Re: [Wien] wien2wannier interface
Hi, Elias. Maybe I can share my experiences. I'm a user of v0.96. The problem occurs when _ exists in the filename. More specifically, the trouble appears when I tried to get Wannier plots. I think that the key is in either [prepare_plots.sh] or [xsfAll.sh]. (I could not find any problem with other operations, such as write_w2win, write_win, w2w, ..., etc.) My filename was, for example, [SrVO3_super.~~~]. Then the outputs (~xsf files, etc,) were strange. I deleted _ in the name of input files, i.e., [SrVO3_super.~~~] → [SrVO3super.~~~]. Then the problem disappeared. Have a nice day.! - Kyohn ___ 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] wien2wannier interface
On 03/17/2015 09:58 AM, Kyohn Ahn wrote: Maybe I can share my experiences. I'm a user of v0.96. Thank you for the report. The problem is most likely related to ‘xsfAll.sh’ looking for a string “_N” in the filename, where N is a number. I believe this is already fixed in the new version, where ‘wplot2xsf_lapw’ by default simply looks for all ‘*.psink‘ files, and does not care about the filenames except for the extensions. Elias The problem occurs when _ exists in the filename. More specifically, the trouble appears when I tried to get Wannier plots. I think that the key is in either [prepare_plots.sh] or [xsfAll.sh]. (I could not find any problem with other operations, such as write_w2win, write_win, w2w, ..., etc.) My filename was, for example, [SrVO3_super.~~~]. Then the outputs (~xsf files, etc,) were strange. I deleted _ in the name of input files, i.e., [SrVO3_super.~~~] → [SrVO3super.~~~]. Then the problem disappeared. Have a nice day.! - Kyohn ___ 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 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 mabuja...@yahoo.com 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.Before doing
Re: [Wien] Optimization of atomic positions
Start over in a new directory with your struct file. Initialize the calculation. run scf cycle (without optimize positions) and -fc 1 save_lapw starting_structure run scf cycle WITH optimization of positions Am 17.03.2015 um 19:47 schrieb Mohammed Abujafar: 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 optimize positions 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 regards Mohammed On Tuesday, March 17, 2015 2:47 PM, Mohammed Abujafar mabuja...@yahoo.com 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 END LAPW2 - FERMI; weighs written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error 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 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+0w error: command /home/mabujafar/WIENROOT/lapw2para lapw2.def failed stop error --- cat lapw2.error ** testerror: Error in Parallel LAPW2 cat *scf2 :NOE : NUMBER OF ELECTRONS = 797.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4476991237 :GMA : POTENTIAL AND 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 for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -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 for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) In case .scf1 , I got : ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALL ENERGY PARAMETER IS 0.4297 OVERALL BASIS 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 LOCAL ORBITAL :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 LOCAL ORBITAL :E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196 APW+lo --- grep :DIS 17.5STO-2.5LAO-relax-2.scf :DIS : CHARGE DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817 :DIS : CHARGE DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983 :DIS : CHARGE DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573 :DIS : CHARGE DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527 :DIS : CHARGE DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942 :DIS : CHARGE DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238 :DIS : CHARGE DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297 :DIS : CHARGE DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601 :DIS : CHARGE DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259 :DIS : CHARGE DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455 :DIS : CHARGE DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198
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
[Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
Peter, Thank you very much for your help. Together with the large P-s charge in :EPL it tells you, that you should lower the P-s parameter in case.in1 to -1.34 Whether one sets in addition a second l=0 Eparameter in case.in1 depends on the E-separation between these EPL and EPH values, corresponding charges and the sphere radii (the larger the spheres: more probably yes). Here you have 0.9 Ry difference, but presumably the P-s charge in the upper E-window is very small and you have a very small spheres. Setting the two energies to those values might lead to ghostbands and at least at the beginning you moved one E-parameter up to +6 Ry. As I said previously, you may test it at the end and set the second Al-s line to 0.30 (no search), so that the actual E-parameter will be EF+0.2 I can use all the data from case.in1new except the upper energy for P-s. The value from case.scf2 is -0.43. Even after convergence I cannot use that without getting ghost-bands. Raising that to 2.3 still leads to ghost-bands, but raising it to 4.3 gets rid of them. The P-s charge in the upper window is 0.18, so I assume not very small. I also have a discrepancy in NEC01. metavar_v.scfm::NEC01: NUCLEAR AND ELECTRONIC CHARGE320.0 319.96538 metavar_v.scfm::NEC02: NUCLEAR AND ELECTRONIC CHARGE320.0 320.0 metavar_v.scfm::NEC03: NUCLEAR AND ELECTRONIC CHARGE320.0 320.0 In case.scf there are three iterations, with these same values each time. The difference is in the interstitial charge. (See below.) What kind of problem does this missing charge represent? Thanks, David -- from case.scf -- CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL CHARGE =96.079959 :NTO001: CHARGE SPHERE 1=10.449397 :NTO002: CHARGE SPHERE 2=10.843879 :NTO003: CHARGE SPHERE 3= 5.650434 :NTO004: CHARGE SPHERE 4= 5.645099 :NTO005: CHARGE SPHERE 5= 5.637108 :NTO006: CHARGE SPHERE 6= 5.637060 :NTO007: CHARGE SPHERE 7= 5.678855 :NTO008: CHARGE SPHERE 8= 5.673289 :NTO009: CHARGE SPHERE 9= 0.185540 :NTO010: CHARGE SPHERE 10= 0.188188 :NTO011: CHARGE SPHERE 11= 0.192574 :NTO012: CHARGE SPHERE 12= 0.189931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE320.0 319.96538 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL CHARGE =96.114586 :OTO001: CHARGE SPHERE 1=10.449396 :OTO002: CHARGE SPHERE 2=10.843882 :OTO003: CHARGE SPHERE 3= 5.650434 :OTO004: CHARGE SPHERE 4= 5.645100 :OTO005: CHARGE SPHERE 5= 5.637109 :OTO006: CHARGE SPHERE 6= 5.637059 :OTO007: CHARGE SPHERE 7= 5.678853 :OTO008: CHARGE SPHERE 8= 5.673287 :OTO009: CHARGE SPHERE 9= 0.185541 :OTO010: CHARGE SPHERE 10= 0.188188 :OTO011: CHARGE SPHERE 11= 0.192574 :OTO012: CHARGE SPHERE 12= 0.189931 - from case.scf2 - :FER : F E R M I - ENERGY(TETRAH.M.)= 0.0585227171 :POS002: ATOM -2 X,Y,Z = 0.90741 0.14393 0.17509 MULT= 4 ZZ= 15.000 P LMMAX 49 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 6.8524(RMT= 1.3400 ) :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3137 6.3817 0.1482 0.0096 2.1264 2.1273 2.1268 0.0298 0.0350 0.0239 0.0298 0.0284 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.1339 -1.33826.0694 -8.48380.0236 -1.16580.0010 -1.2606 Q-s-hi E-s-hiQ-p-hi E-p-hiQ-d-hi E-d-hiQ-f-hi E-f-hi :EPH002: 0.1806 -0.43410.3120 -0.24730.1247 -0.05090.0062 0.0077 QXX QXY QYY QZZ UP TO R :VZZ002: 0.26457 0.21902-0.28649 0.02194 1.340 -- Best, David case.in1 - WFFIL EF=.1270252251 (WFFIL, WFPRI, ENFIL, SUPWF) 3.5 104 (R-MT*K-MAX; MAX L IN WF, V-NMT -.0729810766 5 0 global e-param with N other choices, napw 0 -0.339 0.000 CONT 1 0 -7.236 0.001 STOP 1 1 -0.213 0.000 CONT 1 1 -4.450 0.001 STOP 1 2 -0.120 0.000 CONT 1 -.0729810766 5 0 global e-param with N other choices, napw 04.3 0.000 CONT 1 0 -1.338 0.000 CONT 1 1 -0.247 0.000 CONT 1 1 -8.485 0.001 STOP 1 2 -0.051 0.000 CONT 1 -.0729810766 3 0 global e-param with N other choices, napw 0 -0.299 0.000 CONT 1 0 -1.209 0.000 CONT 1 1 -0.076 0.000 CONT 1 -.0729810766 3 0 global e-param with N other choices, napw 0 -0.301 0.000 CONT 1 0 -1.205 0.000 CONT 1 1 -0.074 0.000 CONT 1 -.0729810766 3 0 global e-param with N other choices, napw 0 -0.313 0.000 CONT 1 0 -1.197 0.000 CONT 1 1 -0.067
Re: [Wien] Optimization of atomic positions
Ok. Now you can see from :DIS that this calculation is diverging. a) Are you doing a structure optimization (run -min) from the very beginning (after init_lapw) ?? You must first (pre-) converge an scf-cycle with fixed positions. b) I'd be very much surprised if this divergence happens already for MSR1 (fixed positions). c) If you have no experience with electronic structure calculation, you MUST start out with smaller and simpler models and gain experience with both, WIEN2k AND your particular system. I assume (hope) you have done the two bulk structures first ?? Next, do a simple supercell with alternating LAO and STO slabs. Fist do: run_lapw -fc 2; then run_lapw -fc 1 -min Then use a more realistic model with eg. 3.5 STO and 2.5 LAO layers and only once you can handle this, increase the number of STO layers. ... On 03/17/2015 02:47 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 END LAPW2 - FERMI; weighs written L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error L2main - QTL-B Error 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 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+0w error: command /home/mabujafar/WIENROOT/lapw2para lapw2.def failed stop error --- cat lapw2.error ** testerror: Error in Parallel LAPW2 cat *scf2 :NOE : NUMBER OF ELECTRONS = 797.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4476991237 :GMA : POTENTIAL AND 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 for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -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 for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) In case .scf1 , I got : ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM La41 :e__0041: OVERALL ENERGY PARAMETER IS 0.4297 OVERALL BASIS 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 LOCAL ORBITAL :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 LOCAL ORBITAL :E2_0041: E( 2)= 0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196 APW+lo --- grep :DIS 17.5STO-2.5LAO-relax-2.scf :DIS : CHARGE DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817 :DIS : CHARGE DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983 :DIS : CHARGE DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573 :DIS : CHARGE DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527 :DIS : CHARGE DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942 :DIS : CHARGE DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238 :DIS : CHARGE DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297 :DIS : CHARGE DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601 :DIS : CHARGE DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259 :DIS : CHARGE DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455 :DIS : CHARGE DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198 :DIS : CHARGE DISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819 :DIS : CHARGE DISTANCE (15.2104067 for atom 37 spin 1) 2.1584848 :DIS : CHARGE DISTANCE (15.3089188 for atom 41 spin 1)
Re: [Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
The energies for P-s would be too close together for such a small sphere. Either remove the second l=0 line or leave it high up. NEC01,2,3 are the integrals of the new, old and mixed densities. The new density is commonly a bit smaller, since some core-leakage almost always occurs. It gets renormalized by the mixer and as long as it is of this size, it should not pose any problem. I can use all the data from case.in1new except the upper energy for P-s. The value from case.scf2 is -0.43. Even after convergence I cannot use that without getting ghost-bands. Raising that to 2.3 still leads to ghost-bands, but raising it to 4.3 gets rid of them. The P-s charge in the upper window is 0.18, so I assume not very small. I also have a discrepancy in NEC01. metavar_v.scfm::NEC01: NUCLEAR AND ELECTRONIC CHARGE320.0 319.96538 metavar_v.scfm::NEC02: NUCLEAR AND ELECTRONIC CHARGE320.0 320.0 metavar_v.scfm::NEC03: NUCLEAR AND ELECTRONIC CHARGE320.0 320.0 In case.scf there are three iterations, with these same values each time. The difference is in the interstitial charge. (See below.) What kind of problem does this missing charge represent? Thanks, David -- from case.scf -- CHARGES OF NEW CHARGE DENSITY :NTO : INTERSTITIAL CHARGE =96.079959 :NTO001: CHARGE SPHERE 1=10.449397 :NTO002: CHARGE SPHERE 2=10.843879 :NTO003: CHARGE SPHERE 3= 5.650434 :NTO004: CHARGE SPHERE 4= 5.645099 :NTO005: CHARGE SPHERE 5= 5.637108 :NTO006: CHARGE SPHERE 6= 5.637060 :NTO007: CHARGE SPHERE 7= 5.678855 :NTO008: CHARGE SPHERE 8= 5.673289 :NTO009: CHARGE SPHERE 9= 0.185540 :NTO010: CHARGE SPHERE 10= 0.188188 :NTO011: CHARGE SPHERE 11= 0.192574 :NTO012: CHARGE SPHERE 12= 0.189931 :NEC01: NUCLEAR AND ELECTRONIC CHARGE320.0 319.96538 CHARGES OF OLD CHARGE DENSITY :OTO : INTERSTITIAL CHARGE =96.114586 :OTO001: CHARGE SPHERE 1=10.449396 :OTO002: CHARGE SPHERE 2=10.843882 :OTO003: CHARGE SPHERE 3= 5.650434 :OTO004: CHARGE SPHERE 4= 5.645100 :OTO005: CHARGE SPHERE 5= 5.637109 :OTO006: CHARGE SPHERE 6= 5.637059 :OTO007: CHARGE SPHERE 7= 5.678853 :OTO008: CHARGE SPHERE 8= 5.673287 :OTO009: CHARGE SPHERE 9= 0.185541 :OTO010: CHARGE SPHERE 10= 0.188188 :OTO011: CHARGE SPHERE 11= 0.192574 :OTO012: CHARGE SPHERE 12= 0.189931 - from case.scf2 - :FER : F E R M I - ENERGY(TETRAH.M.)= 0.0585227171 :POS002: ATOM -2 X,Y,Z = 0.90741 0.14393 0.17509 MULT= 4 ZZ= 15.000 P LMMAX 49 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 6.8524(RMT= 1.3400 ) :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.3137 6.3817 0.1482 0.0096 2.1264 2.1273 2.1268 0.0298 0.0350 0.0239 0.0298 0.0284 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 0.1339 -1.33826.0694 -8.48380.0236 -1.16580.0010 -1.2606 Q-s-hi E-s-hiQ-p-hi E-p-hiQ-d-hi E-d-hiQ-f-hi E-f-hi :EPH002: 0.1806 -0.43410.3120 -0.24730.1247 -0.05090.0062 0.0077 QXX QXY QYY QZZ UP TO R :VZZ002: 0.26457 0.21902-0.28649 0.02194 1.340 -- Best, David -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
