[Pw_forum] about the from scale_h : error
Wei Zhou
zdw2000 at gmail.com
Wed Mar 3 15:15:01 CET 2010
I
2010/3/3 Lorenzo Paulatto <paulatto at sissa.it>
> On Wed, 03 Mar 2010 14:28:47 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
> > if I add the cell_factor =3.0 to the &CELL, then the error became
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > task # 2
> > from electrons : error # 1
> > charge is wrong
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> This is strange, I was able to run your input more or less without any
> problem (the bfgs algorithm had some problems toward the end of the
> minimization, but unrelated to the charge one). You may try to disable
> charge density extrapolation (check in the manual, I don't remember the
> keyword) to be safer. I think you have encountered some kind of
> library-specific bug, or similar, can you please provide the full output,
> as well as the make.sys file so that I can have a look? Finally, are you
> using pools or openmp parallelization?
>
> regards
>
> --OUTPUT
> WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job
> will be run on the current machine only.
> Program PWSCF v.4.1.2 starts ...
> Today is 3Mar2010 at 22:19:18
> Parallel version (MPI)
> Number of processors in use: 4
> R & G space division: proc/pool = 4
> For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
> Current dimensions of program pwscf are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 3
> Waiting for input...
> Subspace diagonalization in iterative solution of the eigenvalue
> problem:
> a parallel distributed memory algorithm will be used,
> eigenstates matrixes will be distributed block like on
> ortho sub-group = 2* 2 procs
>
> Planes per process (thick) : nr3 = 50 npp = 13 ncplane = 1024
> Planes per process (smooth): nr3s= 30 npps= 8 ncplanes= 324
>
> Proc/ planes cols G planes cols G columns G
> Pool (dense grid) (smooth grid) (wavefct grid)
> 1 13 162 5256 8 53 1009 19 195
> 2 13 163 5261 8 52 990 18 192
> 3 12 162 5254 7 53 1003 18 192
> 4 12 162 5254 7 53 993 18 194
> tot 50 649 21025 30 211 3995 73 773
>
>
> bravais-lattice index = 4
> lattice parameter (a_0) = 5.6000 a.u.
> unit-cell volume = 238.9940 (a.u.)^3
> number of atoms/cell = 2
> number of atomic types = 1
> number of electrons = 20.00
> number of Kohn-Sham states= 30
> kinetic-energy cutoff = 25.0000 Ry
> charge density cutoff = 300.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.7000
> number of iterations used = 8 plain mixing
> Exchange-correlation = SLA PW PBE PBE (1434)
> nstep = 100
>
> celldm(1)= 5.600000 celldm(2)= 0.000000 celldm(3)= 1.571420
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
> crystal axes: (cart. coord. in units of a_0)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( -0.500000 0.866025 0.000000 )
> a(3) = ( 0.000000 0.000000 1.571420 )
> reciprocal axes: (cart. coord. in units 2 pi/a_0)
> b(1) = ( 1.000000 0.577350 0.000000 )
> b(2) = ( 0.000000 1.154701 0.000000 )
> b(3) = ( 0.000000 0.000000 0.636367 )
>
> PseudoPot. # 1 for Ba read from file Ba.pbe-nsp-van.UPF
> Pseudo is Ultrasoft + core correction, Zval = 10.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 907 points, 6 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> l(5) = 2
> l(6) = 2
> Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200
> 1.200
> 1.200 1.200
> atomic species valence mass pseudopotential
> Ba 10.00 137.32700 Ba( 1.00)
> 24 Sym.Ops. (with inversion)
>
> Cartesian axes
> site n. atom positions (a_0 units)
> 1 Ba tau( 1) = ( 0.0000000 0.5773503 0.3928550
> )
> 2 Ba tau( 2) = ( 0.5000000 0.2886751 1.1785650
> )
> number of k points= 120 gaussian broad. (Ry)= 0.0120 ngauss =
> 1
> cart. coord. in units 2pi/a_0
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
> k( 2) = ( 0.0000000 0.0000000 0.0795459), wk = 0.0025510
> k( 3) = ( 0.0000000 0.0000000 0.1590918), wk = 0.0025510
> ................................
> k( 116) = ( 0.2857143 0.5773503 0.0000000), wk = 0.0076531
> k( 117) = ( 0.2857143 0.5773503 0.0795459), wk = 0.0153061
> k( 118) = ( 0.2857143 0.5773503 0.1590918), wk = 0.0153061
> k( 119) = ( 0.2857143 0.5773503 0.2386377), wk = 0.0153061
> k( 120) = ( 0.2857143 0.5773503 -0.3181836), wk = 0.0076531
> G cutoff = 238.3074 ( 21025 G-vectors) FFT grid: ( 32, 32, 50)
> G cutoff = 79.4358 ( 3995 G-vectors) smooth grid: ( 18, 18, 30)
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 0.06 Mb ( 135, 30)
> NL pseudopotentials 0.07 Mb ( 135, 36)
> Each V/rho on FFT grid 0.20 Mb ( 13312)
> Each G-vector array 0.04 Mb ( 5256)
> G-vector shells 0.04 Mb ( 5256)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 0.25 Mb ( 135, 120)
> Each subspace H/S matrix 0.22 Mb ( 120, 120)
> Each <psi_i|beta_j> matrix 0.02 Mb ( 36, 30)
> Arrays for rho mixing 1.62 Mb ( 13312, 8)
> Initial potential from superposition of free atoms
> starting charge 19.97000, renormalised to 20.00000
> Starting wfc are 26 atomic + 4 random wfc
> total cpu time spent up to now is 1.85 secs
> per-process dynamical memory: 5.3 Mb
> Self-consistent Calculation
> iteration # 1 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 5.2
> Threshold (ethr) on eigenvalues was too large:
> Diagonalizing with lowered threshold
> Davidson diagonalization with overlap
> ethr = 7.21E-04, avg # of iterations = 1.1
> total cpu time spent up to now is 16.78 secs
> total energy = -180.05547275 Ry
> Harris-Foulkes estimate = -180.15409713 Ry
> estimated scf accuracy < 0.14546748 Ry
> iteration # 2 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 7.27E-04, avg # of iterations = 2.6
> total cpu time spent up to now is 22.28 secs
> total energy = -180.08201004 Ry
> Harris-Foulkes estimate = -180.08310411 Ry
> estimated scf accuracy < 0.00157673 Ry
> iteration # 3 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 7.88E-06, avg # of iterations = 6.2
> total cpu time spent up to now is 34.75 secs
> total energy = -180.08234243 Ry
> Harris-Foulkes estimate = -180.08239032 Ry
> estimated scf accuracy < 0.00008663 Ry
> iteration # 4 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 4.33E-07, avg # of iterations = 2.2
> total cpu time spent up to now is 39.36 secs
> total energy = -180.08234940 Ry
> Harris-Foulkes estimate = -180.08234952 Ry
> estimated scf accuracy < 0.00000068 Ry
> iteration # 5 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 3.38E-09, avg # of iterations = 2.1
> total cpu time spent up to now is 44.28 secs
> total energy = -180.08234965 Ry
> Harris-Foulkes estimate = -180.08234968 Ry
> estimated scf accuracy < 0.00000010 Ry
> iteration # 6 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 5.00E-10, avg # of iterations = 2.0
> total cpu time spent up to now is 49.06 secs
> End of self-consistent calculation
> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
> -7.5077 -4.2553 4.8253 12.5286 12.5286 14.2044 14.2044 14.8220
> 21.7352 23.9498 25.7465 25.7465 26.0251 27.1761 27.5311 27.5311
> 27.5552 27.5552 27.9377 28.2291 28.2291 28.3829 31.2562 36.6993
> 36.6993 39.3932 39.3933 41.4102 41.4102 41.6156
> .............................
> -4.0241 -3.7851 6.4145 6.9382 7.1591 9.1534 11.1024 11.6687
> 20.8019 24.5531 24.8598 26.0962 27.5308 27.8333 28.2100 28.6546
> 30.4432 30.5194 33.3446 34.2433 34.3662 35.4987 36.0440 37.0388
> 39.6977 39.8126 40.1051 40.2970 41.0627 41.7419
> k = 0.2857 0.5774 0.2386 ( 505 PWs) bands (ev):
> -3.9413 -3.8102 6.1676 6.3855 7.4222 8.5510 12.1481 12.4976
> 22.0663 23.3220 23.5590 25.4455 26.5093 27.4481 28.4395 28.5762
> 29.6446 29.7275 34.8198 35.9627 36.0383 36.8640 37.3254 37.5860
> 39.2276 39.6133 39.8864 39.8885 41.1669 41.2481
> k = 0.2857 0.5774-0.3182 ( 502 PWs) bands (ev):
> -3.8637 -3.8637 6.1211 6.1211 7.9395 7.9395 12.7061 12.7061
> 22.8290 22.8290 23.7925 23.7925 26.8634 26.8634 28.8438 28.8438
> 29.1672 29.1672 36.0364 36.0364 37.1475 37.1475 37.9938 37.9938
> 38.8055 38.8055 39.9043 39.9043 41.2094 41.2094
> the Fermi energy is 23.2963 ev
> ! total energy = -180.08234966 Ry
> Harris-Foulkes estimate = -180.08234967 Ry
> estimated scf accuracy < 9.8E-09 Ry
> The total energy is the sum of the following terms:
> one-electron contribution = 31.54953500 Ry
> hartree contribution = 3.68728415 Ry
> xc contribution = -98.07090733 Ry
> ewald contribution = -117.24829605 Ry
> smearing contrib. (-TS) = 0.00003456 Ry
> convergence has been achieved in 6 iterations
> Forces acting on atoms (Ry/au):
> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
> Total force = 0.000000 Total SCF correction = 0.000000
>
> entering subroutine stress ...
> total stress (Ry/bohr**3) (kbar) P=
> 356.42
> 0.00262856 0.00000000 0.00000000 386.67 0.00 0.00
> 0.00000000 0.00262856 0.00000000 0.00 386.67 0.00
> 0.00000000 0.00000000 0.00201147 0.00 0.00 295.90
>
> BFGS Geometry Optimization
> number of scf cycles = 1
> number of bfgs steps = 0
> enthalpy new = -179.2700254431 Ry
> new trust radius = 0.2000000000 bohr
> new conv_thr = 0.0000000100 Ry
> new unit-cell volume = 214.73402 a.u.^3 ( 31.82030 Ang^3 )
> CELL_PARAMETERS (alat)
> 0.972380845 0.000000000 0.000000000
> -0.486190423 0.842106514 0.000000000
> 0.000000000 0.000000000 1.493252878
> ATOMIC_POSITIONS (crystal)
> Ba 0.333333333 0.666666667 0.250000000
> Ba 0.666666667 0.333333333 0.750000000
>
> Writing output data file ba.save
> NEW-OLD atomic charge density approx. for the potential
> NEW k-points:
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
> k( 2) = ( 0.0000000 0.0000000 0.0837099), wk = 0.0025510
> k( 3) = ( 0.0000000 0.0000000 0.1674197), wk = 0.0025510
> k( 4) = ( 0.0000000 0.0000000 0.2511296), wk = 0.0025510
> .............................
> k( 118) = ( 0.2938296 0.5937491 0.1674197), wk = 0.0153061
> k( 119) = ( 0.2938296 0.5937491 0.2511296), wk = 0.0153061
> k( 120) = ( 0.2938296 0.5937491 -0.3348395), wk = 0.0076531
> extrapolated charge 17.74385, renormalised to 20.00000
> total cpu time spent up to now is 51.69 secs
> per-process dynamical memory: 4.5 Mb
> Self-consistent Calculation
> iteration # 1 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-06, avg # of iterations = 8.5
> total cpu time spent up to now is 67.75 secs
> total energy = -179.97041147 Ry
> Harris-Foulkes estimate = -177.83374248 Ry
> estimated scf accuracy < 0.03695251 Ry
> iteration # 2 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.85E-04, avg # of iterations = 4.8
> total cpu time spent up to now is 77.97 secs
> total energy = -180.02045962 Ry
> Harris-Foulkes estimate = -180.03224157 Ry
> estimated scf accuracy < 0.02356776 Ry
> iteration # 3 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.18E-04, avg # of iterations = 2.2
> total cpu time spent up to now is 82.47 secs
> total energy = -180.01971209 Ry
> Harris-Foulkes estimate = -180.02210285 Ry
> estimated scf accuracy < 0.00370170 Ry
> iteration # 4 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.85E-05, avg # of iterations = 4.1
> total cpu time spent up to now is 89.38 secs
> total energy = -180.02038207 Ry
> Harris-Foulkes estimate = -180.02040479 Ry
> estimated scf accuracy < 0.00004705 Ry
> iteration # 5 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 2.35E-07, avg # of iterations = 2.6
> total cpu time spent up to now is 94.79 secs
> total energy = -180.02038810 Ry
> Harris-Foulkes estimate = -180.02039556 Ry
> estimated scf accuracy < 0.00000846 Ry
> iteration # 6 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 4.23E-08, avg # of iterations = 2.0
> total cpu time spent up to now is 99.60 secs
> total energy = -180.02039034 Ry
> Harris-Foulkes estimate = -180.02039133 Ry
> estimated scf accuracy < 0.00000130 Ry
> iteration # 7 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 6.52E-09, avg # of iterations = 2.0
> total cpu time spent up to now is 104.41 secs
> total energy = -180.02039065 Ry
> Harris-Foulkes estimate = -180.02039066 Ry
> estimated scf accuracy < 0.00000002 Ry
> iteration # 8 ecut= 25.00 Ry beta=0.70
> Davidson diagonalization with overlap
> ethr = 8.60E-11, avg # of iterations = 1.7
> total cpu time spent up to now is 108.73 secs
> End of self-consistent calculation
> k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
> -5.9352 -1.5838 6.3491 15.1342 15.1342 17.3993 17.3993 18.5458
> 23.8348 25.7969 27.8380 28.1470 28.1470 29.7371 29.7371 30.2050
> 30.2050 30.2872 30.2872 30.5813 31.5261 31.6805 34.0063 40.1211
> 40.1211 43.4906 43.4906 44.4380 45.4547 45.5237
> ...........................
> k = 0.2938 0.5937 0.1674 ( 505 PWs) bands (ev):
> -1.6133 -1.2795 8.1641 8.8019 8.9581 11.4601 13.7618 14.4344
> 22.9370 27.5835 27.5919 28.8628 29.9563 30.2835 31.1011 31.1550
> 33.1452 33.1820 36.6391 37.9313 38.2991 38.6433 39.1904 40.9201
> 43.0673 43.0685 43.7739 43.9050 44.3872 44.5220
> k = 0.2938 0.5937 0.2511 ( 505 PWs) bands (ev):
> -1.4826 -1.2970 7.8249 8.0963 9.2964 10.6999 15.1033 15.5347
> 24.4117 26.0624 26.3436 28.1432 28.8718 29.9518 30.9253 30.9892
> 32.2222 32.2329 38.2110 39.9442 39.9559 40.1704 40.6617 41.2719
> 42.9339 43.1192 43.1294 43.2778 44.4365 44.4925
> k = 0.2938 0.5937-0.3348 ( 502 PWs) bands (ev):
> -1.3659 -1.3659 7.7590 7.7590 9.9393 9.9393 15.8344 15.8344
> 25.4841 25.4841 26.3126 26.3126 29.2729 29.2729 31.4118 31.4118
> 31.5406 31.5406 39.6484 39.6484 41.0258 41.0258 41.4271 41.4271
> 42.4194 42.4194 43.1321 43.1321 44.4583 44.4583
> the Fermi energy is 25.6489 ev
> ! total energy = -180.02039065 Ry
> Harris-Foulkes estimate = -180.02039065 Ry
> estimated scf accuracy < 1.0E-09 Ry
> The total energy is the sum of the following terms:
> one-electron contribution = 36.88903660 Ry
> hartree contribution = 2.91419118 Ry
> xc contribution = -98.35334426 Ry
> ewald contribution = -121.47020511 Ry
> smearing contrib. (-TS) = -0.00006906 Ry
> convergence has been achieved in 8 iterations
> Forces acting on atoms (Ry/au):
> atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
> atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
> Total force = 0.000000 Total SCF correction = 0.000000
>
> entering subroutine stress ...
> total stress (Ry/bohr**3) (kbar) P=
> 421.03
> 0.00318745 0.00000000 0.00000000 468.89 0.00 0.00
> 0.00000000 0.00318745 0.00000000 0.00 468.89 0.00
> 0.00000000 0.00000000 0.00221141 0.00 0.00 325.31
>
> number of scf cycles = 2
> number of bfgs steps = 1
> enthalpy old = -179.2700254431 Ry
> enthalpy new = -179.2905244161 Ry
> CASE: enthalpy_new < enthalpy_old
> new trust radius = 0.6259677229 bohr
> new conv_thr = 0.0000000010 Ry
> new unit-cell volume = 156.64138 a.u.^3 ( 23.21186 Ang^3 )
> CELL_PARAMETERS (alat)
> 0.917924413 0.000000000 0.000000000
> -0.458962207 0.794945860 0.000000000
> 0.000000000 0.000000000 1.222356706
> ATOMIC_POSITIONS (crystal)
> Ba 0.333333333 0.666666667 0.250000000
> Ba 0.666666667 0.333333333 0.750000000
>
> Writing output data file ba.save
> first order wave-functions extrapolation
> first order charge density extrapolation
> NEW k-points:
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
> k( 2) = ( 0.0000000 0.0000000 0.1022615), wk = 0.0025510
> k( 3) = ( 0.0000000 0.0000000 0.2045230), wk = 0.0025510
> ..............................
> k( 97) = ( 0.2334459 0.4043402 0.1022615), wk = 0.0153061
> k( 98) = ( 0.2334459 0.4043402 0.2045230), wk = 0.0153061
> k( 99) = ( 0.2334459 0.4043402 0.3067844), wk = 0.0153061
> k( 100) = ( 0.2334459 0.4043402 -0.4090459), wk = 0.0076531
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from scale_h : error # 1
> Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> k( 101) = ( 0.2334459 0.4941936 0.0000000), wk = 0.0153061
> k( 102) = ( 0.2334459 0.4941936 0.1022615), wk = 0.0306122
> k( 103) = ( 0.2334459 0.4941936 0.2045230), wk = 0.0306122
> k( 104) = ( 0.2334459 0.4941936 0.3067844), wk = 0.0306122
> k( 105) = ( 0.2334459 0.4941936 -0.4090459), wk = 0.0153061
> k( 106) = ( 0.2334459 0.5840470 0.0000000), wk = 0.0153061
> k( 107) = ( 0.2334459 0.5840470 0.1022615), wk = 0.0306122
> k( 108) = ( 0.2334459 0.5840470 0.2045230), wk = 0.0306122
> k( 109) = ( 0.2334459 0.5840470 0.3067844), wk = 0.0306122
> k( 110) = ( 0.2334459 0.5840470 -0.4090459), wk = 0.0153061
> k( 111) = ( 0.3112612 0.5391203 0.0000000), wk = 0.0076531
> k( 112) = ( 0.3112612 0.5391203 0.1022615), wk = 0.0153061
> k( 113) = ( 0.3112612 0.5391203 0.2045230), wk = 0.0153061
> k( 114) = ( 0.3112612 0.5391203 0.3067844), wk = 0.0153061
> k( 115) = ( 0.3112612 0.5391203 -0.4090459), wk = 0.0076531
> k( 116) = ( 0.3112612 0.6289737 0.0000000), wk = 0.0076531
> k( 117) = ( 0.3112612 0.6289737 0.1022615), wk = 0.0153061
> k( 118) = ( 0.3112612 0.6289737 0.2045230), wk = 0.0153061
> k( 119) = ( 0.3112612 0.6289737 0.3067844), wk = 0.0153061
> k( 120) = ( 0.3112612 0.6289737 -0.4090459), wk = 0.0076531
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from scale_h : error # 1
> Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from scale_h : error # 1
> Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from scale_h : error # 1
> Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> stopping ...
> rank 3 in job 1 linux-solid_52345 caused collective abort of all ranks
> exit status of rank 3: killed by signal 9
> rank 1 in job 1 linux-solid_52345 caused collective abort of all ranks
> exit status of rank 1: return code 0
> rank 0 in job 1 linux-solid_52345 caused collective abort of all ranks
> exit status of rank 0: return code 0
>
############################################
> MAKE.SYS, I use the intel_mpi3.2.1.009,IFORT9.0, and I calculate the Ba
> structure at lower pressure ,it seem works well
>
# make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
DFLAGS = -D__INTEL -D__FFTW3 -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS = $(DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS = -I../include
# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also need modules in ../PW and ../PH
MODFLAGS = -I./ -I../Modules -I../iotk/src \
-I../PW -I../PH -I../EE -I../GIPAW
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpiifort
#F90 = ifort
CC = cc
F77 = ifort
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = cpp
CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -O2 -assume byterecl
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -assume byterecl
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpiifort
LDFLAGS =
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy : ../flib/blas.a
BLAS_LIBS = ../flib/blas.a
# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS = ../flib/lapack.a
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -lfftw3
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS
MASS_LIBS =
# pgplot libraries (used by some post-processing tools)
PGPLOT_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)
AR = ar
ARFLAGS = ruv
ARFLAGS_DYNAMIC= ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a ../Multigrid/mglib.a
LIBS = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS)
$(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)
> --
> ZhouDawei
> JiLin Universiyt ,ChangChun ,China
> zdw2000 at gmail.com
>
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