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restart Date: 2017/08/12 01:13 Name: tata Hi, I am wondering how the restart of calculations works. I need to supplement my previous work by adding calculations of some new properties eg. DOS. 1. Should the number of MPI processes be the same as before? 2. Is it reasonable to expect that after the only one new SCF step the Utot will be the same as before? 3. Should I set scf.maxIter equal to 1 or 0? Thank you in advance for help. BR, tata

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Re: restart ( No.1 ) Date: 2017/08/12 09:29 Name: T. Ozaki Hi, Please take a look at http://www.openmx-square.org/openmx_man3.8/node46.html > 1. Should the number of MPI processes be the same as before? The number of MPI processes can be different from before. > 2. Is it reasonable to expect that after the only one new SCF step the Utot will be the same as before? > 3. Should I set scf.maxIter equal to 1 or 0? Yes, the one SCF step is enough to get the convergent result. So, please set scf.maxIter to 1. Regards, TO Re: restart ( No.2 ) Date: 2017/08/12 23:10 Name: tata Dear Professor Ozaki, Thank you for answer. I successfully tested restart option on GaAs.dat example, however, not everything works well in my case. Below I attached input file (Fe layer at some distance from Dy2fe14B unit cell): DATA.PATH /home/dft/opt/openmx3.8/DFT_DATA13 System.CurrrentDirectory ./ System.Name dfb level.of.stdout 1 level.of.fileout 2 Species.Number 3 <Definition.of.Atomic.Species Dy Dy8.0-s2p2d2f1 Dy_CA13_OC Fe Fe6.0S-s2p2d1 Fe_CA13S B B7.0-s2p2 B_CA13 Definition.of.Atomic.Species> <scf.pcc.opencore Dy -1 Fe 0 B 0 scf.pcc.opencore> Atoms.Number 132 Atoms.SpeciesAndCoordinates.Unit FRAC <Atoms.SpeciesAndCoordinates 1 Dy 0.13265786 0.26660000 0.00000000 3.0 8.0 2 Dy 0.36493352 0.73340000 0.00000000 3.0 8.0 3 Dy 0.11613783 0.76660000 0.50000000 3.0 8.0 4 Dy 0.38145355 0.23340000 0.50000000 3.0 8.0 5 Dy 0.07085701 0.85760000 0.00000000 3.0 8.0 6 Dy 0.42673436 0.14240000 0.00000000 3.0 8.0 7 Dy 0.31965270 0.64240000 0.50000000 3.0 8.0 8 Dy 0.17793868 0.35760000 0.50000000 3.0 8.0 9 Fe 0.11106240 0.56610000 0.12710000 8.0 6.0 10 Fe 0.38652898 0.43390000 0.87290000 8.0 6.0 11 Fe 0.46470059 0.72320000 0.62710000 8.0 6.0 12 Fe 0.03289079 0.27680000 0.37290000 8.0 6.0 13 Fe 0.38652898 0.43390000 0.12710000 8.0 6.0 14 Fe 0.11106240 0.56610000 0.87290000 8.0 6.0 15 Fe 0.03289079 0.27680000 0.62710000 8.0 6.0 16 Fe 0.46470059 0.72320000 0.37290000 8.0 6.0 17 Fe 0.35985808 0.93390000 0.37290000 8.0 6.0 18 Fe 0.13773329 0.06610000 0.62710000 8.0 6.0 19 Fe 0.21590490 0.77680000 0.87290000 8.0 6.0 20 Fe 0.28168648 0.22320000 0.12710000 8.0 6.0 21 Fe 0.13773329 0.06610000 0.37290000 8.0 6.0 22 Fe 0.35985808 0.93390000 0.62710000 8.0 6.0 23 Fe 0.28168648 0.22320000 0.87290000 8.0 6.0 24 Fe 0.21590490 0.77680000 0.12710000 8.0 6.0 25 Fe 0.01826160 0.35820000 0.17440000 8.0 6.0 26 Fe 0.47932977 0.64180000 0.82560000 8.0 6.0 27 Fe 0.07055846 0.53670000 0.67440000 8.0 6.0 28 Fe 0.42703292 0.46330000 0.32560000 8.0 6.0 29 Fe 0.47932977 0.64180000 0.17440000 8.0 6.0 30 Fe 0.01826160 0.35820000 0.82560000 8.0 6.0 31 Fe 0.42703292 0.46330000 0.67440000 8.0 6.0 32 Fe 0.07055846 0.53670000 0.32560000 8.0 6.0 33 Fe 0.26705729 0.14180000 0.32560000 8.0 6.0 34 Fe 0.23053408 0.85820000 0.67440000 8.0 6.0 35 Fe 0.31935415 0.96330000 0.82560000 8.0 6.0 36 Fe 0.17823723 0.03670000 0.17440000 8.0 6.0 37 Fe 0.23053408 0.85820000 0.32560000 8.0 6.0 38 Fe 0.26705729 0.14180000 0.67440000 8.0 6.0 39 Fe 0.17823723 0.03670000 0.82560000 8.0 6.0 40 Fe 0.31935415 0.96330000 0.17440000 8.0 6.0 41 Fe 0.04816685 0.09680000 0.19950000 8.0 6.0 42 Fe 0.44942453 0.90320000 0.80050000 8.0 6.0 43 Fe 0.20062884 0.59680000 0.69950000 8.0 6.0 44 Fe 0.29696253 0.40320000 0.30050000 8.0 6.0 45 Fe 0.44942453 0.90320000 0.19950000 8.0 6.0 46 Fe 0.04816685 0.09680000 0.80050000 8.0 6.0 47 Fe 0.29696253 0.40320000 0.69950000 8.0 6.0 48 Fe 0.20062884 0.59680000 0.30050000 8.0 6.0 49 Fe 0.15768671 0.31690000 0.24570000 8.0 6.0 50 Fe 0.33990467 0.68310000 0.75430000 8.0 6.0 51 Fe 0.09110898 0.81690000 0.74570000 8.0 6.0 52 Fe 0.40648240 0.18310000 0.25430000 8.0 6.0 53 Fe 0.33990467 0.68310000 0.24570000 8.0 6.0 54 Fe 0.15768671 0.31690000 0.75430000 8.0 6.0 55 Fe 0.40648240 0.18310000 0.74570000 8.0 6.0 56 Fe 0.09110898 0.81690000 0.25430000 8.0 6.0 57 Fe 0.24879569 0.50000000 0.11540000 8.0 6.0 58 Fe 0.24879569 0.50000000 0.88460000 8.0 6.0 59 Fe 0.24879569 0.00000000 0.50000000 8.0 6.0 60 Fe 0.24879569 0.00000000 0.00000000 8.0 6.0 61 Fe 0.00000000 0.00000000 0.61540000 8.0 6.0 62 Fe 0.00000000 0.00000000 0.38460000 8.0 6.0 63 Fe 0.00000000 0.50000000 0.00000000 8.0 6.0 64 Fe 0.00000000 0.50000000 0.50000000 8.0 6.0 65 Fe 0.49759138 0.00000000 0.61540000 8.0 6.0 66 Fe 0.49759138 0.00000000 0.38460000 8.0 6.0 67 Fe 0.49759138 0.50000000 0.00000000 8.0 6.0 68 Fe 0.49759138 0.50000000 0.50000000 8.0 6.0 69 B 0.18510399 0.62800000 0.00000000 1.5 1.5 70 B 0.31248738 0.37200000 0.00000000 1.5 1.5 71 B 0.43389968 0.87200000 0.50000000 1.5 1.5 72 B 0.06369170 0.12800000 0.50000000 1.5 1.5 73 Fe 0.58293190 0.00000000 0.00000000 8.0 6.0 74 Fe 0.58293190 0.00000000 0.25000000 8.0 6.0 75 Fe 0.58293190 0.00000000 0.50000000 8.0 6.0 76 Fe 0.58293190 0.00000000 0.75000000 8.0 6.0 77 Fe 0.58293190 0.33333333 0.00000000 8.0 6.0 78 Fe 0.58293190 0.33333333 0.25000000 8.0 6.0 79 Fe 0.58293190 0.33333333 0.50000000 8.0 6.0 80 Fe 0.58293190 0.33333333 0.75000000 8.0 6.0 81 Fe 0.58293190 0.66666667 0.00000000 8.0 6.0 82 Fe 0.58293190 0.66666667 0.25000000 8.0 6.0 83 Fe 0.58293190 0.66666667 0.50000000 8.0 6.0 84 Fe 0.58293190 0.66666667 0.75000000 8.0 6.0 85 Fe 0.74879569 0.00000000 0.00000000 8.0 6.0 86 Fe 0.74879569 0.00000000 0.25000000 8.0 6.0 87 Fe 0.74879569 0.00000000 0.50000000 8.0 6.0 88 Fe 0.74879569 0.00000000 0.75000000 8.0 6.0 89 Fe 0.74879569 0.33333333 0.00000000 8.0 6.0 90 Fe 0.74879569 0.33333333 0.25000000 8.0 6.0 91 Fe 0.74879569 0.33333333 0.50000000 8.0 6.0 92 Fe 0.74879569 0.33333333 0.75000000 8.0 6.0 93 Fe 0.74879569 0.66666667 0.00000000 8.0 6.0 94 Fe 0.74879569 0.66666667 0.25000000 8.0 6.0 95 Fe 0.74879569 0.66666667 0.50000000 8.0 6.0 96 Fe 0.74879569 0.66666667 0.75000000 8.0 6.0 97 Fe 0.91465948 0.00000000 0.00000000 8.0 6.0 98 Fe 0.91465948 0.00000000 0.25000000 8.0 6.0 99 Fe 0.91465948 0.00000000 0.50000000 8.0 6.0 100 Fe 0.91465948 0.00000000 0.75000000 8.0 6.0 101 Fe 0.91465948 0.33333333 0.00000000 8.0 6.0 102 Fe 0.91465948 0.33333333 0.25000000 8.0 6.0 103 Fe 0.91465948 0.33333333 0.50000000 8.0 6.0 104 Fe 0.91465948 0.33333333 0.75000000 8.0 6.0 105 Fe 0.91465948 0.66666667 0.00000000 8.0 6.0 106 Fe 0.91465948 0.66666667 0.25000000 8.0 6.0 107 Fe 0.91465948 0.66666667 0.50000000 8.0 6.0 108 Fe 0.91465948 0.66666667 0.75000000 8.0 6.0 109 Fe 0.66586379 0.16666667 0.12500000 8.0 6.0 110 Fe 0.66586379 0.16666667 0.37500000 8.0 6.0 111 Fe 0.66586379 0.16666667 0.62500000 8.0 6.0 112 Fe 0.66586379 0.16666667 0.87500000 8.0 6.0 113 Fe 0.66586379 0.50000000 0.12500000 8.0 6.0 114 Fe 0.66586379 0.50000000 0.37500000 8.0 6.0 115 Fe 0.66586379 0.50000000 0.62500000 8.0 6.0 116 Fe 0.66586379 0.50000000 0.87500000 8.0 6.0 117 Fe 0.66586379 0.83333333 0.12500000 8.0 6.0 118 Fe 0.66586379 0.83333333 0.37500000 8.0 6.0 119 Fe 0.66586379 0.83333333 0.62500000 8.0 6.0 120 Fe 0.66586379 0.83333333 0.87500000 8.0 6.0 121 Fe 0.83172758 0.16666667 0.12500000 8.0 6.0 122 Fe 0.83172758 0.16666667 0.37500000 8.0 6.0 123 Fe 0.83172758 0.16666667 0.62500000 8.0 6.0 124 Fe 0.83172758 0.16666667 0.87500000 8.0 6.0 125 Fe 0.83172758 0.50000000 0.12500000 8.0 6.0 126 Fe 0.83172758 0.50000000 0.37500000 8.0 6.0 127 Fe 0.83172758 0.50000000 0.62500000 8.0 6.0 128 Fe 0.83172758 0.50000000 0.87500000 8.0 6.0 129 Fe 0.83172758 0.83333333 0.12500000 8.0 6.0 130 Fe 0.83172758 0.83333333 0.37500000 8.0 6.0 131 Fe 0.83172758 0.83333333 0.62500000 8.0 6.0 132 Fe 0.83172758 0.83333333 0.87500000 8.0 6.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU <Atoms.UnitVectors 33.21504504666667 0.00000000000 0.00000000000 0.00000000000 16.52752 0.00000000000 0.00000000000 0.00000000000 22.633216 Atoms.UnitVectors> scf.restart off scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization on # On|Off scf.ElectronicTemperature 800.0 # default=300 (K) scf.energycutoff 500 # default=150 (Ry) scf.Ngrid 280 120 162 scf.maxIter 400 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 5 5 5 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.300 # default=0.40 scf.Mixing.History 50 # default=5 scf.Mixing.StartPulay 30 # default=6 scf.Mixing.EveryPulay 1 scf.criterion 1.0e-4 # default=1.0e-6 (Hartree) The SCF was obtained after ~100 iteration. Then I tried restart option with scf.maxIter=1. Unfortunately, I obtained unexpected result: ******************* MD= 1 SCF= 1 ******************* <Restart> Found restart files <Poisson> Poisson's equation using FFT... <Band> Solving the eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 <Band_DFT> Eigen, time=636.787671 <Band_DFT> DM, time=840.526519 1 Dy MulP 0.0072 0.0072 sum 0.0144 diff 0.0000 2 Dy MulP 0.0072 0.0072 sum 0.0144 diff 0.0000 3 Dy MulP 0.0072 0.0072 sum 0.0143 diff 0.0000 4 Dy MulP 0.0072 0.0072 sum 0.0143 diff 0.0000 5 Dy MulP 0.0095 0.0095 sum 0.0190 diff 0.0000 6 Dy MulP 0.0095 0.0095 sum 0.0190 diff 0.0000 7 Dy MulP 0.0079 0.0079 sum 0.0157 diff 0.0000 8 Dy MulP 0.0079 0.0079 sum 0.0157 diff 0.0000 9 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 10 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 11 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 12 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 13 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 14 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 15 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 16 Fe MulP 0.0051 0.0051 sum 0.0102 diff 0.0000 17 Fe MulP 0.0046 0.0046 sum 0.0092 diff 0.0000 18 Fe MulP 0.0046 0.0046 sum 0.0092 diff 0.0000 19 Fe MulP 0.0044 0.0044 sum 0.0089 diff 0.0000 20 Fe MulP 0.0044 0.0044 sum 0.0089 diff 0.0000 .......... ...... Sum of MulP: up = 1.00000 down = 1.00000 total= 2.00000 ideal(neutral)= 1780.00000 <DFT> Total Spin Moment (muB) = 0.000000000000 <DFT> Mixing_weight= 0.010000000000 <DFT> Uele = -nan dUele = 1.000000000000 <DFT> NormRD = 1.000000000000 Criterion = 0.000100000000 <MD= 1> Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 <MD= 1> Total Energy Force calculation #6 Force calculation #7 ******************************************************* Dipole moment (Debye) ******************************************************* Absolute D -nan Dx Dy Dz Total -nan -nan -nan Core 72846.01222179 32094.71322090 44929.31026035 Electron -nan -nan -nan Back ground -0.00000000 -0.00000000 -0.00000000 ******************************************************* Total Energy (Hartree) at MD = 1 ******************************************************* Uele = -nan Ukin = 5.781135232897 UH0 = -117255.587374126626 UH1 = -nan Una = -3.016464395281 Unl = -0.738971502455 Uxc0 = -nan Uxc1 = -nan Ucore = 107850.680336488702 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -nan I would like to mention that restart with scf.maxIter>1 works well. WBR, tata Re: restart ( No.3 ) Date: 2017/08/12 23:12 Name: tata Remark: initial calculations on Dy2Fe14B - Fe system were performed on 144 CPU's while restart on 32 ones. Re: restart ( No.4 ) Date: 2017/08/17 15:13 Name: T. Ozaki Hi, I also did the same restart calculation with your input, and had no problem even if the scf.maxIter is set to 1. I am wondering that you used old versions of OpenMX, and/or that you exported the restart file to another machine. In both the cases, the successful restart calc. may not be guaranteed. Best regards, TO Re: restart ( No.5 ) Date: 2017/08/17 18:22 Name: tata Dear Prof. Ozaki, Indeed, I have restarted calculations using not the same machine as in case of initial calculations. Thank you for the time devoting to my problem. WBR, tata

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