<div dir="ltr"><div>Dear Sir,</div><div><br></div><div>You are true.</div><div>Total ENE in both the cases is almost same now.</div><div>The problem occurred was. The mbj+SO (in single process) was terminated multiple times and restarting may may have caused the problem?</div><div><br></div><div>Now I have done both fresh calculations and scf finished without any interruption resulting the total energy same.</div><div><br></div><div><br></div><div>regards</div><div>Fatima<br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Mar 1, 2019 at 2:37 AM <<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">The two calculations seem to be well converged.<br>
Did you check that all input files (struct, in0, in1, etc.)<br>
of the two calculations are the same?<br>
Is it a magnetic system?<br>
<br>
<br>
On Thursday 2019-02-28 18:59, fatima DFT wrote:<br>
<br>
>Date: Thu, 28 Feb 2019 18:59:34<br>
>From: fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
>Subject: Re: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO<br>
><br>
>Below are the results<br>
><br>
>(1) When -SO applied simultaneously with mBJ:<br>
><br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119131549<br>
>:DIS : CHARGE DISTANCE ( 0.0001106 for atom 3 spin 1) 0.0000816<br>
>:PLANE: PW TOTAL 8.2043 DISTAN 5.49E-05 6.70E-04 %<br>
>:CHARG: CLM/ATOM 1059.7473 DISTAN 7.90E-05 7.46E-06 %<br>
>:RANK : ACTIVE 4.04/8 = 50.52 %<br>
>:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.92 PRED 0.18 NEXT 0.34 BETA 0.66<br>
>:DIRP : |MSR1|= 3.995E-05 |PRATT|= 5.494E-05 ANGLE= 22.1 DEGREES<br>
>:DIRQ : |MSR1|= 2.075E-04 |PRATT|= 2.371E-04 ANGLE= 19.8 DEGREES<br>
>:DIRT : |MSR1|= 2.113E-04 |PRATT|= 2.434E-04 ANGLE= 20.0 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164801.40499891<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119201578<br>
>:DIS : CHARGE DISTANCE ( 0.0000129 for atom 3 spin 1) 0.0000085<br>
>:PLANE: PW TOTAL 8.2043 DISTAN 7.11E-06 8.67E-05 %<br>
>:CHARG: CLM/ATOM 1059.7473 DISTAN 8.44E-06 7.97E-07 %<br>
>:RANK : ACTIVE 3.41/8 = 42.66 %<br>
>:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.11 PRED 0.34 NEXT 0.32 BETA 0.83<br>
>:DIRP : |MSR1|= 7.478E-06 |PRATT|= 7.114E-06 ANGLE= 31.2 DEGREES<br>
>:DIRQ : |MSR1|= 3.450E-05 |PRATT|= 2.533E-05 ANGLE= 29.3 DEGREES<br>
>:DIRT : |MSR1|= 3.530E-05 |PRATT|= 2.631E-05 ANGLE= 29.6 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164801.40492477<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119217580<br>
>:DIS : CHARGE DISTANCE ( 0.0000045 for atom 3 spin 1) 0.0000020<br>
>:PLANE: PW TOTAL 8.2043 DISTAN 3.07E-06 3.75E-05 %<br>
>:CHARG: CLM/ATOM 1059.7473 DISTAN 2.44E-06 2.31E-07 %<br>
>:RANK : ACTIVE 4.64/11 = 42.17 %<br>
>:DIRM : MEMORY 11/12 SCALE 1.000 RED 0.30 PRED 0.32 NEXT 0.83 BETA 0.94<br>
>:DIRP : |MSR1|= 7.789E-06 |PRATT|= 3.073E-06 ANGLE= 60.3 DEGREES<br>
>:DIRQ : |MSR1|= 2.725E-05 |PRATT|= 7.335E-06 ANGLE= 86.0 DEGREES<br>
>:DIRT : |MSR1|= 2.834E-05 |PRATT|= 7.952E-06 ANGLE= 83.4 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164801.40491210<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119235705<br>
>:DIS : CHARGE DISTANCE ( 0.0000113 for atom 3 spin 1) 0.0000077<br>
>:PLANE: PW TOTAL 8.2044 DISTAN 6.06E-06 7.39E-05 %<br>
>:CHARG: CLM/ATOM 1059.7474 DISTAN 7.61E-06 7.18E-07 %<br>
>:RANK : ACTIVE 4.92/12 = 40.96 %<br>
>:DIRM : MEMORY 12/12 SCALE 1.000 RED 2.97 PRED 0.83 NEXT 0.33 BETA 0.75<br>
>:DIRP : |MSR1|= 5.281E-06 |PRATT|= 6.064E-06 ANGLE= 31.4 DEGREES<br>
>:DIRQ : |MSR1|= 3.236E-05 |PRATT|= 2.283E-05 ANGLE= 32.6 DEGREES<br>
>:DIRT : |MSR1|= 3.279E-05 |PRATT|= 2.362E-05 ANGLE= 33.0 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164801.40490145<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119227978<br>
>:DIS : CHARGE DISTANCE ( 0.0000099 for atom 3 spin 1) 0.0000078<br>
>:PLANE: PW TOTAL 8.2043 DISTAN 4.43E-06 5.40E-05 %<br>
>:CHARG: CLM/ATOM 1059.7473 DISTAN 7.50E-06 7.07E-07 %<br>
>:RANK : ACTIVE 5.41/13 = 41.62 %<br>
>:DIRM : MEMORY 13/12 SCALE 1.000 RED 0.97 PRED 0.33 NEXT 0.16 BETA 0.94<br>
>:DIRP : |MSR1|= 7.520E-06 |PRATT|= 4.427E-06 ANGLE= 144.2 DEGREES<br>
>:DIRQ : |MSR1|= 3.307E-05 |PRATT|= 2.249E-05 ANGLE= 164.5 DEGREES<br>
>:DIRT : |MSR1|= 3.392E-05 |PRATT|= 2.292E-05 ANGLE= 163.1 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164801.40491264<br>
><br>
><br>
>(2) When first performed mbj and then applied -SO with simple scf calculation:<br>
><br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135912669<br>
>:DIS : CHARGE DISTANCE ( 0.0001741 for atom 3 spin 1) 0.0000852<br>
>:PLANE: PW TOTAL 8.2266 DISTAN 7.30E-05 8.88E-04 %<br>
>:CHARG: CLM/ATOM 1059.7682 DISTAN 9.42E-05 8.88E-06 %<br>
>:RANK : ACTIVE 7.80/10 = 78.01 %<br>
>:DIRM : MEMORY 10/8 SCALE 1.000 RED 1.12 PRED 0.04 NEXT 0.06 BETA 0.96<br>
>:DIRP : |MSR1|= 1.948E-05 |PRATT|= 7.304E-05 ANGLE= 25.8 DEGREES<br>
>:DIRQ : |MSR1|= 6.537E-05 |PRATT|= 2.825E-04 ANGLE= 36.1 DEGREES<br>
>:DIRT : |MSR1|= 6.821E-05 |PRATT|= 2.917E-04 ANGLE= 35.5 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164802.17300771<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135865066<br>
>:DIS : CHARGE DISTANCE ( 0.0001223 for atom 3 spin 1) 0.0000605<br>
>:PLANE: PW TOTAL 8.2266 DISTAN 5.08E-05 6.17E-04 %<br>
>:CHARG: CLM/ATOM 1059.7682 DISTAN 6.65E-05 6.27E-06 %<br>
>:RANK : ACTIVE 7.07/9 = 78.59 %<br>
>:DIRM : MEMORY 9/8 SCALE 1.000 RED 0.71 PRED 0.06 NEXT 0.09 BETA 0.93<br>
>:DIRP : |MSR1|= 3.447E-05 |PRATT|= 5.077E-05 ANGLE= 28.0 DEGREES<br>
>:DIRQ : |MSR1|= 1.060E-04 |PRATT|= 1.994E-04 ANGLE= 37.5 DEGREES<br>
>:DIRT : |MSR1|= 1.114E-04 |PRATT|= 2.058E-04 ANGLE= 37.0 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164802.17303076<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135782348<br>
>:DIS : CHARGE DISTANCE ( 0.0000328 for atom 3 spin 1) 0.0000161<br>
>:PLANE: PW TOTAL 8.2266 DISTAN 1.26E-05 1.53E-04 %<br>
>:CHARG: CLM/ATOM 1059.7682 DISTAN 1.78E-05 1.68E-06 %<br>
>:RANK : ACTIVE 5.51/8 = 68.83 %<br>
>:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.27 PRED 0.09 NEXT 0.20 BETA 0.99<br>
>:DIRP : |MSR1|= 7.703E-06 |PRATT|= 1.262E-05 ANGLE= 32.9 DEGREES<br>
>:DIRQ : |MSR1|= 1.989E-05 |PRATT|= 5.342E-05 ANGLE= 39.5 DEGREES<br>
>:DIRT : |MSR1|= 2.133E-05 |PRATT|= 5.489E-05 ANGLE= 39.6 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164802.17306503<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135761573<br>
>:DIS : CHARGE DISTANCE ( 0.0000179 for atom 3 spin 1) 0.0000095<br>
>:PLANE: PW TOTAL 8.2266 DISTAN 7.62E-06 9.26E-05 %<br>
>:CHARG: CLM/ATOM 1059.7682 DISTAN 1.02E-05 9.62E-07 %<br>
>:RANK : ACTIVE 5.09/8 = 63.67 %<br>
>:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.57 PRED 0.20 NEXT 0.33 BETA 0.98<br>
>:DIRP : |MSR1|= 9.230E-06 |PRATT|= 7.620E-06 ANGLE= 38.1 DEGREES<br>
>:DIRQ : |MSR1|= 2.364E-05 |PRATT|= 3.060E-05 ANGLE= 39.1 DEGREES<br>
>:DIRT : |MSR1|= 2.538E-05 |PRATT|= 3.153E-05 ANGLE= 39.5 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164802.17307018<br>
>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135740567<br>
>:DIS : CHARGE DISTANCE ( 0.0000058 for atom 3 spin 1) 0.0000031<br>
>:PLANE: PW TOTAL 8.2266 DISTAN 3.94E-06 4.79E-05 %<br>
>:CHARG: CLM/ATOM 1059.7682 DISTAN 3.53E-06 3.33E-07 %<br>
>:RANK : ACTIVE 4.45/8 = 55.57 %<br>
>:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.36 PRED 0.33 NEXT 0.83 BETA 0.99<br>
>:DIRP : |MSR1|= 3.012E-06 |PRATT|= 3.944E-06 ANGLE= 86.3 DEGREES<br>
>:DIRQ : |MSR1|= 8.349E-06 |PRATT|= 1.060E-05 ANGLE= 54.1 DEGREES<br>
>:DIRT : |MSR1|= 8.876E-06 |PRATT|= 1.131E-05 ANGLE= 58.4 DEGREES<br>
>:ENE : ********** TOTAL ENERGY IN Ry = -164802.17307670<br>
><br>
><br>
><br>
><br>
>On Thu, Feb 28, 2019 at 11:00 PM <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
> Hi,<br>
><br>
> In principle the two procedures should lead to the same result.<br>
><br>
> Are the two calculations well converged with respect to the<br>
> scf iterations? Show us what you obtain when you do "grep :ENE" in the<br>
> scf files.<br>
><br>
> F. Tran<br>
><br>
> On Thursday 2019-02-28 16:14, fatima DFT wrote:<br>
><br>
> >Date: Thu, 28 Feb 2019 16:14:50<br>
> >From: fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>><br>
> >Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
> >To: A Mailing list for WIEN2k users <<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
> >Subject: [Wien] energy and band gap difference between mbj+(SO) and mbj+SO<br>
> ><br>
> >Dear Wien2k Users,<br>
> >Greetings!<br>
> ><br>
> >I have done TB-mBJ calculation for a system.<br>
> >I performed mbj+SO in two different ways and found inconsistency in the total energy.<br>
> ><br>
> >1.<br>
> >done PBE scf<br>
> >saved pbe scf<br>
> >init_mbj_lapw<br>
> >run_lapw -p -i 1 -so -NI<br>
> >saved the calculations<br>
> >opted "0" to perform TB-mBJ<br>
> >run_lapw -p -ec 0.00001 -cc 0.0001 -so -i 400 -NI<br>
> ><br>
> >Total ENE is -164802.17307670 Ry<br>
> ><br>
> ><br>
> >2. Done pbe scf<br>
> >saved pbe_scf<br>
> >init_mbj_lapw<br>
> >run_lapw -p -i 1 -NI<br>
> >saved the calculations<br>
> >opted "0" to perform TB-mBJ<br>
> >run_lapw -p -ec 0.00001 -cc 0.0001 -i 400 -NI<br>
> ><br>
> >saved mbj scf<br>
> >run_lapw -p -ec 0.00001 -cc 0.0001 -so -i 400 -NI<br>
> ><br>
> >Total energy is : -164801.40491264 Ry<br>
> ><br>
> ><br>
> >The total energy difference between the two approaches is -.768 (Ry) ~10eV which is too much.<br>
> ><br>
> >Could someone please help me to understand why I am getting this difference?<br>
> >Which process is okay for mbj+SO calculation? or what is wrong in my calculations?<br>
> ><br>
> >Thanks in advance.<br>
> ><br>
> >Sincerely<br>
> >[cleardot.gif] Fatima<br>
> ><br>
> >_______________________________________________<br>
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</blockquote></div>