Re: [Wien] PBE+D2/PBE
If there is no results from experiment or supposedly accurate methods, then it may be difficult to say which structural phase is the most stable. We can only guess if for several other compounds of the same type as yours, the stable phase is always the same. On Saturday 2019-05-18 21:21, Hamza Bouafia wrote: Date: Sat, 18 May 2019 21:21:42 From: Hamza Bouafia Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] PBE+D2/PBE Dear Pr. F. Tran Thank you very much for your reply We have studied a given compound in several structural phases; with PBE we found that it is stable in p42/mnm so another work that used PBE+D2 found that it is stable in p63/mmc. how can we know which of the two methods is more accurate if there are no experimental results for comparison? Le sam. 18 mai 2019 à 21:03, a écrit : Hi, Yes PBE+D2 is available in WIEN2k. How to use it is explained in sections 4.5.12 and 7.2.2 of the user's guide. F. Tran On Saturday 2019-05-18 20:34, Hamza Bouafia wrote: >Date: Sat, 18 May 2019 20:34:14 >From: Hamza Bouafia >Reply-To: A Mailing list for WIEN2k users >To: wien@zeus.theochem.tuwien.ac.at >Subject: [Wien] PBE+D2/PBE > >Dear Pr. P Blaha and WIEN2k users; > >Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code? > >I studied many structural phases of a given compound with GGA-PBE and i have found results that are inconsistent with those of another paper that used PBE+D2. >how to know which method is the right one (PBE or PBE-D2).? > >Thank you in advance > >___ 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] Structural phase transition
Dear experts, I've used Wien2k and subsequently Gibbs2 package to study structural phase transition between two polymorphs of a material. The enthalpy vs pressure plot at T=0K gives me the transition pressure for a particular transition. However, when I try to plot difference of Gibbs free energy at P=0 GPa it doesn't cross zero. But, the literature is showing transition temperature for the phase transition. So, my questions are 1) How to determine the transition temperature at P=0 GPa or at any pressure? 2) How do we get the variation of transition pressure with temperature? Looking forward for your valuable comments. Any reference in this direction is most welcomed. Thank you in advance for the help. ___ 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] PBE+D2/PBE
Dear Pr. F. Tran Thank you very much for your reply We have studied a given compound in several structural phases; with PBE we found that it is stable in p42/mnm so another work that used PBE+D2 found that it is stable in p63/mmc. how can we know which of the two methods is more accurate if there are no experimental results for comparison? Le sam. 18 mai 2019 à 21:03, a écrit : > Hi, > > Yes PBE+D2 is available in WIEN2k. How to use it is explained in > sections 4.5.12 and 7.2.2 of the user's guide. > > F. Tran > > On Saturday 2019-05-18 20:34, Hamza Bouafia wrote: > > >Date: Sat, 18 May 2019 20:34:14 > >From: Hamza Bouafia > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: wien@zeus.theochem.tuwien.ac.at > >Subject: [Wien] PBE+D2/PBE > > > >Dear Pr. P Blaha and WIEN2k users; > > > >Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code? > > > >I studied many structural phases of a given compound with GGA-PBE and i > have found results that are inconsistent with those of another paper that > used PBE+D2. > >how to know which method is the right one (PBE or PBE-D2).? > > > >Thank you in advance > > > >___ > 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] PBE+D2/PBE
Hi, Yes PBE+D2 is available in WIEN2k. How to use it is explained in sections 4.5.12 and 7.2.2 of the user's guide. F. Tran On Saturday 2019-05-18 20:34, Hamza Bouafia wrote: Date: Sat, 18 May 2019 20:34:14 From: Hamza Bouafia Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] PBE+D2/PBE Dear Pr. P Blaha and WIEN2k users; Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code? I studied many structural phases of a given compound with GGA-PBE and i have found results that are inconsistent with those of another paper that used PBE+D2. how to know which method is the right one (PBE or PBE-D2).? Thank you in advance ___ 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] PBE+D2/PBE
Dear Pr. P Blaha and WIEN2k users; Is PBE+D2 ( Grimme’s D2 correction ) included in the Wien2k code? I studied many structural phases of a given compound with GGA-PBE and i have found results that are inconsistent with those of another paper that used PBE+D2. how to know which method is the right one (PBE or PBE-D2).? Thank you in advance ___ 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] PBESol is not generating atomic configuration for Li
Thanks Dr. Tran Regards Bhamu On Sat, May 18, 2019, 2:11 PM wrote: > Hi, > > I can reproduce this problem for LiH, which strangely occurs > only with PBESOl. We will look into this problem. Meanwhile, > do init_lapw with PBE and then replace XC_PBE by XC_PBESOL > in case.in0 before run_lapw. > > F. Tran > > On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote: > > >Date: Sat, 18 May 2019 10:12:58 > >From: Dr. K. C. Bhamu > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WIEN2k users > >Subject: [Wien] PBESol is not generating atomic configuration for Li > > > >Dear Wien2k users, > > > >I am initializing a case containing Li and H. > >The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am > not getting any atomic configuration and it is empty on terminal. > >The error is > >Atomic configuration for atom: Li2 Z= 3.00 > > >>> nothing is written here!! while in case of other > approaches atomic configuration is written for 1s and 2s states > > > >ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007 > >You have to change your atomic configuration in pbe.inst > > atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS > > atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS > >> inputfiles prepared(13:39:37) > > inputfiles prepared > > next is kgen > > NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) > > length of reciprocal lattice vectors: 0.827 0.827 0.827 10.000 > 10.000 10.000 > > Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) > > 35 k-points generated, ndiv= 10 10 > 10 > >KGEN ENDS > > next is dstart > >> dstart -p(13:39:37) running dstart in single mode > >forrtl: severe (24): end-of-file during read, unit 81, file > /home/kcbhamu/pbe/pbe.rsp > >Image PCRoutineLine > Source > >dstart 004232C7 Unknown Unknown > Unknown > >dstart 00444603 Unknown Unknown > Unknown > >dstart 0040B1EB init_ 158 init.F > >dstart 004096CB MAIN__ 19 > dstart.F > >dstart 00402FDE Unknown Unknown > Unknown > >libc.so.6 1510F641CB97 Unknown Unknown > Unknown > >dstart 00402EEA Unknown Unknown > Unknown > >0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w > >error: command /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def > failed > > n stop error n > > > > > >Any hint or help will be appreciated. > > > > > >regards > >Bhamu > > > > > >___ > 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] PBESol is not generating atomic configuration for Li
Hi, I can reproduce this problem for LiH, which strangely occurs only with PBESOl. We will look into this problem. Meanwhile, do init_lapw with PBE and then replace XC_PBE by XC_PBESOL in case.in0 before run_lapw. F. Tran On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote: Date: Sat, 18 May 2019 10:12:58 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] PBESol is not generating atomic configuration for Li Dear Wien2k users, I am initializing a case containing Li and H. The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am not getting any atomic configuration and it is empty on terminal. The error is Atomic configuration for atom: Li2 Z= 3.00 >>> nothing is written here!! while in case of other approaches atomic configuration is written for 1s and 2s states ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007 You have to change your atomic configuration in pbe.inst atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS inputfiles prepared (13:39:37) inputfiles prepared next is kgen NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.827 0.827 0.827 10.000 10.000 10.000 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 35 k-points generated, ndiv= 10 10 10 KGEN ENDS next is dstart dstart -p (13:39:37) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /home/kcbhamu/pbe/pbe.rsp Image PC Routine Line Source dstart 004232C7 Unknown Unknown Unknown dstart 00444603 Unknown Unknown Unknown dstart 0040B1EB init_ 158 init.F dstart 004096CB MAIN__ 19 dstart.F dstart 00402FDE Unknown Unknown Unknown libc.so.6 1510F641CB97 Unknown Unknown Unknown dstart 00402EEA Unknown Unknown Unknown 0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w error: command /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def failed n stop error n Any hint or help will be appreciated. regards Bhamu ___ 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] PBESol is not generating atomic configuration for Li
Dear Wien2k users, I am initializing a case containing Li and H. The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am not getting any atomic configuration and it is empty on terminal. The error is Atomic configuration for atom: Li2 Z= 3.00 >>> nothing is written here!! while in case of other approaches atomic configuration is written for 1s and 2s states ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007 You have to change your atomic configuration in pbe.inst atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS > inputfiles prepared(13:39:37) inputfiles prepared next is kgen NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.827 0.827 0.827 10.000 10.000 10.000 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 35 k-points generated, ndiv= 10 10 10 KGEN ENDS next is dstart > dstart -p(13:39:37) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /home/kcbhamu/pbe/pbe.rsp Image PCRoutineLine Source dstart 004232C7 Unknown Unknown Unknown dstart 00444603 Unknown Unknown Unknown dstart 0040B1EB init_ 158 init.F dstart 004096CB MAIN__ 19 dstart.F dstart 00402FDE Unknown Unknown Unknown libc.so.6 1510F641CB97 Unknown Unknown Unknown dstart 00402EEA Unknown Unknown Unknown 0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w error: command /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def failed n stop error n Any hint or help will be appreciated. regards Bhamu ___ 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
