Re: [Wien] orb -up / orb -dn status is not coming during SCF
Dear all, Thank you for your replies. The problem is solved by following my earlier query in the list. Thanks once again. with regards, On Sat, 12 Feb 2022 at 19:44, Gavin Abo wrote: > What cycle is that for? As described at [1], case.dmatup/dn must be > present for orb to run. If it is happening in the first scf cycle, it > might be fine since I believe case.dmatup/dn are created during cycle 1 > such that you won't see orb until cycle 2. > > [1] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19351.html > Kind Regards, > Gavin > WIEN2k user > > On 2/12/2022 6:35 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > I have started a simulation with GGA+U > approach. However, during SCF, I have noticed, orb -up/orb - dn is not > coming...the case.dayfile is given below as; > > :CHARGE convergence: 0 0.0001 .1006582 > :ENERGY convergence: 0 0.0001 .048892945000 > > mixer -orb (19:00:27) 0.2u 0.1s 0:00.15 226.6% 0+0k 0+2048io 0pf+0w > > lcore -dn (19:00:26) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+240io 0pf+0w > > lcore -up (19:00:26) 0.0u 0.0s 0:00.02 0.0% 0+0k 24+240io 1pf+0w > > lapw2 -dn -orb (19:00:22) 6.2u 4.9s 0:04.63 241.9% 0+0k 0+1720io > 0pf+0w > > lapw2 -up -orb (19:00:17) 7.0u 5.7s 0:04.96 257.8% 0+0k > 408+1752io 2pf+0w > > lapw1 -dn -orb (18:59:49) 49.8u 20.2s 0:27.96 250.8% 0+0k > 0+27168io 0pf+0w > > lapw1 -up -orb (18:59:20) 48.8u 22.1s 0:28.78 246.7% 0+0k > 416+27704io 2pf+0w > > lapw0 (18:59:17) 3.7u 0.0s 0:02.34 163.6% 0+0k 960+864io 3pf+0w > > Am I doing something wrong?? > > 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 > -- 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] orb -up / orb -dn status is not coming during SCF
What cycle is that for? As described at [1], case.dmatup/dn must be present for orb to run. If it is happening in the first scf cycle, it might be fine since I believe case.dmatup/dn are created during cycle 1 such that you won't see orb until cycle 2. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19351.html Kind Regards, Gavin WIEN2k user On 2/12/2022 6:35 AM, shamik chakrabarti wrote: Dear Wien2k users, I have started a simulation with GGA+U approach. However, during SCF, I have noticed, orb -up/orb - dn is not coming...the case.dayfile is given below as; :CHARGE convergence: 0 0.0001 .1006582 :ENERGY convergence: 0 0.0001 .048892945000 > mixer -orb (19:00:27) 0.2u 0.1s 0:00.15 226.6% 0+0k 0+2048io 0pf+0w > lcore -dn (19:00:26) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+240io 0pf+0w > lcore -up (19:00:26) 0.0u 0.0s 0:00.02 0.0% 0+0k 24+240io 1pf+0w > lapw2 -dn -orb (19:00:22) 6.2u 4.9s 0:04.63 241.9% 0+0k 0+1720io 0pf+0w > lapw2 -up -orb (19:00:17) 7.0u 5.7s 0:04.96 257.8% 0+0k 408+1752io 2pf+0w > lapw1 -dn -orb (18:59:49) 49.8u 20.2s 0:27.96 250.8% 0+0k 0+27168io 0pf+0w > lapw1 -up -orb (18:59:20) 48.8u 22.1s 0:28.78 246.7% 0+0k 416+27704io 2pf+0w > lapw0 (18:59:17) 3.7u 0.0s 0:02.34 163.6% 0+0k 960+864io 3pf+0w Am I doing something wrong?? 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] orb -up / orb -dn status is not coming during SCF
Did you follow the instructions in the UG, including creating case.inorb? Did you check if it is right using the error files, e.g. do "x orb -up"? -- Professor Laurence Marks Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sat, Feb 12, 2022, 7:36 AM shamik chakrabarti wrote: > Dear Wien2k users, > > I have started a simulation with GGA+U > approach. However, during SCF, I have noticed, orb -up/orb - dn is not > coming...the case.dayfile is given below as; > > :CHARGE convergence: 0 0.0001 .1006582 > :ENERGY convergence: 0 0.0001 .048892945000 > > mixer -orb (19:00:27) 0.2u 0.1s 0:00.15 226.6% 0+0k 0+2048io 0pf+0w > > lcore -dn (19:00:26) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+240io 0pf+0w > > lcore -up (19:00:26) 0.0u 0.0s 0:00.02 0.0% 0+0k 24+240io 1pf+0w > > lapw2 -dn -orb (19:00:22) 6.2u 4.9s 0:04.63 241.9% 0+0k 0+1720io > 0pf+0w > > lapw2 -up -orb (19:00:17) 7.0u 5.7s 0:04.96 257.8% 0+0k > 408+1752io 2pf+0w > > lapw1 -dn -orb (18:59:49) 49.8u 20.2s 0:27.96 250.8% 0+0k > 0+27168io 0pf+0w > > lapw1 -up -orb (18:59:20) 48.8u 22.1s 0:28.78 246.7% 0+0k > 416+27704io 2pf+0w > > lapw0 (18:59:17) 3.7u 0.0s 0:02.34 163.6% 0+0k 960+864io 3pf+0w > > Am I doing something wrong?? > > 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 > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DhjPTpnQt0Gnax_FXm02-_Y3Ar7vDwygDXGghL8Woc8ae1buprEJ6VjYZbCCoV4u4ARyow$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DhjPTpnQt0Gnax_FXm02-_Y3Ar7vDwygDXGghL8Woc8ae1buprEJ6VjYZbCCoV6oPjJuXg$ > ___ 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] orb -up / orb -dn status is not coming during SCF
Dear Wien2k users, I have started a simulation with GGA+U approach. However, during SCF, I have noticed, orb -up/orb - dn is not coming...the case.dayfile is given below as; :CHARGE convergence: 0 0.0001 .1006582 :ENERGY convergence: 0 0.0001 .048892945000 > mixer -orb (19:00:27) 0.2u 0.1s 0:00.15 226.6% 0+0k 0+2048io 0pf+0w > lcore -dn (19:00:26) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+240io 0pf+0w > lcore -up (19:00:26) 0.0u 0.0s 0:00.02 0.0% 0+0k 24+240io 1pf+0w > lapw2 -dn -orb (19:00:22) 6.2u 4.9s 0:04.63 241.9% 0+0k 0+1720io 0pf+0w > lapw2 -up -orb (19:00:17) 7.0u 5.7s 0:04.96 257.8% 0+0k 408+1752io 2pf+0w > lapw1 -dn -orb (18:59:49) 49.8u 20.2s 0:27.96 250.8% 0+0k 0+27168io 0pf+0w > lapw1 -up -orb (18:59:20) 48.8u 22.1s 0:28.78 246.7% 0+0k 416+27704io 2pf+0w > lapw0 (18:59:17) 3.7u 0.0s 0:02.34 163.6% 0+0k 960+864io 3pf+0w Am I doing something wrong?? 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
