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 Problems in structure optimization of a slab system Date: 2022/01/20 12:18 Name: Hiroaki Tanaka   Dear users,I want to perform structure optimization calculation of TaAs slab system but have got abnormal results.The following is the input file (some comments and computer-dependent parameters such as System.CurrentDirectory and data.path are removed).----System.Name TaAsSpecies.Number 2Atoms.Number 24Atoms.SpeciesAndCoordinates.Unit FRAC Atoms.UnitVectors.Unit Ang scf.XcType GGA-PBE scf.SpinPolarization off scf.maxIter 1000 scf.EigenvalueSolver band scf.Kgrid 1 11 11 scf.restart offscf.Mixing.type simplescf.Init.Mixing.Weight 0.005scf.max.mixing.weight 0.100ESM.switch on1ESM.buffer.range 4.5MD.Type Opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NHMD.maxIter 2----When I execute OpenMX (ver. 3.9.7 in ISSP supercomputer Ohtaka) using the above input, I got the following result.At MD=1, the SCF was achieved at SCF= 679.The following is the output on the console.----******************* MD= 1 SCF=679 ******************* Poisson's equation using FFT & ESM... Boundary condition = vacuum | cell | vacuum Total number of electrons = 0.000205031 Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: 0.00000 KGrids2: -0.45455 -0.36364 -0.27273 -0.18182 -0.09091 -0.00000 0.09091 0.18182 0.27273 0.36364 0.45454 KGrids3: -0.45454 -0.36363 -0.27273 -0.18182 -0.09091 0.00000 0.09091 0.18182 0.27273 0.36364 0.45455 Eigen, time=0.625056 DM, time=0.000001 1 Ta MulP 6.2249 6.2249 sum 12.4497 2 As MulP 7.7046 7.7046 sum 15.4091 3 Ta MulP 6.2347 6.2347 sum 12.4694 4 As MulP 7.7527 7.7527 sum 15.5054 5 Ta MulP 6.2423 6.2423 sum 12.4846 6 As MulP 7.7571 7.7571 sum 15.5142 7 Ta MulP 6.2415 6.2415 sum 12.4830 8 As MulP 7.7575 7.7575 sum 15.5150 9 Ta MulP 6.2430 6.2430 sum 12.4861 10 As MulP 7.7585 7.7585 sum 15.5170 11 Ta MulP 6.2444 6.2444 sum 12.4888 12 As MulP 7.7548 7.7548 sum 15.5096 13 Ta MulP 6.2429 6.2429 sum 12.4858 14 As MulP 7.7568 7.7568 sum 15.5136 15 Ta MulP 6.2417 6.2417 sum 12.4835 16 As MulP 7.7575 7.7575 sum 15.5150 17 Ta MulP 6.2434 6.2434 sum 12.4868 18 As MulP 7.7584 7.7584 sum 15.5168 19 Ta MulP 6.2443 6.2443 sum 12.4885 20 As MulP 7.7548 7.7548 sum 15.5096 .......... ...... Sum of MulP: up = 168.00000 down = 168.00000 total= 336.00000 ideal(neutral)= 336.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.001000000000 SCF_RENZOKU=-1 Uele = -382.627808407585 dUele = 0.000000876885 NormRD = 0.000095062581 Criterion = 0.000001000000----However, at MD=2 the result is obviously abnormal.MulP becomes zero, and the sum of MulP does not correspond to the actual number of electrons (336).----******************* MD= 2 SCF= 3 ******************* Poisson's equation using FFT & ESM... Boundary condition = vacuum | cell | vacuum Total number of electrons = -322.891092535 Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: 0.00000 KGrids2: -0.45455 -0.36364 -0.27273 -0.18182 -0.09091 -0.00000 0.09091 0.18182 0.27273 0.36364 0.45454 KGrids3: -0.45454 -0.36363 -0.27273 -0.18182 -0.09091 0.00000 0.09091 0.18182 0.27273 0.36364 0.45455 Eigen, time=1.193357 DM, time=0.000000 1 Ta MulP -0.0000 -0.0000 sum -0.0000 2 As MulP -0.0000 -0.0000 sum -0.0000 3 Ta MulP -0.0000 -0.0000 sum -0.0000 4 As MulP -0.0000 -0.0000 sum -0.0000 5 Ta MulP -0.0000 -0.0000 sum -0.0000 6 As MulP -0.0000 -0.0000 sum -0.0000 7 Ta MulP -0.0000 -0.0000 sum -0.0000 8 As MulP -0.0000 -0.0000 sum -0.0000 9 Ta MulP 0.0000 0.0000 sum 0.0000 10 As MulP 0.0000 0.0000 sum 0.0000 11 Ta MulP 0.0000 0.0000 sum 0.0000 12 As MulP 0.0000 0.0000 sum 0.0000 13 Ta MulP 0.0000 0.0000 sum 0.0000 14 As MulP 0.0000 0.0000 sum 0.0000 15 Ta MulP 0.0000 0.0000 sum 0.0000 16 As MulP 0.0000 0.0000 sum 0.0000 17 Ta MulP -0.0000 -0.0000 sum -0.0000 18 As MulP -0.0000 -0.0000 sum -0.0000 19 Ta MulP -0.0000 -0.0000 sum -0.0000 20 As MulP -0.0000 -0.0000 sum -0.0000 .......... ...... Sum of MulP: up = 0.00000 down = 0.00000 total= 0.00000 ideal(neutral)= 336.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.100000000000 SCF_RENZOKU= 0 Uele = 0.000000000000 dUele = 0.000000000000 NormRD = 0.465499075158 Criterion = 0.000001000000----When I check TaAs.dat# file, the positions of the atoms are very close to those of the original input (the difference is about 0.05 Ang).Is there any mistake in my input file, or do you have any suggestions to perform such calculations?Best regards,Hiroaki Tanaka
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 Re: Problems in structure optimization of a slab system ( No.1 ) Date: 2022/01/20 21:01 Name: Naoya Yamaguchi Hi,Although I've not reproduced your issue, I tried an example of `Al-Si111_ESM.dat` after I changed `scf.Mixing.type` from `rmm-diisk` to `simple`, and a similar issue occurs.******************* MD= 1 SCF=43 ******************* Poisson's equation using FFT & ESM... Boundary condition = vacuum | cell | metal Total number of electrons = 0.074122538 Hamiltonian matrix for VNA+dVH+Vxc... Solving the eigenvalue problem... KGrids1: 0.00000 KGrids2: -0.33333 -0.00000 0.33333 KGrids3: -0.33333 0.00000 0.33334 Eigen, time=0.040691 DM, time=0.000000 1 Al MulP 9.9237 9.9237 sum 19.8475 2 Si MulP 5.7850 5.7850 sum 11.5699 3 Si MulP 3.3962 3.3962 sum 6.7924 4 Si MulP -0.0899 -0.0899 sum -0.1799 5 Si MulP -0.0172 -0.0172 sum -0.0344 6 Si MulP -0.0003 -0.0003 sum -0.0006 7 Si MulP 0.0000 0.0000 sum 0.0000 8 Si MulP -0.0000 -0.0000 sum -0.0000 9 Si MulP 0.0000 0.0000 sum 0.0000 10 Al MulP -0.0000 -0.0000 sum -0.0000 Sum of MulP: up = 18.99750 down = 18.99750 total= 37.99500 ideal(neutral)= 38.00000 Total Spin Moment (muB) = 0.000000000000 Mixing_weight= 0.027597253123 SCF_RENZOKU=-1 Uele = 17.783295855037 dUele = 51.306705295423 NormRD = 9.445352129352 Criterion = 0.000001000000I guess that some kind of mixing type is not compatible with the ESM, and a workaround is to use `rmm-diisk` as with the example.When I calculate your input with the following parameters, the issue didn't appear.```scf.Mixing.type rmm-diisk # or rmm-diisvscf.Mixing.StartPulay 15scf.Mixing.History 30```Regards,Naoya Yamaguchi Re: Problems in structure optimization of a slab system ( No.2 ) Date: 2022/01/21 10:16 Name: Hiroaki Tanaka Dear Naoya,Thank you for your suggestion!I will try "rmm-diisk" option.Hiroaki Tanaka Re: Problems in structure optimization of a slab system ( No.3 ) Date: 2022/01/21 12:37 Name: Hiroaki Tanaka I found that "rmm-diisk" option works well.I could complete my structure optimization calculations.Thank you for your help!Best regards,Hiroaki Tanaka

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