Re: [Wien] Query regarding clean_lapw
Not only the last 72th iteration, but all 72 iterations. I want to see how :ENE and :DIS behave. On 15.06.2022 11:09, shamik chakrabarti wrote: ENE and :DIS of the 72 iterations Analysis of parameter: :ENE :DIS in GN_Li_TEMP_TETRA.scf (showing last 1 / 1 lines) --- ENE --- :ENE : ** TOTAL ENERGY IN Ry = -505.54045526 --- DIS --- :DIS : CHARGE DISTANCE ( 0.0999309 for atom6 spin 2) 0.1108338 regards, On Wed, 15 Jun 2022 at 14:36, wrote: Can you show :ENE and :DIS of the 72 iterations. On 15.06.2022 10:55, shamik chakrabarti wrote: Dear Prof. Blaha & Tran, Following your advice I have done the followings; (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged solution. (2) After convergence I have changed TEMP ino TETRA (without clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are as follows, --- ENE --- :ENE : ** TOTAL ENERGY IN Ry = -505.54688505 :ENE : ** TOTAL ENERGY IN Ry = -505.54426530 :ENE : ** TOTAL ENERGY IN Ry = -505.53129501 :ENE : ** TOTAL ENERGY IN Ry = -505.53562517 :ENE : ** TOTAL ENERGY IN Ry = -505.53523118 --- DIS --- :DIS : CHARGE DISTANCE ( 0.0791378 for atom6 spin 2) 0.1295270 :DIS : CHARGE DISTANCE ( 0.0929466 for atom6 spin 2) 0.1395017 :DIS : CHARGE DISTANCE ( 0.0952392 for atom6 spin 2) 0.1425026 :DIS : CHARGE DISTANCE ( 0.0985462 for atom6 spin 2) 0.1349318 :DIS : CHARGE DISTANCE ( 0.0985828 for atom6 spin 2) 0.1188199 The simulation has completed 72 iterations with charge convergence & energy convergence as follows; CHARGE convergence: 0 0.01 .0885828 :ENERGY convergence: 0 0.0001 .00216508 Do you think it is going in the proper direction & I should wait? with regards, On Mon, 13 Jun 2022 at 18:01, Peter Blaha wrote: Be careful and check if your calculations with PRATT 0.05 are really converged and check :ENE AND :DIS With small PRATT mixing some pseudo-convergence can happen and in general I'd recommend PRATT mixing only for nasty cases and a couple of steps, before switching back to MSR1. Am 13.06.2022 um 14:26 schrieb fabien.t...@vasp.at: In general, the total energies that are compared need to be obtained with the same setting. So, all the total energies have to be obtained with either TETRA or TEMP. You can try to restart with TETRA the calculation that you converged with TEMP (clean_lapw should not be executed after the TEMP calculation in order to have the case.vector for restarting with TETRA). Maybe the TETRA calculation will this time converge. Otherwise, you would need to run the other calculations also with TEMP. On 12.06.2022 10:14, shamik chakrabarti wrote: Dear Prof. Tran, I have obtained convergence by introducing the following parameters; alpha=0.25, mixing scheme = PRATT, mixing parameter=0.05, TETRA instead of TEMP in case.in2. Now, I want to compare the energy before lithiation & after lithiation. I have obtained the energy before lithiation using the parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 Do you think that these two scenarios are comparable? or I may need to invoke the same parameters in the system before lithiation? with regards, On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti wrote: Dear Prof. Tran, Yes the system is a metal. Do you think using PRATT will be reasonable as Prof. Blaha once said that he would not play with the PRATT mixing? with regards, On Sat, 11 Jun 2022 at 00:40, wrote: If the calculation really did not seem to converge (:ENE was oscillating or :DIS was staying at some high value for ever) then yes it may be better to delete the case.vector files with clean_lapw and regenerate case.clmsum in some way (with dstart or with some functional, PBE or PBE+U). I can not remember the details of your system and convergence problems (was it a metal?), but this has already happened that I could converge only by using PRATT with a very small mixing factor (0.05) in case.inm. Using TEMP instead of TETRA in case.in2 may be worth to try. On 09.06.2022 10:15, shamik chakrabarti wrote: Dear Wien2k users & Prof. Tran, As I am not getting convergence with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using your earlier advice. My query is: whenever I need to change Alpha, should I need to do clean_lapw every time? Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding clean_lapw
ENE and :DIS of the 72 iterations Analysis of parameter: :ENE :DIS in GN_Li_TEMP_TETRA.scf (showing last 1 / 1 lines) --- ENE --- :ENE : ** TOTAL ENERGY IN Ry = -505.54045526 --- DIS --- :DIS : CHARGE DISTANCE ( 0.0999309 for atom6 spin 2) 0.1108338 regards, On Wed, 15 Jun 2022 at 14:36, wrote: > Can you show :ENE and :DIS of the 72 iterations. > > On 15.06.2022 10:55, shamik chakrabarti wrote: > > Dear Prof. Blaha & Tran, > > > >Following your advice I have done the > > followings; > > (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged > > solution. > > (2) After convergence I have changed TEMP ino TETRA (without > > clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are > > as follows, > > > > --- ENE --- > > :ENE : ** TOTAL ENERGY IN Ry = -505.54688505 > > :ENE : ** TOTAL ENERGY IN Ry = -505.54426530 > > :ENE : ** TOTAL ENERGY IN Ry = -505.53129501 > > :ENE : ** TOTAL ENERGY IN Ry = -505.53562517 > > :ENE : ** TOTAL ENERGY IN Ry = -505.53523118 > > --- DIS --- > > :DIS : CHARGE DISTANCE ( 0.0791378 for atom6 spin 2) > > 0.1295270 > > :DIS : CHARGE DISTANCE ( 0.0929466 for atom6 spin 2) > > 0.1395017 > > :DIS : CHARGE DISTANCE ( 0.0952392 for atom6 spin 2) > > 0.1425026 > > :DIS : CHARGE DISTANCE ( 0.0985462 for atom6 spin 2) > > 0.1349318 > > :DIS : CHARGE DISTANCE ( 0.0985828 for atom6 spin 2) > > 0.1188199 > > > > The simulation has completed 72 iterations with charge convergence & > > energy convergence as follows; > > CHARGE convergence: 0 0.01 .0885828 > > :ENERGY convergence: 0 0.0001 .00216508 > > > > Do you think it is going in the proper direction & I should wait? > > > > with regards, > > > > On Mon, 13 Jun 2022 at 18:01, Peter Blaha > > wrote: > > > >> Be careful and check if your calculations with PRATT 0.05 are > >> really > >> converged and check :ENE AND :DIS > >> > >> With small PRATT mixing some pseudo-convergence can happen and in > >> general I'd recommend PRATT mixing only for nasty cases and a couple > >> of > >> steps, before switching back to MSR1. > >> > >> Am 13.06.2022 um 14:26 schrieb fabien.t...@vasp.at: > >>> In general, the total energies that are compared need to be > >> obtained > >>> with the same setting. So, all the total energies have to be > >> obtained > >>> with either TETRA or TEMP. > >>> > >>> You can try to restart with TETRA the calculation that you > >> converged > >>> with TEMP (clean_lapw should not be executed after the TEMP > >>> calculation in order to have the case.vector for restarting with > >>> TETRA). Maybe the TETRA calculation will this time converge. > >>> > >>> Otherwise, you would need to run the other calculations also with > >> TEMP. > >>> > >>> On 12.06.2022 10:14, shamik chakrabarti wrote: > Dear Prof. Tran, > > I have obtained convergence by introducing the > following parameters; alpha=0.25, mixing scheme = PRATT, mixing > parameter=0.05, TETRA instead of TEMP in case.in2. > Now, I want to compare the energy before lithiation & after > lithiation. I have obtained the energy before lithiation using > >> the > parameter, alpha =0.25, mixing scheme = Msr1, mixing > >> parameter=0.2, > TEMP in case.in2 > > Do you think that these two scenarios are comparable? or I may > >> need to > invoke the same parameters in the system before lithiation? > > with regards, > > On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti > wrote: > > > Dear Prof. Tran, > > > > Yes the system is a metal. Do you think using > > PRATT will be reasonable as Prof. Blaha once said that he would > >> not > > play with the PRATT mixing? > > > > with regards, > > > > On Sat, 11 Jun 2022 at 00:40, wrote: > > > >> If the calculation really did not seem to converge (:ENE was > >> oscillating > >> or :DIS was staying at some high value for ever) then yes it > >> may > >> be > >> better to delete the case.vector files with clean_lapw and > >> regenerate > >> case.clmsum in some way (with dstart or with some functional, > >> PBE > >> or > >> PBE+U). > >> > >> I can not remember the details of your system and convergence > >> problems > >> (was it a metal?), but this has already happened that I could > >> converge > >> only by using PRATT with a very small mixing factor (0.05) in > >> case.inm. > >> Using TEMP instead of TETRA in case.in2 may be worth to try. > >> > >> On 09.06.2022 10:15, shamik chakrabarti wrote: > >>> Dear Wien2k users & Prof. Tran, > >>> > >>> As I am not getting > >> convergence > >>> with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 > >
Re: [Wien] Query regarding clean_lapw
Can you show :ENE and :DIS of the 72 iterations. On 15.06.2022 10:55, shamik chakrabarti wrote: Dear Prof. Blaha & Tran, Following your advice I have done the followings; (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged solution. (2) After convergence I have changed TEMP ino TETRA (without clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are as follows, --- ENE --- :ENE : ** TOTAL ENERGY IN Ry = -505.54688505 :ENE : ** TOTAL ENERGY IN Ry = -505.54426530 :ENE : ** TOTAL ENERGY IN Ry = -505.53129501 :ENE : ** TOTAL ENERGY IN Ry = -505.53562517 :ENE : ** TOTAL ENERGY IN Ry = -505.53523118 --- DIS --- :DIS : CHARGE DISTANCE ( 0.0791378 for atom6 spin 2) 0.1295270 :DIS : CHARGE DISTANCE ( 0.0929466 for atom6 spin 2) 0.1395017 :DIS : CHARGE DISTANCE ( 0.0952392 for atom6 spin 2) 0.1425026 :DIS : CHARGE DISTANCE ( 0.0985462 for atom6 spin 2) 0.1349318 :DIS : CHARGE DISTANCE ( 0.0985828 for atom6 spin 2) 0.1188199 The simulation has completed 72 iterations with charge convergence & energy convergence as follows; CHARGE convergence: 0 0.01 .0885828 :ENERGY convergence: 0 0.0001 .00216508 Do you think it is going in the proper direction & I should wait? with regards, On Mon, 13 Jun 2022 at 18:01, Peter Blaha wrote: Be careful and check if your calculations with PRATT 0.05 are really converged and check :ENE AND :DIS With small PRATT mixing some pseudo-convergence can happen and in general I'd recommend PRATT mixing only for nasty cases and a couple of steps, before switching back to MSR1. Am 13.06.2022 um 14:26 schrieb fabien.t...@vasp.at: In general, the total energies that are compared need to be obtained with the same setting. So, all the total energies have to be obtained with either TETRA or TEMP. You can try to restart with TETRA the calculation that you converged with TEMP (clean_lapw should not be executed after the TEMP calculation in order to have the case.vector for restarting with TETRA). Maybe the TETRA calculation will this time converge. Otherwise, you would need to run the other calculations also with TEMP. On 12.06.2022 10:14, shamik chakrabarti wrote: Dear Prof. Tran, I have obtained convergence by introducing the following parameters; alpha=0.25, mixing scheme = PRATT, mixing parameter=0.05, TETRA instead of TEMP in case.in2. Now, I want to compare the energy before lithiation & after lithiation. I have obtained the energy before lithiation using the parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 Do you think that these two scenarios are comparable? or I may need to invoke the same parameters in the system before lithiation? with regards, On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti wrote: Dear Prof. Tran, Yes the system is a metal. Do you think using PRATT will be reasonable as Prof. Blaha once said that he would not play with the PRATT mixing? with regards, On Sat, 11 Jun 2022 at 00:40, wrote: If the calculation really did not seem to converge (:ENE was oscillating or :DIS was staying at some high value for ever) then yes it may be better to delete the case.vector files with clean_lapw and regenerate case.clmsum in some way (with dstart or with some functional, PBE or PBE+U). I can not remember the details of your system and convergence problems (was it a metal?), but this has already happened that I could converge only by using PRATT with a very small mixing factor (0.05) in case.inm. Using TEMP instead of TETRA in case.in2 may be worth to try. On 09.06.2022 10:15, shamik chakrabarti wrote: Dear Wien2k users & Prof. Tran, As I am not getting convergence with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using your earlier advice. My query is: whenever I need to change Alpha, should I need to do clean_lapw every time? Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Tec
Re: [Wien] Query regarding clean_lapw
Dear Prof. Blaha & Tran, Following your advice I have done the followings; (1) Use HSE06 with alpha=0.25, TEMP in case.in2c & got converged solution. (2) After convergence I have changed TEMP ino TETRA (without clean_lapw) & the DIS: & ENE obtained for the 5 consecutive cycles are as follows, --- ENE --- :ENE : ** TOTAL ENERGY IN Ry = -505.54688505 :ENE : ** TOTAL ENERGY IN Ry = -505.54426530 :ENE : ** TOTAL ENERGY IN Ry = -505.53129501 :ENE : ** TOTAL ENERGY IN Ry = -505.53562517 :ENE : ** TOTAL ENERGY IN Ry = -505.53523118 --- DIS --- :DIS : CHARGE DISTANCE ( 0.0791378 for atom6 spin 2) 0.1295270 :DIS : CHARGE DISTANCE ( 0.0929466 for atom6 spin 2) 0.1395017 :DIS : CHARGE DISTANCE ( 0.0952392 for atom6 spin 2) 0.1425026 :DIS : CHARGE DISTANCE ( 0.0985462 for atom6 spin 2) 0.1349318 :DIS : CHARGE DISTANCE ( 0.0985828 for atom6 spin 2) 0.1188199 The simulation has completed 72 iterations with charge convergence & energy convergence as follows; CHARGE convergence: 0 0.01 .0885828 :ENERGY convergence: 0 0.0001 .00216508 Do you think it is going in the proper direction & I should wait? with regards, On Mon, 13 Jun 2022 at 18:01, Peter Blaha wrote: > Be careful and check if your calculations with PRATT 0.05 are really > converged and check :ENE AND :DIS > > With small PRATT mixing some pseudo-convergence can happen and in > general I'd recommend PRATT mixing only for nasty cases and a couple of > steps, before switching back to MSR1. > > > Am 13.06.2022 um 14:26 schrieb fabien.t...@vasp.at: > > In general, the total energies that are compared need to be obtained > > with the same setting. So, all the total energies have to be obtained > > with either TETRA or TEMP. > > > > You can try to restart with TETRA the calculation that you converged > > with TEMP (clean_lapw should not be executed after the TEMP > > calculation in order to have the case.vector for restarting with > > TETRA). Maybe the TETRA calculation will this time converge. > > > > Otherwise, you would need to run the other calculations also with TEMP. > > > > On 12.06.2022 10:14, shamik chakrabarti wrote: > >> Dear Prof. Tran, > >> > >>I have obtained convergence by introducing the > >> following parameters; alpha=0.25, mixing scheme = PRATT, mixing > >> parameter=0.05, TETRA instead of TEMP in case.in2. > >> Now, I want to compare the energy before lithiation & after > >> lithiation. I have obtained the energy before lithiation using the > >> parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2, > >> TEMP in case.in2 > >> > >> Do you think that these two scenarios are comparable? or I may need to > >> invoke the same parameters in the system before lithiation? > >> > >> with regards, > >> > >> On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti > >> wrote: > >> > >>> Dear Prof. Tran, > >>> > >>> Yes the system is a metal. Do you think using > >>> PRATT will be reasonable as Prof. Blaha once said that he would not > >>> play with the PRATT mixing? > >>> > >>> with regards, > >>> > >>> On Sat, 11 Jun 2022 at 00:40, wrote: > >>> > If the calculation really did not seem to converge (:ENE was > oscillating > or :DIS was staying at some high value for ever) then yes it may > be > better to delete the case.vector files with clean_lapw and > regenerate > case.clmsum in some way (with dstart or with some functional, PBE > or > PBE+U). > > I can not remember the details of your system and convergence > problems > (was it a metal?), but this has already happened that I could > converge > only by using PRATT with a very small mixing factor (0.05) in > case.inm. > Using TEMP instead of TETRA in case.in2 may be worth to try. > > On 09.06.2022 10:15, shamik chakrabarti wrote: > > Dear Wien2k users & Prof. Tran, > > > > As I am not getting > convergence > > with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 > using > > your earlier advice. My query is: > > whenever I need to change Alpha, should I need to do clean_lapw > every > > time? > > > > Looking forward to your advice in this regard. > > > > with regards, > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > 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.ht
Re: [Wien] Query regarding clean_lapw
Be careful and check if your calculations with PRATT 0.05 are really converged and check :ENE AND :DIS With small PRATT mixing some pseudo-convergence can happen and in general I'd recommend PRATT mixing only for nasty cases and a couple of steps, before switching back to MSR1. Am 13.06.2022 um 14:26 schrieb fabien.t...@vasp.at: In general, the total energies that are compared need to be obtained with the same setting. So, all the total energies have to be obtained with either TETRA or TEMP. You can try to restart with TETRA the calculation that you converged with TEMP (clean_lapw should not be executed after the TEMP calculation in order to have the case.vector for restarting with TETRA). Maybe the TETRA calculation will this time converge. Otherwise, you would need to run the other calculations also with TEMP. On 12.06.2022 10:14, shamik chakrabarti wrote: Dear Prof. Tran, I have obtained convergence by introducing the following parameters; alpha=0.25, mixing scheme = PRATT, mixing parameter=0.05, TETRA instead of TEMP in case.in2. Now, I want to compare the energy before lithiation & after lithiation. I have obtained the energy before lithiation using the parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 Do you think that these two scenarios are comparable? or I may need to invoke the same parameters in the system before lithiation? with regards, On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti wrote: Dear Prof. Tran, Yes the system is a metal. Do you think using PRATT will be reasonable as Prof. Blaha once said that he would not play with the PRATT mixing? with regards, On Sat, 11 Jun 2022 at 00:40, wrote: If the calculation really did not seem to converge (:ENE was oscillating or :DIS was staying at some high value for ever) then yes it may be better to delete the case.vector files with clean_lapw and regenerate case.clmsum in some way (with dstart or with some functional, PBE or PBE+U). I can not remember the details of your system and convergence problems (was it a metal?), but this has already happened that I could converge only by using PRATT with a very small mixing factor (0.05) in case.inm. Using TEMP instead of TETRA in case.in2 may be worth to try. On 09.06.2022 10:15, shamik chakrabarti wrote: Dear Wien2k users & Prof. Tran, As I am not getting convergence with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using your earlier advice. My query is: whenever I need to change Alpha, should I need to do clean_lapw every time? Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ 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] Query regarding clean_lapw
In general, the total energies that are compared need to be obtained with the same setting. So, all the total energies have to be obtained with either TETRA or TEMP. You can try to restart with TETRA the calculation that you converged with TEMP (clean_lapw should not be executed after the TEMP calculation in order to have the case.vector for restarting with TETRA). Maybe the TETRA calculation will this time converge. Otherwise, you would need to run the other calculations also with TEMP. On 12.06.2022 10:14, shamik chakrabarti wrote: Dear Prof. Tran, I have obtained convergence by introducing the following parameters; alpha=0.25, mixing scheme = PRATT, mixing parameter=0.05, TETRA instead of TEMP in case.in2. Now, I want to compare the energy before lithiation & after lithiation. I have obtained the energy before lithiation using the parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 Do you think that these two scenarios are comparable? or I may need to invoke the same parameters in the system before lithiation? with regards, On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti wrote: Dear Prof. Tran, Yes the system is a metal. Do you think using PRATT will be reasonable as Prof. Blaha once said that he would not play with the PRATT mixing? with regards, On Sat, 11 Jun 2022 at 00:40, wrote: If the calculation really did not seem to converge (:ENE was oscillating or :DIS was staying at some high value for ever) then yes it may be better to delete the case.vector files with clean_lapw and regenerate case.clmsum in some way (with dstart or with some functional, PBE or PBE+U). I can not remember the details of your system and convergence problems (was it a metal?), but this has already happened that I could converge only by using PRATT with a very small mixing factor (0.05) in case.inm. Using TEMP instead of TETRA in case.in2 may be worth to try. On 09.06.2022 10:15, shamik chakrabarti wrote: Dear Wien2k users & Prof. Tran, As I am not getting convergence with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using your earlier advice. My query is: whenever I need to change Alpha, should I need to do clean_lapw every time? Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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 -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding clean_lapw
Sorry, it should be TEMP instead of TETRA in the study after lithiation while keeping TETRA in the study before lithiation (with HSE06 for both the cases with alpha=0.25) On Sun, 12 Jun 2022 at 13:44, shamik chakrabarti wrote: > Dear Prof. Tran, > >I have obtained convergence by introducing the > following parameters; alpha=0.25, mixing scheme = PRATT, mixing > parameter=0.05, TETRA instead of TEMP in case.in2. > Now, I want to compare the energy before lithiation & after lithiation. I > have obtained the energy before lithiation using the parameter, alpha > =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 > > Do you think that these two scenarios are comparable? or I may need to > invoke the same parameters in the system before lithiation? > > with regards, > > On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti > wrote: > >> Dear Prof. Tran, >> >> Yes the system is a metal. Do you think using PRATT >> will be reasonable as Prof. Blaha once said that he would not play with the >> PRATT mixing? >> >> with regards, >> >> On Sat, 11 Jun 2022 at 00:40, wrote: >> >>> If the calculation really did not seem to converge (:ENE was oscillating >>> or :DIS was staying at some high value for ever) then yes it may be >>> better to delete the case.vector files with clean_lapw and regenerate >>> case.clmsum in some way (with dstart or with some functional, PBE or >>> PBE+U). >>> >>> I can not remember the details of your system and convergence problems >>> (was it a metal?), but this has already happened that I could converge >>> only by using PRATT with a very small mixing factor (0.05) in case.inm. >>> Using TEMP instead of TETRA in case.in2 may be worth to try. >>> >>> On 09.06.2022 10:15, shamik chakrabarti wrote: >>> > Dear Wien2k users & Prof. Tran, >>> > >>> > As I am not getting convergence >>> > with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using >>> > your earlier advice. My query is: >>> > whenever I need to change Alpha, should I need to do clean_lapw every >>> > time? >>> > >>> > Looking forward to your advice in this regard. >>> > >>> > with regards, >>> > >>> > -- >>> > >>> > Dr. Shamik Chakrabarti >>> > Research Fellow >>> > Department of Physics >>> > Indian Institute of Technology Patna >>> > Bihta-801103 >>> > Patna >>> > Bihar, India >>> > ___ >>> > 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 >>> >> >> >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding clean_lapw
Dear Prof. Tran, I have obtained convergence by introducing the following parameters; alpha=0.25, mixing scheme = PRATT, mixing parameter=0.05, TETRA instead of TEMP in case.in2. Now, I want to compare the energy before lithiation & after lithiation. I have obtained the energy before lithiation using the parameter, alpha =0.25, mixing scheme = Msr1, mixing parameter=0.2, TEMP in case.in2 Do you think that these two scenarios are comparable? or I may need to invoke the same parameters in the system before lithiation? with regards, On Sat, 11 Jun 2022 at 13:35, shamik chakrabarti wrote: > Dear Prof. Tran, > > Yes the system is a metal. Do you think using PRATT > will be reasonable as Prof. Blaha once said that he would not play with the > PRATT mixing? > > with regards, > > On Sat, 11 Jun 2022 at 00:40, wrote: > >> If the calculation really did not seem to converge (:ENE was oscillating >> or :DIS was staying at some high value for ever) then yes it may be >> better to delete the case.vector files with clean_lapw and regenerate >> case.clmsum in some way (with dstart or with some functional, PBE or >> PBE+U). >> >> I can not remember the details of your system and convergence problems >> (was it a metal?), but this has already happened that I could converge >> only by using PRATT with a very small mixing factor (0.05) in case.inm. >> Using TEMP instead of TETRA in case.in2 may be worth to try. >> >> On 09.06.2022 10:15, shamik chakrabarti wrote: >> > Dear Wien2k users & Prof. Tran, >> > >> > As I am not getting convergence >> > with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using >> > your earlier advice. My query is: >> > whenever I need to change Alpha, should I need to do clean_lapw every >> > time? >> > >> > Looking forward to your advice in this regard. >> > >> > with regards, >> > >> > -- >> > >> > Dr. Shamik Chakrabarti >> > Research Fellow >> > Department of Physics >> > Indian Institute of Technology Patna >> > Bihta-801103 >> > Patna >> > Bihar, India >> > ___ >> > 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 >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding clean_lapw
Dear Prof. Tran, Yes the system is a metal. Do you think using PRATT will be reasonable as Prof. Blaha once said that he would not play with the PRATT mixing? with regards, On Sat, 11 Jun 2022 at 00:40, wrote: > If the calculation really did not seem to converge (:ENE was oscillating > or :DIS was staying at some high value for ever) then yes it may be > better to delete the case.vector files with clean_lapw and regenerate > case.clmsum in some way (with dstart or with some functional, PBE or > PBE+U). > > I can not remember the details of your system and convergence problems > (was it a metal?), but this has already happened that I could converge > only by using PRATT with a very small mixing factor (0.05) in case.inm. > Using TEMP instead of TETRA in case.in2 may be worth to try. > > On 09.06.2022 10:15, shamik chakrabarti wrote: > > Dear Wien2k users & Prof. Tran, > > > > As I am not getting convergence > > with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using > > your earlier advice. My query is: > > whenever I need to change Alpha, should I need to do clean_lapw every > > time? > > > > Looking forward to your advice in this regard. > > > > with regards, > > > > -- > > > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > ___ > > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding clean_lapw
If the calculation really did not seem to converge (:ENE was oscillating or :DIS was staying at some high value for ever) then yes it may be better to delete the case.vector files with clean_lapw and regenerate case.clmsum in some way (with dstart or with some functional, PBE or PBE+U). I can not remember the details of your system and convergence problems (was it a metal?), but this has already happened that I could converge only by using PRATT with a very small mixing factor (0.05) in case.inm. Using TEMP instead of TETRA in case.in2 may be worth to try. On 09.06.2022 10:15, shamik chakrabarti wrote: Dear Wien2k users & Prof. Tran, As I am not getting convergence with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using your earlier advice. My query is: whenever I need to change Alpha, should I need to do clean_lapw every time? Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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
[Wien] Query regarding clean_lapw
Dear Wien2k users & Prof. Tran, As I am not getting convergence with HSE06, I want to try reducing the Alpha from 0.25 to 0.05 using your earlier advice. My query is: whenever I need to change Alpha, should I need to do clean_lapw every time? Looking forward to your advice in this regard. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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
