compound. We performed on the scf followed by mBJ calculation. > > The calculation steps are as follows. > > 1. We have considered the experimental data and generated the structure > file > > 2. Run the scf calculation using PBE-GGA functional (run_lapw -p) > > 3. grep :ENE *.scf and output is as follows > :ENE : ** TOTAL ENERGY IN Ry = -238079.63530762 > :ENE : ** TOTAL ENERGY IN Ry = -238079.59196930 > :ENE : ** TOTAL ENERGY IN Ry = -238079.53399613 > :ENE : ** TOTAL ENERGY IN Ry = -238079.49597756 > :ENE : ** TOTAL ENERGY IN Ry = -238079.48895398 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47569936 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47476139 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47440358 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47403481 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47393279 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47382999 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47378943 > :ENE : ** TOTAL ENERGY IN Ry = -238079.47377872 > > 4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1 > > 5. init_mbj_lapw -> chosen 0 for original mBJ parametrization > > 6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor 0.2 > -> 0.3 > > 7. run_lapw -p -NI -i 100 and the output is as follows > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.78050225 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.29287377 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.99063087 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.77789778 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.64136096 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.53375209 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.47426784 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.41719973 > > -- > warning started from the initial step of mbJ calculation and remains till > end of the calculation. > > The corresponding warning printed in the scf file given as follows > > grep -e :WARN *.scf > > :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: > 0.1330 mRy/bohr > :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: > 0.1299 mRy/bohr > :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: > 0.3154 mRy/bohr > :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: > 0.2658 mRy/bohr > :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: > 0.2669 mRy/bohr > :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: > 0.3118 mRy/bohr > > > > Also the experimental structure file is attached for your kind reference. > Please find the attachment. > > Kindly help us in resolving the above issue. > > Thanking you sir, > > Regards > N. Yedukondalu, > ACRHEM, UOH, India > > On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <nykond...@gmail.com> wrote: > >> Dear sir, >> >>Here are the warning in the SCF file while running TB-mBJ calculation. >> >> grep -e :WARN *.scf >> >> :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: >> 0.1184 mRy/bohr >> :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: >> 0.3456 mRy/bohr >> :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: >> 0.2879 mRy/bohr >> :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: >> 0.1170 mRy/bohr >> :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: >> 0.2888 mRy/bohr >> :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: >> 0.3401 mRy/bohr >> >> >> grep :ENE *.scf >> >> :ENE : ** TOTAL ENERGY IN Ry = -238077.92106926 >> :ENE : ** TOTAL ENERGY IN Ry = -238077.88615877 >> :ENE : ** TOTAL ENERGY IN Ry = -238077.83389420
Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Dear Prof. P. Blaha and L. Marks, Thank you so much your quick replies. We did not do any optimization/minimization of positions of atoms for the investigate compound. We performed on the scf followed by mBJ calculation. The calculation steps are as follows. 1. We have considered the experimental data and generated the structure file 2. Run the scf calculation using PBE-GGA functional (run_lapw -p) 3. grep :ENE *.scf and output is as follows :ENE : ** TOTAL ENERGY IN Ry = -238079.63530762 :ENE : ** TOTAL ENERGY IN Ry = -238079.59196930 :ENE : ** TOTAL ENERGY IN Ry = -238079.53399613 :ENE : ** TOTAL ENERGY IN Ry = -238079.49597756 :ENE : ** TOTAL ENERGY IN Ry = -238079.48895398 :ENE : ** TOTAL ENERGY IN Ry = -238079.47569936 :ENE : ** TOTAL ENERGY IN Ry = -238079.47476139 :ENE : ** TOTAL ENERGY IN Ry = -238079.47440358 :ENE : ** TOTAL ENERGY IN Ry = -238079.47403481 :ENE : ** TOTAL ENERGY IN Ry = -238079.47393279 :ENE : ** TOTAL ENERGY IN Ry = -238079.47382999 :ENE : ** TOTAL ENERGY IN Ry = -238079.47378943 :ENE : ** TOTAL ENERGY IN Ry = -238079.47377872 4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1 5. init_mbj_lapw -> chosen 0 for original mBJ parametrization 6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor 0.2 -> 0.3 7. run_lapw -p -NI -i 100 and the output is as follows :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.78050225 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237914.29287377 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.99063087 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.77789778 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.64136096 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.53375209 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.47426784 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.41719973 -- warning started from the initial step of mbJ calculation and remains till end of the calculation. The corresponding warning printed in the scf file given as follows grep -e :WARN *.scf :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1330 mRy/bohr :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.1299 mRy/bohr :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: 0.3154 mRy/bohr :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: 0.2658 mRy/bohr :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: 0.2669 mRy/bohr :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: 0.3118 mRy/bohr Also the experimental structure file is attached for your kind reference. Please find the attachment. Kindly help us in resolving the above issue. Thanking you sir, Regards N. Yedukondalu, ACRHEM, UOH, India On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu <nykond...@gmail.com> wrote: > Dear sir, > >Here are the warning in the SCF file while running TB-mBJ calculation. > > grep -e :WARN *.scf > > :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: > 0.1184 mRy/bohr > :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: > 0.3456 mRy/bohr > :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: > 0.2879 mRy/bohr > :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: > 0.1170 mRy/bohr > :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: > 0.2888 mRy/bohr > :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: > 0.3401 mRy/bohr > > > grep :ENE *.scf > > :ENE : ** TOTAL ENERGY IN Ry = -238077.92106926 > :ENE : ** TOTAL ENERGY IN Ry = -238077.88615877 > :ENE : ** TOTAL ENERGY IN Ry = -238077.83389420 > :ENE : ** TOTAL ENERGY IN Ry = -238077.80209222 > :ENE : ** TOTAL ENERGY IN Ry = -238077.79086646 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77803982 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77699976 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77646892 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77629528 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77610768 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77607630 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77603251 > :ENE : ** TOTAL ENERGY IN Ry = -238077.77601900 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.10481970 > :ENE : *WARNING** TOTAL ENERG
Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Dear sir, Here are the warning in the SCF file while running TB-mBJ calculation. grep -e :WARN *.scf :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1184 mRy/bohr :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.3456 mRy/bohr :WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: 0.2879 mRy/bohr :WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: 0.1170 mRy/bohr :WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: 0.2888 mRy/bohr :WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: 0.3401 mRy/bohr grep :ENE *.scf :ENE : ** TOTAL ENERGY IN Ry = -238077.92106926 :ENE : ** TOTAL ENERGY IN Ry = -238077.88615877 :ENE : ** TOTAL ENERGY IN Ry = -238077.83389420 :ENE : ** TOTAL ENERGY IN Ry = -238077.80209222 :ENE : ** TOTAL ENERGY IN Ry = -238077.79086646 :ENE : ** TOTAL ENERGY IN Ry = -238077.77803982 :ENE : ** TOTAL ENERGY IN Ry = -238077.77699976 :ENE : ** TOTAL ENERGY IN Ry = -238077.77646892 :ENE : ** TOTAL ENERGY IN Ry = -238077.77629528 :ENE : ** TOTAL ENERGY IN Ry = -238077.77610768 :ENE : ** TOTAL ENERGY IN Ry = -238077.77607630 :ENE : ** TOTAL ENERGY IN Ry = -238077.77603251 :ENE : ** TOTAL ENERGY IN Ry = -238077.77601900 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.10481970 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.58423592 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.26250577 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.04291171 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.89361189 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.78337650 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.70786686 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.64791205 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.60856615 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.57382848 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.55377846 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.53263201 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.52423892 :ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.51178371 .. .. Best regards N. Yedukondalu ACRHEM, University of Hyderabad. Hyderabad, India. On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu <nykond...@gmail.com> wrote: > Dear Prof. P. Blaha and wien2k users, > >We are doing electronic structure calculations for MX2 type compound. > As a first step we performed the scf calculation and it is completed > successfully without any warning in the total energy. As a next step, we > did TB-mBJ calculation to get reliable band gap. However, we end up with > warnings in scf file for the total energies till end of the calculations. > > We also attempted to solve this problem by following some > suggestions from you previously for HfO2 system ( > http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings) > but still warning remains the same. So, we kindly request you to suggest us > a way to solve this problem. > > We also attached the structure file for your kind reference. Please find > the attachment. > > Thanking you sir, > > Best regards > N. Yedukondalu > ACRHEM, University of Hyderabad. > Hyderabad, India. > > > > > > -- Regards Neelam Yedukondalu, Research scholar C/O Dr. G. S. Vaitheeswaran ACRHEM, University of Hyderabad Hyderabad - 500046, A.P, India. Mobile No : 9490782129 ___ 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] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation
Dear Prof. P. Blaha and wien2k users, We are doing electronic structure calculations for MX2 type compound. As a first step we performed the scf calculation and it is completed successfully without any warning in the total energy. As a next step, we did TB-mBJ calculation to get reliable band gap. However, we end up with warnings in scf file for the total energies till end of the calculations. We also attempted to solve this problem by following some suggestions from you previously for HfO2 system ( http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings) but still warning remains the same. So, we kindly request you to suggest us a way to solve this problem. We also attached the structure file for your kind reference. Please find the attachment. Thanking you sir, Best regards N. Yedukondalu ACRHEM, University of Hyderabad. Hyderabad, India. WTe2.struct Description: Binary data ___ 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] Optical properties of a triclinic crystal system
Dear users and experts, In order to calculate the optical properties (such as dielectric function, refractive index, absorption etc.) for a triclinic crystal system along the possible crystallographic directions, what are all the choices I should specify or include in the following case.inop file (The case.inop file is given for hexagonal or tetragonal system) 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX 2 number of choices (columns in *outmat): 2: hex or tetrag. case 1 Re xx 3 Re zz OFF ON/OFF writes MME to unit 4 Choices: 1..Re xx 2..Re yy 3..Re zz 4..Re xy 5..Re xz 6..Re yz 7..Im xy 8..Im xz 9..Im yz Thanks in advance. Regards Yedukondalu, N. ___ 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] Calculation of optical properties by including Spin-orbit interaction-reg.
Dear Prof. Peter Blaha and Wien users, In order to calculate optical properties of a material by including spin-orbit coupling, I used the following steps. x kgen x lapw1 x lapwso x lapw2 -fermi -so x optic -so x joint x kram After completion of x optic -so step, I got the case.symmat file, which contains the following information in it. 3 Re xxRe yyRe zz ALL KP: 1 NEMIN NEMAX : 1 100 dE: -5.0 5.0 K: 1 1 1 NaN NaN NaN 1 2 0.00E+00 0.00E+00 0.00E+00 1 3 NaN NaN NaN 1 4 NaN NaN NaN 1 5 NaN NaN NaN 1 6 NaN NaN NaN 1 7 NaN NaN NaN 1 8 NaN NaN NaN 1 9 NaN NaN NaN 1 10 NaN NaN NaN 1 11 NaN NaN NaN 1 12 NaN NaN NaN 1 13 NaN NaN NaN 1 14 NaN NaN NaN 1 15 NaN NaN NaN .. .. so on. How to rectify this problem ? Thanks in advance Regards Yedukondalu. N ___ 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] PW91 exchange-correlation functional indxc in case.in0-reg
Dear users and experts, We are doing electronic structure calculations using Wien2k. In order to get reliable energy bands for semiconductors/insulators, we are using TB-mBJ functional. To perform TB-mBJ calculations first one has to do scf with standard LDA/GGA functional and then to continue with TB-mBJ potential. However, GGA consists of various kinds of parametrization such as PBE (13), PBESol (19), WC (11), PW91, etc. Now, what is the index number of PW91 in case.in0 file same as other mentioned ? Shall we do scf calculation with PW91 and continue with TB-mBJ calculations ? Thanks in advance Regards KONDAL ___ 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 lapw2 running DOS calculation in parallel mode.
Dear Prof. Peter Blaha, Thank you very much for your suggestion and the problem is resolved. Thanking you sir, Regards Yedukondalu ___ 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 lapw2 running DOS calculation in parallel mode.
Dear Prof. Peter Blaha, I want to do a DOS calculation for a compound, First I ran SCF calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to calculate DOS with same configuration 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. But the job terminates with an error in Lapw2.error file. The error is the following *Error in LAPW2 * * 'LAPW2' - can't open unit: 30** 'LAPW2' - filename: case.energy_5 * Please suggest me how to rectify above error ? Thanks in advance Regards Yedukondalu ___ 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 lapw2 running DOS calculation in parallel mode reg.
Dear experts and users, I am running a DOS calculation after SCF using 4 x 8 (= 32 processors) in my HPC. While running the job with same 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2. The error is the following Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' -filename: KP.energy_5 Please suggest me how to rectify above error ? Thanks in advance Regards Yedukondalu ___ 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] Inclusion f-states for La atom reg.
Dear all, I am working on La based compounds. I want to investigate the properties of these compounds with and without inclusion of f-states for La atom. I made the the following changes in the case.inst file to include f-states for La-atom. La Xe *3* *4, 3,0.0 N 4, 3,0.0 N * 5, 2,1.0 N 5, 2,0.0 N 6,-1,1.0 N 6,-1,1.0 N I want to confirm myself , it is correct or not ? Can some one help me in this regard. Thanks in advance Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121122/322d7a83/attachment.htm
[Wien] EV-GGA reg.
Dear all, I found the following lines from forum 15: EV93-GGA for exchange and PW91-GGA for correlation 25: EV93-GGA for exchange and LDA for correlation I have following questions regarding EV-GGA. In order to perform 15: EV93-GGA calculation, first I need to run scf calculation with PW91-GGA then save the calculation and continue with 15 in case.in0 (run_lapw -NI) (or) some other way ?? Can some body explain in detail ... Thanks in advance Regards KONDAL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121122/a3105042/attachment.htm
[Wien] EV-GGA reg
Dear Prof. F. Tran, Thankyou very much for your quick reply, Initialise the calculation (init_lapw) with any other exchange-correlation (xc) functional, replace the xc functional by 15, then start running the calculation. (If I am understand correctly). Thanking you sir, Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121122/851dd1f7/attachment.htm
[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K
Dear Prof. P. Blaha and users, Thank you very much for your reply. The job failed in the 1st iteration itself. However, LAPW0 and LAPW1 ENDS successfully for the 1st iteration. But the eigen values corresponds to LAPW1 are not printed in case.scf1 using 12.1. But, When I stopped the calculation in the first iteration after LAPW1 END using 11.1 version, it prints eigen values. Here I gave the case.scf1 of the two versions (12.1 and 11.1) of same compound. *output of case.scf1 using 12.1:* K= 0.0 0.0 0.01 :RKM : MATRIX SIZE 429LOs: 36 RKM= 6.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :KPT : NUMBER OF K-POINTS:45 *output of case.scf1 using 11.1*: K= 0.0 0.0 0.01 :RKM : MATRIX SIZE 473LOs: 36 RKM= 6.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG1: -1.6898027 -1.6758041 -1.3960105 -1.3940516 -0.8205742 :EIG6: -0.7942918 -0.6024596 -0.6024596 -0.5845062 -0.5825610 :EIG00011: -0.5825610 -0.5702513 -0.0748293 -0.0664489 -0.0625476 :EIG00016: -0.0625476 -0.0202695 -0.02026950.0288059 0.0527320 :EIG00021: 0.05273200.10186430.10186430.1060363 0.5065079 :EIG00026: 0.56310770.62387850.62984030.6487253 0.6860901 :EIG00031: 0.71574050.76122910.76122910.7680134 0.8013418 :EIG00036: 0.80134180.89115690.92990600.9410994 0.9888646 :EIG00041: 0.98886461.00587221.00587221.0533066 1.0533066 :EIG00046: 1.06352281.07721851.08048221.0868166 1.0982718 :EIG00051: 1.09827181.15379721.24345911.2434591 1.2550324 :EIG00056: 1.25503241.31724081.33475441.3767220 1.3930606 :EIG00061: 1.39306061.40575901.44847451.5276483 1.5661058 :EIG00066: 1.62707771.74150531.74150531.7917379 1.7917379 :EIG00071: 1.79300531.87051001.89282701.9223032 1.9816030 :EIG00076: 1.98160302.01318422.01318422.0281236 2.0281236 :EIG00081: 2.05266752.05867142.06624022.0802007 2.0820694 :EIG00086: 2.17287632.17570312.31253302.3272525 2.3320313 :EIG00091: 2.33203132.36708522.3670852 :KPT : NUMBER OF K-POINTS:45 Does this is the reason for job failure in the 1st iteration ? Thanks in advance .. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121002/22953a99/attachment.htm
[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K
Dear Prof. Blaha, I have checked case.scf1 and case.output1 and observed that no eigen values printed in case.scf1 after LAPW1 END and WARPING = NaN instead of a finite value in case.output1, which leads to fail the job without performing LAPW2 step in the first iteration. How to rectify this problem ? I didn't face this problem very few cases but most of the cases (about 15 compounds) I come across this problem. In the previous mail the matrix size is same in two versions of the WIEN2k, its a typo error when I copied from the terminal (sorry for the typo error). Thanking you sir, Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121002/6fda91cd/attachment.htm
[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K
Dear Prof. Blaha, Thank you vey much your suggestions. We have used FFTW3 for fftwpack library and the problem for NANs for the WARPING are solved. The calculations are running fine. Thanking you sir. Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121002/3a7c7485/attachment.htm
[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K
Dear Prof. Stefaan Cottenier,* *Thank you vey much for checking my input files. We have used FFTW3 for fftwpack library and the problem for NANs for the WARPING are solved. I checked for TiC also all the calculations are running fine. Thanking you sir. Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121002/e88de26f/attachment.htm
[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K
Dear users and experts, So far, we are doing calculations using WIEN2k 11.1 version and we updated to the latest version of WIEN2k 12.1. Using 12.1 version, the calculations are not terminated in the 1st iteration (we checked for few compounds) by giving the following error. While the same case.struct file is used for the calculations in WIEN2k 11.1 and the scf calculation completed successfully. As an example I attached one structure file, which is giving the following error. hup: Command not found. LAPW0 END LAPW1 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw2 004383C8 fermi_tetra_ 518 fermi_tmp_.F lapw2 0043799C fermi_111 fermi_tmp_.F lapw2 00467E7B MAIN__278 lapw2_tmp_.F lapw2 00403CAC Unknown Unknown Unknown libc.so.6 2AFB29215D8E Unknown Unknown Unknown lapw2 00403BA9 Unknown Unknown Unknown stop error Can you please help me to get out of this problem ? Thanks in advance. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121001/e15286cf/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: BaFCl.struct Type: application/octet-stream Size: 2471 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121001/e15286cf/attachment.dll
[Wien] Thin film calculations using wien2k Reg.
Dear all, So far, we are dealing with bulk material (crystalline solids) properties such as electronic structure and optical properties using wien2k. Now, we are trying to calculate same properties for thin films. As a first step, we need to generate case.struct for the thin film. For this, we have searched in wien2k forum to do these kind of calculations, we didn't find any tutorial type input for thin film structure file. As a beginners, We need some basic guidelines to build the thin film structure file. So, We are requesting some one to provide the preliminary details to do so. What are all the changes in structure file from bulk to thin films ???* * Thanks in advance Regards KONDAL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/58dab338/attachment.htm
[Wien] Installation of parallel version of Wien2k-12.1 : Reg.
Dear all, We are running Wien2k11 version in complete parallel and presently trying to install Wien2k-12.1 in parallel. While installing, we have error in SRC_lapw0. i.e. * fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':** fft_modules.F:(.text+0x37): undefined reference to `fftw_mpi_init'** fft_modules.F:(.text+0xbb): undefined reference to `fftw_mpi_local_size_3d_f03'** fft_modules.F:(.text+0xcc): undefined reference to `fftw_alloc_complex'** fft_modules.o: In function `fftw_parallel_mp_c3fft_':** fft_modules.F:(.text+0x9d1): undefined reference to `fftw_mpi_execute_dft'** fft_modules.F:(.text+0x1147): undefined reference to `fftw_mpi_execute_dft'** fft_modules.F:(.text+0x2946): undefined reference to `fftw_mpi_plan_dft_3d_f03'** fft_modules.F:(.text+0x3129): undefined reference to `fftw_mpi_plan_dft_3d_f03'** make[1]: *** [lapw0_mpi] Error 1** make[1]: Leaving directory `/home/kondal/Wien2k12/SRC_lapw0'** make: *** [para] Error 2*
[Wien] Calculation of band gap using PBE0 and YS-PBE0
Dear all, We are trying to calculate the band gaps with hybrid functionals (PBE0 and YS-PBE0) implemented in Wien2k-12.1. For learing these calculations, we started with Si using indxc=13 in Si.in0, indxc=52 in Si.in0 grr and alpha=0.25. We performed the calculations by following the instructions given in user guide (Sec. 4.5.8) and the calculations were completed successfully, also, the band gap is improved. Now, I have the following queries, 1) The obtained band gap using above process is whether for PBE0 or YS-PBE0 ? 2) If possible, please give more detail steps for calculations for YS-PBE0 hybrid functional ( Because user guide having very less information regarding YS-PBE0) ? Thanks in advance Regards KONDAL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/b44ed111/attachment.htm
[Wien] Regarding monoclinic space group (C2/m)
Dear Wien2k users, we are using wien2k_11 version, in which the monoclinic space group 12 has only one space group i.e B2/m, but our crystal structure belongs to C2/m (12) space group, which is not available in this version of Wien2k. How to include the space group which we need ?? Thank you very in advance Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2030/187c252d/attachment.htm
[Wien] Problem with running scf calculation
Dear Wien2k users and experts, We run the scf calculation for simple azide using Wien2k_11 version. It stops with the following error after one iteration. we changed the energy range (Emin/Emax) in case.in1, still it remains same. can some one help me to rectify this proplem. hup: Command not found. LAPW0 END LAPW1 END FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *lapw2.error* contains the following information Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -11.99738 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF UPPER BOUND : 4.87510 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 22.0 'FERMI' - ADD 22.0 'FERMI' - SOS 0.........2290.063 'FERMI' - NOS ** Thank you very much in advance Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2029/6728c14c/attachment.htm
[Wien] How to include d and f-states in calculation ??
Dear Wien2k experts and users, I am running wien version 11. Iam new to wien2k, I want to treat both d and f electrons of X atom. I have some questions in this regard. *1*. How can I modify the case.inorb file to include d anf f - states ?? *2*. If the cell contains more than one formula unit, then how to treat(include d and f - states for the same type of atom) again ?? As an example, for two atoms of same type to include d and f-states *case.inorb* 1 2 0 nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 2 2 3iatom nlorb, lorb 2 2 2 3iatom nlorb, lorb 0.5000 1 0.500 0.0 U J 0.500 0.0 U J does this file works good or ?? *3*. How to fix the U parameters ?? *4*. Is it necessary to change the files called* case.ineece* and *case.indm * ?? *5*. If needed, What are all the changes should be ?? Can u please some body explain me in detail because I just started doing calculations of strongly correlated systems. Thank you very much in advance KONDAL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110720/128bff00/attachment.htm
[Wien] problem with running SCF
Dear all, This is N. Yedukondalu from uni. of Hyd. I have problem with doing scf calculation of tetragonal system. I got the following error in case.lapw1.error file. Can u please help me to get rid off the problem *Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 * Thankyou Neelam YeduKondalu University of hyderabad Hyderabad, INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110317/007555a8/attachment.htm
[Wien] problem with running TB-MBJ for band gaps.
Dear all .. This is Yedukondalu I tried to run TB-MBJ code for insulators to get band gap more accurately. But Iam getting the following error, Can u pls correct me ? hup: Command not found. Invalid null command. STOP LAPW0 END Invalid null command. At line 1653 of file lapw0.F (unit = 11, file = 'BaF2.r2v') Fortran runtime error: Constant string in input format (1X,,I10) ^ stop error Thank you -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110119/1ff4d9f0/attachment.htm
