[Wien] energy and band gap difference between mbj+(SO) and mbj+SO
fatima DFT
fatimadft5 at gmail.com
Sat Mar 2 14:49:22 CET 2019
Dear Sir,
You are true.
Total ENE in both the cases is almost same now.
The problem occurred was. The mbj+SO (in single process) was terminated
multiple times and restarting may may have caused the problem?
Now I have done both fresh calculations and scf finished without any
interruption resulting the total energy same.
regards
Fatima
On Fri, Mar 1, 2019 at 2:37 AM <tran at theochem.tuwien.ac.at> wrote:
> The two calculations seem to be well converged.
> Did you check that all input files (struct, in0, in1, etc.)
> of the two calculations are the same?
> Is it a magnetic system?
>
>
> On Thursday 2019-02-28 18:59, fatima DFT wrote:
>
> >Date: Thu, 28 Feb 2019 18:59:34
> >From: fatima DFT <fatimadft5 at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: Re: [Wien] energy and band gap difference between mbj+(SO) and
> mbj+SO
> >
> >Below are the results
> >
> >(1) When -SO applied simultaneously with mBJ:
> >
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119131549
> >:DIS : CHARGE DISTANCE ( 0.0001106 for atom 3 spin 1)
> 0.0000816
> >:PLANE: PW TOTAL 8.2043 DISTAN 5.49E-05 6.70E-04 %
> >:CHARG: CLM/ATOM 1059.7473 DISTAN 7.90E-05 7.46E-06 %
> >:RANK : ACTIVE 4.04/8 = 50.52 %
> >:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.92 PRED 0.18 NEXT 0.34 BETA
> 0.66
> >:DIRP : |MSR1|= 3.995E-05 |PRATT|= 5.494E-05 ANGLE= 22.1 DEGREES
> >:DIRQ : |MSR1|= 2.075E-04 |PRATT|= 2.371E-04 ANGLE= 19.8 DEGREES
> >:DIRT : |MSR1|= 2.113E-04 |PRATT|= 2.434E-04 ANGLE= 20.0 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164801.40499891
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119201578
> >:DIS : CHARGE DISTANCE ( 0.0000129 for atom 3 spin 1)
> 0.0000085
> >:PLANE: PW TOTAL 8.2043 DISTAN 7.11E-06 8.67E-05 %
> >:CHARG: CLM/ATOM 1059.7473 DISTAN 8.44E-06 7.97E-07 %
> >:RANK : ACTIVE 3.41/8 = 42.66 %
> >:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.11 PRED 0.34 NEXT 0.32 BETA
> 0.83
> >:DIRP : |MSR1|= 7.478E-06 |PRATT|= 7.114E-06 ANGLE= 31.2 DEGREES
> >:DIRQ : |MSR1|= 3.450E-05 |PRATT|= 2.533E-05 ANGLE= 29.3 DEGREES
> >:DIRT : |MSR1|= 3.530E-05 |PRATT|= 2.631E-05 ANGLE= 29.6 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164801.40492477
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119217580
> >:DIS : CHARGE DISTANCE ( 0.0000045 for atom 3 spin 1)
> 0.0000020
> >:PLANE: PW TOTAL 8.2043 DISTAN 3.07E-06 3.75E-05 %
> >:CHARG: CLM/ATOM 1059.7473 DISTAN 2.44E-06 2.31E-07 %
> >:RANK : ACTIVE 4.64/11 = 42.17 %
> >:DIRM : MEMORY 11/12 SCALE 1.000 RED 0.30 PRED 0.32 NEXT 0.83 BETA
> 0.94
> >:DIRP : |MSR1|= 7.789E-06 |PRATT|= 3.073E-06 ANGLE= 60.3 DEGREES
> >:DIRQ : |MSR1|= 2.725E-05 |PRATT|= 7.335E-06 ANGLE= 86.0 DEGREES
> >:DIRT : |MSR1|= 2.834E-05 |PRATT|= 7.952E-06 ANGLE= 83.4 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164801.40491210
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119235705
> >:DIS : CHARGE DISTANCE ( 0.0000113 for atom 3 spin 1)
> 0.0000077
> >:PLANE: PW TOTAL 8.2044 DISTAN 6.06E-06 7.39E-05 %
> >:CHARG: CLM/ATOM 1059.7474 DISTAN 7.61E-06 7.18E-07 %
> >:RANK : ACTIVE 4.92/12 = 40.96 %
> >:DIRM : MEMORY 12/12 SCALE 1.000 RED 2.97 PRED 0.83 NEXT 0.33 BETA
> 0.75
> >:DIRP : |MSR1|= 5.281E-06 |PRATT|= 6.064E-06 ANGLE= 31.4 DEGREES
> >:DIRQ : |MSR1|= 3.236E-05 |PRATT|= 2.283E-05 ANGLE= 32.6 DEGREES
> >:DIRT : |MSR1|= 3.279E-05 |PRATT|= 2.362E-05 ANGLE= 33.0 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164801.40490145
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8119227978
> >:DIS : CHARGE DISTANCE ( 0.0000099 for atom 3 spin 1)
> 0.0000078
> >:PLANE: PW TOTAL 8.2043 DISTAN 4.43E-06 5.40E-05 %
> >:CHARG: CLM/ATOM 1059.7473 DISTAN 7.50E-06 7.07E-07 %
> >:RANK : ACTIVE 5.41/13 = 41.62 %
> >:DIRM : MEMORY 13/12 SCALE 1.000 RED 0.97 PRED 0.33 NEXT 0.16 BETA
> 0.94
> >:DIRP : |MSR1|= 7.520E-06 |PRATT|= 4.427E-06 ANGLE= 144.2 DEGREES
> >:DIRQ : |MSR1|= 3.307E-05 |PRATT|= 2.249E-05 ANGLE= 164.5 DEGREES
> >:DIRT : |MSR1|= 3.392E-05 |PRATT|= 2.292E-05 ANGLE= 163.1 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164801.40491264
> >
> >
> >(2) When first performed mbj and then applied -SO with simple scf
> calculation:
> >
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135912669
> >:DIS : CHARGE DISTANCE ( 0.0001741 for atom 3 spin 1)
> 0.0000852
> >:PLANE: PW TOTAL 8.2266 DISTAN 7.30E-05 8.88E-04 %
> >:CHARG: CLM/ATOM 1059.7682 DISTAN 9.42E-05 8.88E-06 %
> >:RANK : ACTIVE 7.80/10 = 78.01 %
> >:DIRM : MEMORY 10/8 SCALE 1.000 RED 1.12 PRED 0.04 NEXT 0.06 BETA
> 0.96
> >:DIRP : |MSR1|= 1.948E-05 |PRATT|= 7.304E-05 ANGLE= 25.8 DEGREES
> >:DIRQ : |MSR1|= 6.537E-05 |PRATT|= 2.825E-04 ANGLE= 36.1 DEGREES
> >:DIRT : |MSR1|= 6.821E-05 |PRATT|= 2.917E-04 ANGLE= 35.5 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164802.17300771
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135865066
> >:DIS : CHARGE DISTANCE ( 0.0001223 for atom 3 spin 1)
> 0.0000605
> >:PLANE: PW TOTAL 8.2266 DISTAN 5.08E-05 6.17E-04 %
> >:CHARG: CLM/ATOM 1059.7682 DISTAN 6.65E-05 6.27E-06 %
> >:RANK : ACTIVE 7.07/9 = 78.59 %
> >:DIRM : MEMORY 9/8 SCALE 1.000 RED 0.71 PRED 0.06 NEXT 0.09 BETA
> 0.93
> >:DIRP : |MSR1|= 3.447E-05 |PRATT|= 5.077E-05 ANGLE= 28.0 DEGREES
> >:DIRQ : |MSR1|= 1.060E-04 |PRATT|= 1.994E-04 ANGLE= 37.5 DEGREES
> >:DIRT : |MSR1|= 1.114E-04 |PRATT|= 2.058E-04 ANGLE= 37.0 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164802.17303076
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135782348
> >:DIS : CHARGE DISTANCE ( 0.0000328 for atom 3 spin 1)
> 0.0000161
> >:PLANE: PW TOTAL 8.2266 DISTAN 1.26E-05 1.53E-04 %
> >:CHARG: CLM/ATOM 1059.7682 DISTAN 1.78E-05 1.68E-06 %
> >:RANK : ACTIVE 5.51/8 = 68.83 %
> >:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.27 PRED 0.09 NEXT 0.20 BETA
> 0.99
> >:DIRP : |MSR1|= 7.703E-06 |PRATT|= 1.262E-05 ANGLE= 32.9 DEGREES
> >:DIRQ : |MSR1|= 1.989E-05 |PRATT|= 5.342E-05 ANGLE= 39.5 DEGREES
> >:DIRT : |MSR1|= 2.133E-05 |PRATT|= 5.489E-05 ANGLE= 39.6 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164802.17306503
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135761573
> >:DIS : CHARGE DISTANCE ( 0.0000179 for atom 3 spin 1)
> 0.0000095
> >:PLANE: PW TOTAL 8.2266 DISTAN 7.62E-06 9.26E-05 %
> >:CHARG: CLM/ATOM 1059.7682 DISTAN 1.02E-05 9.62E-07 %
> >:RANK : ACTIVE 5.09/8 = 63.67 %
> >:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.57 PRED 0.20 NEXT 0.33 BETA
> 0.98
> >:DIRP : |MSR1|= 9.230E-06 |PRATT|= 7.620E-06 ANGLE= 38.1 DEGREES
> >:DIRQ : |MSR1|= 2.364E-05 |PRATT|= 3.060E-05 ANGLE= 39.1 DEGREES
> >:DIRT : |MSR1|= 2.538E-05 |PRATT|= 3.153E-05 ANGLE= 39.5 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164802.17307018
> >:FER : F E R M I - ENERGY(TETRAH.M.)= 0.8135740567
> >:DIS : CHARGE DISTANCE ( 0.0000058 for atom 3 spin 1)
> 0.0000031
> >:PLANE: PW TOTAL 8.2266 DISTAN 3.94E-06 4.79E-05 %
> >:CHARG: CLM/ATOM 1059.7682 DISTAN 3.53E-06 3.33E-07 %
> >:RANK : ACTIVE 4.45/8 = 55.57 %
> >:DIRM : MEMORY 8/8 SCALE 1.000 RED 0.36 PRED 0.33 NEXT 0.83 BETA
> 0.99
> >:DIRP : |MSR1|= 3.012E-06 |PRATT|= 3.944E-06 ANGLE= 86.3 DEGREES
> >:DIRQ : |MSR1|= 8.349E-06 |PRATT|= 1.060E-05 ANGLE= 54.1 DEGREES
> >:DIRT : |MSR1|= 8.876E-06 |PRATT|= 1.131E-05 ANGLE= 58.4 DEGREES
> >:ENE : ********** TOTAL ENERGY IN Ry = -164802.17307670
> >
> >
> >
> >
> >On Thu, Feb 28, 2019 at 11:00 PM <tran at theochem.tuwien.ac.at> wrote:
> > Hi,
> >
> > In principle the two procedures should lead to the same result.
> >
> > Are the two calculations well converged with respect to the
> > scf iterations? Show us what you obtain when you do "grep :ENE" in
> the
> > scf files.
> >
> > F. Tran
> >
> > On Thursday 2019-02-28 16:14, fatima DFT wrote:
> >
> > >Date: Thu, 28 Feb 2019 16:14:50
> > >From: fatima DFT <fatimadft5 at gmail.com>
> > >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> > >To: A Mailing list for WIEN2k users <
> Wien at zeus.theochem.tuwien.ac.at>
> > >Subject: [Wien] energy and band gap difference between mbj+(SO)
> and mbj+SO
> > >
> > >Dear Wien2k Users,
> > >Greetings!
> > >
> > >I have done TB-mBJ calculation for a system.
> > >I performed mbj+SO in two different ways and found inconsistency
> in the total energy.
> > >
> > >1.
> > >done PBE scf
> > >saved pbe scf
> > >init_mbj_lapw
> > >run_lapw -p -i 1 -so -NI
> > >saved the calculations
> > >opted "0" to perform TB-mBJ
> > >run_lapw -p -ec 0.00001 -cc 0.0001 -so -i 400 -NI
> > >
> > >Total ENE is -164802.17307670 Ry
> > >
> > >
> > >2. Done pbe scf
> > >saved pbe_scf
> > >init_mbj_lapw
> > >run_lapw -p -i 1 -NI
> > >saved the calculations
> > >opted "0" to perform TB-mBJ
> > >run_lapw -p -ec 0.00001 -cc 0.0001 -i 400 -NI
> > >
> > >saved mbj scf
> > >run_lapw -p -ec 0.00001 -cc 0.0001 -so -i 400 -NI
> > >
> > >Total energy is : -164801.40491264 Ry
> > >
> > >
> > >The total energy difference between the two approaches is -.768
> (Ry) ~10eV which is too much.
> > >
> > >Could someone please help me to understand why I am getting this
> difference?
> > >Which process is okay for mbj+SO calculation? or what is wrong in
> my calculations?
> > >
> > >Thanks in advance.
> > >
> > >Sincerely
> > >[cleardot.gif] Fatima
> > >
> > >_______________________________________________
> > Wien mailing list
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> >
> >
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