[Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)
Dear WIEN2k developers and users, I am trying to calculate the band gaps with hybrid functionals (B3LYP and YS-PBE0) implemented in WIEN2k.I have read the article of Koller, Blaha and Tran which is published in J. Phys. Condens. Matter in 2013. I am concerning about getting the optimal value of alpha using WIEN2k. It is not obvious how to do that in the userguide. Please,if possible, give me more detail steps for optimizing the value of alpha in the hybrid functional using WIEN2k. Any kind of help will be grateful. With best regards M. Abu-Jafar ___ 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] Modified Becke Johnson parameter "c"
Dear Wien2k developers and users,Hi!I am concerning about getting the modified Becke Johnson parameter "C" from the Wien2k files. Thanks a lot in advance for your collaboration. With best regardsMohammed Abu-Jafar ___ 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] case.outpunn system error
Dear WIEN2k users,I have compiled the latest version of WIEN2k-14 on a Mac Os X 10.6.8. No errors in the compilation.I got an error while running the interface when I try to view outputnn.I got the following error: Can't read file //Users/mabujafar/WIEN2k/ScN-1/ScN-1.outputnn The file doesn't exist in the directory of ScN-1 Any help in fixing this erreor will be appreciated Moahmmed ___ 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] DOS-SO
Dear WIEN2k Users,I have calculated the band structure & electron charge density with spin orbit coupling(SOC) for ScN compound in RS structure without errors.When I calculate the DOS with SOC, I got the following: FERMI - Error0.045u 0.002s 0:00.04 100.0% 0+0k 0+40io 0pf+0wHow can I fix it ?Thanks a lot for your help.Mohammed ___ 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] mBJ
Dear WIEN2k users,I am doing mBJ calculations on ScN-RS.All the steps has been done without any problem.After changing PRATT mixing from 0.2 to .3 to --- 0.5 and run another scf cycle:run_lapw -NI -i 1I got the following: LAPW0 ENDforrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-1/ScN-1.vrespsumImage PC Routine Line Source lapw0 080FFF40 Unknown Unknown Unknownlapw0 080FE7D1 Unknown Unknown Unknownlapw0 080D346A Unknown Unknown Unknownlapw0 080AB5C2 Unknown Unknown Unknownlapw0 080BBA0D Unknown Unknown Unknownlapw0 080779B2 Unknown Unknown Unknownlapw0 08049C36 Unknown Unknown Unknownlibc.so.6 00642E16 Unknown Unknown Unknownlapw0 08049B61 Unknown Unknown Unknown > stop errorI need your help .Thank you very much in advance.Mohammed ___ 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] segmentation fault
Dear Gavin Abo and WIEN2k users, Thank you Gavin for your suggestion.x nn must be run without any error.I have compiled the latest version of WIEN2k-14 on a Mac Os X 10.6.8.The initializtion has been done without errors. When I submit the job(start SCF cycle), I got the following error: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw0 00010001B01B _energy_ 177 energy.F lapw0 000100055D68 _MAIN__ 2103 lapw0.F lapw0 0001119C Unknown Unknown Unknown lapw0 00011154 Unknown Unknown Unknown > stop error Thank you very much for your help in advance.Mohammed ___ 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] mBJ
Dear Tran and WIEN2k users,I have followed the procedure mentioned in the manual step by step.I have an old version.For sure I have run a regular initialization and scf cycle using LDA.I have generated the files case.inm_vresp and case.r2v too.I have run one more scf-cycle without errors in order to generate case.vresp* files and no errors shown up.To save LDA calculations I did "save_lapw -d pbe". After that I edit indxc=28 in the file case.in0 and then I did "cp case.in0 case.in0_grr" and change indxc in case.in0_grr to 50.At the end I have run another scf cycle and I got the following:[mabujafar@localhost ScN-3]$ run_lapw -NI -i 1 LAPW0 ENDforrtl: severe (24): end-of-file during read, unit 28, file /home/mabujafar/WIEN2k/ScN-3/ScN-3.vrespsumImage PC Routine Line Source lapw0 080FFF40 Unknown Unknown Unknownlapw0 080FE7D1 Unknown Unknown Unknownlapw0 080D346A Unknown Unknown Unknownlapw0 080AB5C2 Unknown Unknown Unknownlapw0 080BBA0D Unknown Unknown Unknownlapw0 080779B2 Unknown Unknown Unknownlapw0 08049C36 Unknown Unknown Unknownlibc.so.6 00642E16 Unknown Unknown Unknownlapw0 08049B61 Unknown Unknown Unknown > stop error You are right, the file case.vrespsum is still empty.How can I fix it?Thanks a lot for your answer.With best regardsMohammed ___ 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] [wien] DOS-SO
Dear Gavin,You are right.It has been done without errors.Thank you very much for your answer.With best regardsMohammed ___ 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] Segmentation fault
Dear Wien2k users,I have done the compilation of WIEN2k_14 on Mac without errors.I have run ScN in ZB structure without errors.When it comes to ScN in RS structure and in CsCl structure the program run one iteration and in the second iteration it stops and segmentation fault error appear. Do you have an idea about getting rid of this error?Thank you very much in advance.With best regardsMohammed | | | LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 2ETEST: .103965005000 CTEST: .9972254 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw0 00010001B919 _energy_ 177 energy.F lapw0 000100056B58 _MAIN__ 2103 lapw0.F lapw0 000112CC Unknown Unknown Unknown lapw0 00011284 Unknown Unknown Unknown > stop 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] uplapw2.error
Dear WIEN2k users, I am doing mBJ calculations for spinpolarized system.I got the following error after 12 cycles in the last step(runsp_lapw -i 160): in cycle 12 ETEST: .01090522 CTEST: .0915287 LAPW0 END LAPW0 END LAPW1 END LAPW1 ENDFERMI - Error > stop errorAfter searching in the error message, I found the following: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 24.35237 'FERMI' - ENERGY OF UPPER BOUND : 0.92842 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 24.35412 'FERMI' - ADD 23.64000 'FERMI' - SOS 0..........000 'FERMI' - NOS ** How can I remove this error?Thanks a lot in advance.With best regardsMohammed ___ 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] mBJ
Dear Developers and WIEN2k users,Hi!I have run WIEN2k for non-polarized ScN-ZB using LDA and using PBE-GGA to perform a mBJ calculation and I got two different energy band gaps.For ZB-LDA I got Eg=0.337 eV and for ZB-PBE-GGA I got Eg=0.078 eV. This is in conflict with what is written in the userguide. "run a regular initialization and SCF calculation using LDA or PBE (it does not matter at all which functional you choose)".Do you have any comment about that?Does that mean mBJ-LDA is better than mBJ-GGA ?Thank you very much in advance.Mohammed ___ 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] Chemical potental
Dear Wien2k users and developers,Hi,How can I calculate the chemical potential using WIEN2k code?Any help will be appreciated.With best regardsMohammed ___ 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] lapw1.error
Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error > stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go) > lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io > 3pf+0w > lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k > 3224+2504io 1pf+0w > stop error ---I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 ===How can I solve this error? Your help is so appreciated.With best regardsMohammed ___ 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] lapw1.error
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers for STO and 1.5 layer for LAO. I have saved the file and I have set automatically RMT and continue editing The initialization was Ok. ___ 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] lapw1.error
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also set automatically RMT and continue editing The initialization was Ok.Thank you very much for your help in advanceWith best regardsMohammed On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar wrote: Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error > stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go) > lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io > 3pf+0w > lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k > 3224+2504io 1pf+0w > stop error ---I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 ===How can I solve this error? Your help is so appreciated.With best regardsMohammed STO-LAO-interface-1.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
Re: [Wien] lapw1.error
Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also set automatically RMT and continue editing The initialization was Ok.Thank you very much for your help in advanceWith best regardsMohammed On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar wrote: Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error > stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go) > lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io > 3pf+0w > lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k > 3224+2504io 1pf+0w > stop error ---I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 ===How can I solve this error? Your help is so appreciated.With best regardsMohammed STO-LAO-interface-1.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
Re: [Wien] lapw1.error
Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the value of c.Thank you very much for your cooperation.With best regardsMohammed ___ 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] electron doping while maintaining the overall neutrality of the system
Dear WIEN2k developers and users,Hi, I am inquiring about the possibility of describing with WIEN2K a doped system by varying the total number of electrons (NE) while keeping the system neutral. In particular I found in the web that the electron number can be varied by changing the parameter NE in the file case.in2 and by setting +1 or -1 in the file case.inm . The question is: Does this procedure merely increment the NE leaving the system charged because of an unbalanced NE or a corresponding background charge is (or can be) introduced to balance the changed NE to leave the system neutral?Your help is highly appreciated.With best regardsMohammed ___ 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] potential well depth
Dear developers and Wien2k users,,Hi,Do you have an idea about implementing the potential well depth in eV and width with certain number of unit cells.Thank you very much in advanceWith best regardsMohammed ___ 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] potential well depth
Dear WINE2k developers and users,Hi,I am concerning about reading the value of the potential depth well from the DFT results ,for an example SrTiO3 compound in perovskite structure.How can I get it?Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed On Wednesday, February 25, 2015 8:09 AM, Mohammed Abujafar wrote: Dear developers and Wien2k users,,Hi,Do you have an idea about implementing the potential well depth in eV and width with certain number of unit cells.Thank you very much in advanceWith best regardsMohammed ___ 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] optimizing atomic positions
Dear WIEN2k users,Hi,I have optimized the atomic positions for the supercell with 54 atoms following the procedure in the UG as follows:== generate struct fileinit_lapwedit case.inm & put MSR1a run_lapw -fc 1 -min=== After 111 iterations I got the following errors: in cycle 111ETEST: .007097935000 CTEST: .1447170 LAPW0 END LAPW1 END LAPW2 END CORE END Mixer - Error. no feasible step small enough, check RMT and model > stop error I have noticed a difference between the procedure in the UG(section 5.3.2) and the file in $WIEN-ROOT/SRC_mixer/README_5.2.pdf . I have found later a new scheme in WIEN2k: Geometry minimizer via MSR1a (run_lapw) Which one do I have to follow? How to fix the error!Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed ___ 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] Optimization of atomic positions
Dear Prof. Blaha,Thank you very much for your help. I have run the scf without spin polarized, so I don't have case.scf2up. I have run the scf again by reducing the radii of La to 2.2 and Sr to 2.2 too, but unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles last time.Below is the whole information about my case: in cycle 21ETEST: 25.52337725 CTEST: 3.6470457 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 ENDLAPW2 - FERMI; weighs writtenL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B Errorcp: cannot stat ‘.in.tmp’: No such file or directory > stop > error– Summary of lapw2para: localhost user=1594.23 wallclock=1924.76** LAPW2 crashed!1594.890u 3.771s 3:20.78 796.2% 0+0k 37640+154536io 35pf+0werror: command /home/mabujafar/WIENROOT/lapw2para lapw2.def failed > stop > error--- cat lapw2.error ** testerror: Errorin Parallel LAPW2cat *scf2 :NOE : NUMBER OFELECTRONS = 797.000:FER : F E R M I -ENERGY(TETRAH.M.)= 0.4476991237:GMA : POTENTIALAND CHARGE CUT-OFF 14.00 Ry**.5 In case.scf2_1 , I got: QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3 Check forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for this ATOM and L (or use -in1new switch), checkRMTs !!! :WARN : QTL-B valueeq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3:WARN : You shouldchange the E-parameter for this atom and L-value in case.in1 (or trythe -in1new switch) In case.scf2_2, I got: QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3 Check forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for this ATOM and L (or use -in1new switch), checkRMTs !!! :WARN : QTL-B valueeq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3:WARN : You shouldchange the E-parameter for this atom and L-value in case.in1 (or trythe -in1new switch) In case .scf1 , I got : ATOMICSPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALLENERGY PARAMETER IS 0.4297 OVERALLBASIS SET ON ATOM IS LAPW:E0_0041: E( 0)= -2.9787 E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189 APW+lo:E0_0041: E( 0)= 0.8297 LOCALORBITAL:E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231 APW+lo:E1_0041: E( 1)= 0.8297 LOCALORBITAL:E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196 APW+lo ---grep :DIS17.5STO-2.5LAO-relax-2.scf :DIS : CHARGEDISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817:DIS : CHARGEDISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983:DIS : CHARGEDISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573:DIS : CHARGEDISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527:DIS : CHARGEDISTANCE (14.7193539 for atom 37 spin 1) 2.0327942:DIS : CHARGEDISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238:DIS : CHARGEDISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297:DIS : CHARGEDISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601:DIS : CHARGEDISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259:DIS : CHARGEDISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455:DIS : CHARGEDISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198:DIS : CHARGEDISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819:DIS : CHARGEDISTANCE (15.2104067 for atom 37 spin 1) 2.1584848:DIS : CHARGEDISTANCE (15.3089188 for atom 41 spin 1) 2.1840266:DIS : CHARGEDISTANCE (13.6517228 for atom 41 spin 1) 1.9725611 My group here asked me to do the electronic structure calculations for this interface.Before doing that I have to relax the atoms by optimizing the atomic positions.Thank you very much in advance.With best regardsMohammed ___ 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] Optimization of atomic positions
Dear Prof. Blaha,I have done the calculations for the two bulk structures successfully without any problem.This is the first time I am doing the calculations for the large supercell.What I have done is doing the initialization first and do what is mentioned in the wien2k interface : This will select "MSR1a" in case.inm and optimizepositions and charge density simultaneously in one (long) scf-run. At the same time I clicked on the parallel and optimize positions (MSR1a) Then I clicked on the Energy:Ry Force: mRy/au Charge:e After that I ran the scf cyle I will try to use a small model as you said and hoping that it will work. Thank you very much for your clarification. With best regardsMohammed On Tuesday, March 17, 2015 2:47 PM, Mohammed Abujafar wrote: Dear Prof. Blaha,Thank you very much for your help. I have run the scf without spin polarized, so I don't have case.scf2up. I have run the scf again by reducing the radii of La to 2.2 and Sr to 2.2 too, but unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles last time.Below is the whole information about my case: in cycle 21ETEST: 25.52337725 CTEST: 3.6470457 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 ENDLAPW2 - FERMI; weighs writtenL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B ErrorL2main - QTL-B Errorcp: cannot stat ‘.in.tmp’: No such file or directory > stop > error– Summary of lapw2para: localhost user=1594.23 wallclock=1924.76** LAPW2 crashed!1594.890u 3.771s 3:20.78 796.2% 0+0k 37640+154536io 35pf+0werror: command /home/mabujafar/WIENROOT/lapw2para lapw2.def failed > stop > error--- cat lapw2.error ** testerror: Errorin Parallel LAPW2cat *scf2 :NOE : NUMBER OFELECTRONS = 797.000:FER : F E R M I -ENERGY(TETRAH.M.)= 0.4476991237:GMA : POTENTIALAND CHARGE CUT-OFF 14.00 Ry**.5 In case.scf2_1 , I got: QTL-B VALUE .EQ. 39.71670 in Band of energy -0.37641 ATOM= 41 L= 3 Check forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for this ATOM and L (or use -in1new switch), checkRMTs !!! :WARN : QTL-B valueeq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3:WARN : You shouldchange the E-parameter for this atom and L-value in case.in1 (or trythe -in1new switch) In case.scf2_2, I got: QTL-B VALUE .EQ. 38.54996 in Band of energy -0.36494 ATOM= 41 L= 3 Check forghostbands or EIGENVALUES BELOW XX messages Adjust yourEnergy-parameters for this ATOM and L (or use -in1new switch), checkRMTs !!! :WARN : QTL-B valueeq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3:WARN : You shouldchange the E-parameter for this atom and L-value in case.in1 (or trythe -in1new switch) In case .scf1 , I got : ATOMICSPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALLENERGY PARAMETER IS 0.4297 OVERALLBASIS SET ON ATOM IS LAPW:E0_0041: E( 0)= -2.9787 E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189 APW+lo:E0_0041: E( 0)= 0.8297 LOCALORBITAL:E1_0041: E( 1)= -1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231 APW+lo:E1_0041: E( 1)= 0.8297 LOCALORBITAL:E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196 APW+lo ---grep :DIS17.5STO-2.5LAO-relax-2.scf :DIS : CHARGEDISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817:DIS : CHARGEDISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983:DIS : CHARGEDISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573:DIS : CHARGEDISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527:DIS : CHARGEDISTANCE (14.7193539 for atom 37 spin 1) 2.0327942:DIS : CHARGEDISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238:DIS : CHARGEDISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297:DIS : CHARGEDISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601:DIS : CHARGEDISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259:DIS : CHARGEDISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455:DIS : CHARGEDISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198:DIS : CHARGEDISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819:DIS : CHARGEDISTANCE (15.2104067 for atom 37 spin 1) 2.1584848:DIS : CHARGEDISTANCE (15.3089188 for atom 41 spin 1) 2.1840266:DIS : CHARGEDISTANCE (13.6517228 for atom 41 spin 1) 1.9725611 My group here asked me to do the electronic structure calculations for this interface.
Re: [Wien] Optimization of atomic positions
Dear Prof. Blaha,Thank you very much for your great help.Now everything is working fine for the small model.I have followed your procedure step by step and it works.I am now running the large model.With best regardsMohammed ___ 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] Reference point of Fermi energy
Dear Wien2k developers and users,Hi!I am concerning about the reference point of the Fermi energy in the calculations.For an example,:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2689240706 Ry :ENE : ** TOTAL ENERGY IN Ry =-1634.03683409 The value of the Fermi energy 0.2689240706 Ry is relative to what point? ?Is the reference point for the Fermi energy and the total energy the same ? Thanks a lot in advance. With best regards Mohammed ___ 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] supercell with 100 atoms
Dear WIEN2k developers and users,Hi!I have run a small supercell with 30 atoms using the workstation with 16 cpu and 32 GB RAM ,and everything was fine including the relaxation of the atoms without any problem ,but for huge supercell with 100 atoms ,I have submitted a job for the relaxation of the atoms in the supercell since 25 days ago and still running(the forces on the atoms are not yet converged even getting smaller and smaller ,some of the atoms have been converged for less than 1 mRy/a.u and others not ). Am I moving in the right path?The following is the procedure:1- Initialize the calculation2- run scf cycle(without optimize positions) and -fc 1 3- save_lapw initial_structure4- run scf cycle with optimization of positions as: ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inm Everything was fine for 30 atoms supecell. For the 100 atoms supercell ,the procedure was as follows:1- Initialize the calculation2- run scf cycle(without optimze positions) and -fc 1 After this I got in cycle 4 ETEST: 19.17025568 CTEST: 12.3041727 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error cp: cannot stat ‘.in.tmp’: No such file or directory To get rid of this error I have followed the procedure in the WIEN2k-FAQ: The SCF cycle fails after a few iterations as:1. remove the broyden and the scf files(rm *.broy* case.scf)2. generate a new starting density(x dstart)3.reduce the mixing parameter from 0.2 to 0.1 in case.inm and change to PRATT-mixing.4. restart the scf(run_lapw -fc -p 10) instead of 1 mRy/a.u. After 10 cycles the force is converged Finally, I have run scf cycle with optimization of positions as: ( run_lapw -fc 1 -cc 0.001 -ec 0.0001 with optimize position(MSR1a) and change MSR1 into MSR1a in case.inmThe job is still running since 25 days ago.( I have used 10 kpts in IBZ).Another job has been submitted with 6 kpts in IBZ and still running since two weeks ago..I want to make sure that I am using the correct procedure or not.Your help is highly appreciated.Thanks a lot in advance.With best regardsMohammed ___ 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] Geometry minimizer via PORT (min_lapw)
Dear WIEN2k Developers and users,Hi!I am using Geometry minimizer via PORT (min_lapw) for doing supercell calculations.I switched to PORT in the file case.inM.While the job is running ,I checked the case.inm and I found that MSR1a has been inserted automatically in the file case.inm. I have changed it to MSR1.Is that Ok? Is it Ok to use PRATT in the case.inm for PORT minimization method? Thank you very much in advance.With best regardsMohammed ___ 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] Geometry minimizer via PORT (min_lapw)
Dear Prof. Laurence, Thanks a lot for your nice clarification.Using MSR1a minimizer takes 25 days to finish the minimization for 100 atoms supercell. I added DRIFT as you mentioned at the bottom of the case.inm file and it works fine even computationally is so expensive.I am trying now to use the port minimizer and is working fine with MSR1a in case.inm and even after switching to MSR1 in case.inm for 40 atoms supercell .The job is still running and it seems to me the forces on the atoms are decreasing smoothly.Using NEW1 minimizer for optimizing the 100 atoms with MSR1a in case.inm was starting reasonably but after switching to MSR1 in case.inm it is running badly for ec ,cc and fc convergent.I got confused what to do! With best regardsMohammed On Wednesday, April 29, 2015 8:05 PM, Mohammed Abujafar wrote: Dear WIEN2k Developers and users,Hi!I am using Geometry minimizer via PORT (min_lapw) for doing supercell calculations.I switched to PORT in the file case.inM.While the job is running ,I checked the case.inm and I found that MSR1a has been inserted automatically in the file case.inm. I have changed it to MSR1.Is that Ok? Is it Ok to use PRATT in the case.inm for PORT minimization method? Thank you very much in advance.With best regardsMohammed ___ 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] Fraction of electron doping-Charged cells
Dear WIEN2k developers and users,Hi!I know that the procedure in WIEN2k-FAQ: Charged cells is to introduce a background charge so that the system is neutral again.As NE in case.in2 is increased by "delta" , this "delta" should be used in case.inm. My concern is about "delta" .Can I take "delta" to be a fraction number?I am concerning about doping a fraction of electron in the supercell by adding 0.1,0.2,0.3 etc or removing -0.1,-0.2,-0.3etc instead of adding or removing an integer number of electrons.I need to make sure that the procedure is also valid for doping a fraction of electrons in the supercell or not.Thanks a lot in advance.With best regardsMohammed ___ 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] Workstation
Dear Developers and users,Hi! I am concerning about purchasing a workstation with 64 cpu and 64 GB RAM if it is available which is compatible to WEIN2k. Otherwise, please suggest to me what kind of workstation is the best for doing calculations up to 100 atoms.My university is now ready to fund this project up to 10,000 $. I need your advice regarding this matter.Any alternative suggestion will be so appreciated. Your response will be so thankful. With best regardsMohammed Abujafar ___ 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
