mirror of https://github.com/QMCPACK/qmcpack.git
274 lines
11 KiB
Plaintext
274 lines
11 KiB
Plaintext
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Program PWSCF v.4.2 starts on 12Aug2015 at 7:54:24
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please acknowledge
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Parallel version (MPI), running on 16 processors
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R & G space division: proc/pool = 16
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EXPERIMENTAL VERSION WITH EXACT EXCHANGE
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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XC functional enforced from input :
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Exchange-correlation = LDA (1100)
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EXX-fraction = 0.00
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!!! Any further DFT definition will be discarded
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!!! Please, verify this is what you really want !
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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Too few electrons for parallel algorithm: we need # of bands >= SQRT(nproc)
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a serial algorithm will be used
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Found symmetry operation: I + ( 0.5000 0.5000 -0.5000)
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This is a supercell, fractional translation are disabled
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Planes per process (thick) : nr3 = 54 npp = 4 ncplane = 2916
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Proc/ planes cols G planes cols G columns G
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Pool (dense grid) (smooth grid) (wavefct grid)
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1 4 141 5083 4 141 5083 35 633
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2 4 141 5083 4 141 5083 35 633
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3 4 141 5083 4 141 5083 35 635
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4 4 141 5083 4 141 5083 35 633
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5 4 141 5083 4 141 5083 35 633
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6 4 141 5083 4 141 5083 35 633
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7 3 141 5083 3 141 5083 35 633
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8 3 141 5083 3 141 5083 35 633
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9 3 140 5080 3 140 5080 35 633
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10 3 140 5080 3 140 5080 35 633
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11 3 140 5080 3 140 5080 35 633
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12 3 141 5085 3 141 5085 36 634
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13 3 141 5081 3 141 5081 37 633
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14 3 141 5081 3 141 5081 37 633
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15 3 141 5081 3 141 5081 37 633
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16 3 141 5081 3 141 5081 37 633
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tot 54 2253 81313 54 2253 81313 569 10131
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bravais-lattice index = 0
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lattice parameter (a_0) = 1.0000 a.u.
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unit-cell volume = 53.9867 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 2.00
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number of Kohn-Sham states= 5
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kinetic-energy cutoff = 500.0000 Ry
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charge density cutoff = 2000.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = LDA (1100)
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EXX-fraction = 0.00
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celldm(1)= 1.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 3.779452 0.000000 0.000000 )
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a(2) = ( 0.000000 3.779452 0.000000 )
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a(3) = ( 0.000000 0.000000 3.779452 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 0.264589 0.000000 0.000000 )
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b(2) = ( 0.000000 0.264589 0.000000 )
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b(3) = ( 0.000000 0.000000 0.264589 )
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PseudoPot. # 1 for H read from file H.coulomb-ae.UPF
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1451 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00794 H ( 1.00)
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No symmetry found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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point group C_1 (1)
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there are 1 classes
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the character table:
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E
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A 1.00
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the symmetry operations in each class:
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E 1
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Cartesian axes
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site n. atom positions (a_0 units)
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1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 1.8897261 1.8897261 1.8897261 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
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number of k points= 1 gaussian broad. (Ry)= 0.0001 ngauss = -99
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 50.6606 ( 81313 G-vectors) FFT grid: ( 54, 54, 54)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.05 Mb ( 633, 5)
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NL pseudopotentials 0.00 Mb ( 633, 0)
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Each V/rho on FFT grid 0.18 Mb ( 11664)
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Each G-vector array 0.04 Mb ( 5083)
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G-vector shells 0.00 Mb ( 570)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.19 Mb ( 633, 20)
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Each subspace H/S matrix 0.01 Mb ( 20, 20)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 5)
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Arrays for rho mixing 1.42 Mb ( 11664, 8)
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Initial potential from superposition of free atoms
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starting charge 1.99998, renormalised to 2.00000
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Starting wfc are 0 atomic + 5 random wfc
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total cpu time spent up to now is 0.21 secs
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per-process dynamical memory: 2.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 7.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.61E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.26 secs
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total energy = -3.32703330 Ry
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Harris-Foulkes estimate = -3.32732837 Ry
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estimated scf accuracy < 0.00721886 Ry
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iteration # 2 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.61E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.29 secs
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total energy = -3.32703560 Ry
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Harris-Foulkes estimate = -3.32703467 Ry
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estimated scf accuracy < 0.00063665 Ry
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iteration # 3 ecut= 500.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.18E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 0.30 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10131 PWs) bands (ev):
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-11.8626 13.1229 28.2289 28.2290 28.2297
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occupation numbers
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2.0000 0.0000 0.0000 0.0000 0.0000
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the Fermi energy is 8.1836 ev
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! total energy = -3.32703564 Ry
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Harris-Foulkes estimate = -3.32703564 Ry
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estimated scf accuracy < 7.3E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -0.22344861 Ry
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hartree contribution = 0.02196768 Ry
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xc contribution = -1.19975531 Ry
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ewald contribution = -1.92579940 Ry
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- averaged Fock potential = 0.00000000 Ry
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+ Fock energy = 0.00000000 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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convergence has been achieved in 3 iterations
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Writing output data file pwscf.save
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Writing output data file pwscf.save
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init_run : 0.05s CPU 0.08s WALL ( 1 calls)
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electrons : 0.08s CPU 0.09s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.02s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
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sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
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v_of_rho : 0.00s CPU 0.01s WALL ( 4 calls)
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v_h : 0.00s CPU 0.00s WALL ( 4 calls)
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v_xc : 0.00s CPU 0.00s WALL ( 4 calls)
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mix_rho : 0.00s CPU 0.01s WALL ( 4 calls)
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Called by c_bands:
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cegterg : 0.05s CPU 0.05s WALL ( 4 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.04s CPU 0.04s WALL ( 18 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 13 calls)
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cdiaghg : 0.01s CPU 0.02s WALL ( 16 calls)
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cegterg:over : 0.00s CPU 0.00s WALL ( 13 calls)
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cegterg:upda : 0.00s CPU 0.00s WALL ( 13 calls)
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cegterg:last : 0.00s CPU 0.00s WALL ( 6 calls)
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Called by h_psi:
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h_psi:vloc : 0.04s CPU 0.04s WALL ( 18 calls)
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General routines
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cft3s : 0.05s CPU 0.06s WALL ( 187 calls)
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Parallel routines
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fft_scatter : 0.04s CPU 0.01s WALL ( 187 calls)
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EXX routines
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PWSCF : 0.24s CPU time, 0.42s WALL time
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This run was terminated on: 7:54:24 12Aug2015
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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