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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
メンテ
Page: [1]

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
メンテ
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
メンテ
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.
メンテ
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
メンテ
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
メンテ

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