mirror of https://gitlab.com/QEF/q-e.git
Added tests for additional values of ibrav
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7986 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
1deb40c8d8
commit
66c6d3dc4a
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&control
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calculation='scf',
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/
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&system
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ibrav =-12,
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celldm(1) =10.0,
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celldm(2) = 1.5,
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celldm(3) = 2.0,
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celldm(5) = 0.1,
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nat=2, ntyp=1,
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ecutwfc = 25.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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H 1.0008 H.pz-vbc.UPF
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ATOMIC_POSITIONS {angstrom}
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H 0.00 0.00 -0.35
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H 0.00 0.00 0.35
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K_POINTS {automatic}
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2 2 2 1 1 1
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@ -0,0 +1,209 @@
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Program PWSCF v.4.3.2 starts on 18Jul2011 at 8:42: 4
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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 cite
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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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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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Reading input from /home/giannozz/trunk/espresso/tests/lattice-ibrav-12-kauto.in
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1185 1185 325 50377 50377 7161
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bravais-lattice index = -12
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 2984.9623 (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= 1
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-06
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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 = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
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celldm(4)= 0.000000 celldm(5)= 0.100000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.500000 0.000000 )
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a(3) = ( 0.200000 0.000000 1.989975 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 -0.100504 )
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b(2) = ( 0.000000 0.666667 0.000000 )
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b(3) = ( 0.000000 0.000000 0.502519 )
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PseudoPot. # 1 for H read from file:
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/home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF
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MD5 check sum: 90becb985b714f09656c73597998d266
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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 131 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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4 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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number of k points= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.2500000 0.1666667 0.1005038), wk = 1.0000000
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k( 2) = ( 0.2500000 0.1666667 -0.1507557), wk = 1.0000000
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Dense grid: 50377 G-vectors FFT dimensions: ( 32, 48, 64)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.10 Mb ( 6316, 1)
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NL pseudopotentials 0.00 Mb ( 6316, 0)
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Each V/rho on FFT grid 1.50 Mb ( 98304)
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Each G-vector array 0.38 Mb ( 50377)
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G-vector shells 0.04 Mb ( 4655)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.39 Mb ( 6316, 4)
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Each subspace H/S matrix 0.00 Mb ( 4, 4)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
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Arrays for rho mixing 12.00 Mb ( 98304, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.004315
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starting charge 1.99995, renormalised to 2.00000
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negative rho (up, down): 0.431E-02 0.000E+00
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Starting wfc are 2 atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 20.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 0.126E-02 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -2.22010835 Ry
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Harris-Foulkes estimate = -2.29033781 Ry
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estimated scf accuracy < 0.13322208 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.66E-03, avg # of iterations = 1.0
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negative rho (up, down): 0.270E-03 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -2.23109388 Ry
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Harris-Foulkes estimate = -2.23154315 Ry
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estimated scf accuracy < 0.00100473 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.02E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.355E-04 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -2.23138639 Ry
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Harris-Foulkes estimate = -2.23138752 Ry
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estimated scf accuracy < 0.00001141 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.70E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.3 secs
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End of self-consistent calculation
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k = 0.2500 0.1667 0.1005 ( 6294 PWs) bands (ev):
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-10.2873
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k = 0.2500 0.1667-0.1508 ( 6316 PWs) bands (ev):
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-10.2887
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! total energy = -2.23138749 Ry
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Harris-Foulkes estimate = -2.23138743 Ry
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estimated scf accuracy < 0.00000039 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -3.69391983 Ry
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hartree contribution = 1.94935099 Ry
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xc contribution = -1.31440518 Ry
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ewald contribution = 0.82758653 Ry
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convergence has been achieved in 4 iterations
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Writing output data file pwscf.save
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init_run : 0.10s CPU 0.09s WALL ( 1 calls)
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electrons : 0.45s CPU 0.23s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.01s WALL ( 1 calls)
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potinit : 0.04s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.12s CPU 0.06s WALL ( 4 calls)
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sum_band : 0.12s CPU 0.05s WALL ( 4 calls)
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v_of_rho : 0.10s CPU 0.05s WALL ( 5 calls)
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mix_rho : 0.06s CPU 0.04s WALL ( 4 calls)
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Called by c_bands:
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cegterg : 0.12s CPU 0.06s WALL ( 8 calls)
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Called by *egterg:
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h_psi : 0.10s CPU 0.06s WALL ( 22 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 12 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
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Called by h_psi:
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General routines
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fft : 0.06s CPU 0.02s WALL ( 19 calls)
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fftw : 0.08s CPU 0.05s WALL ( 56 calls)
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davcio : 0.00s CPU 0.00s WALL ( 26 calls)
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PWSCF : 0.58s CPU 0.35s WALL
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This run was terminated on: 8:42: 4 18Jul2011
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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@ -0,0 +1,20 @@
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&control
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calculation='scf',
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/
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&system
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ibrav =-12,
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celldm(1) =10.0,
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celldm(2) = 1.5,
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celldm(3) = 2.0,
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celldm(5) = 0.1,
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nat=2, ntyp=1,
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ecutwfc = 25.0
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/
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&electrons
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/
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ATOMIC_SPECIES
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H 1.0008 H.pz-vbc.UPF
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ATOMIC_POSITIONS {angstrom}
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H 0.00 0.00 -0.35
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H 0.00 0.00 0.35
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K_POINTS {gamma}
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@ -0,0 +1,207 @@
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Program PWSCF v.4.3.2 starts on 18Jul2011 at 8:42: 4
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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 cite
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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
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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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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Reading input from /home/giannozz/trunk/espresso/tests/lattice-ibrav-12.in
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
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gamma-point specific algorithms are used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1185 1185 293 50377 50377 6275
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Tot 593 593 147
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bravais-lattice index = -12
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lattice parameter (alat) = 10.0000 a.u.
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unit-cell volume = 2984.9623 (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= 1
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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convergence threshold = 1.0E-06
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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 = SLA PZ NOGX NOGC ( 1 1 0 0 0)
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EXX-fraction = 0.00
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celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
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celldm(4)= 0.000000 celldm(5)= 0.100000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.500000 0.000000 )
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a(3) = ( 0.200000 0.000000 1.989975 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 -0.100504 )
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b(2) = ( 0.000000 0.666667 0.000000 )
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b(3) = ( 0.000000 0.000000 0.502519 )
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PseudoPot. # 1 for H read from file:
|
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/home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF
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MD5 check sum: 90becb985b714f09656c73597998d266
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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 131 points, 0 beta functions with:
|
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|
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atomic species valence mass pseudopotential
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H 1.00 1.00080 H ( 1.00)
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|
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4 Sym.Ops. (with inversion)
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|
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|
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
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2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 25189 G-vectors FFT dimensions: ( 32, 48, 64)
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Largest allocated arrays est. size (Mb) dimensions
|
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Kohn-Sham Wavefunctions 0.05 Mb ( 3138, 1)
|
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NL pseudopotentials 0.00 Mb ( 3138, 0)
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Each V/rho on FFT grid 1.50 Mb ( 98304)
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Each G-vector array 0.19 Mb ( 25189)
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G-vector shells 0.04 Mb ( 4655)
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Largest temporary arrays est. size (Mb) dimensions
|
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Auxiliary wavefunctions 0.10 Mb ( 3138, 4)
|
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Each subspace H/S matrix 0.00 Mb ( 4, 4)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
|
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Arrays for rho mixing 12.00 Mb ( 98304, 8)
|
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|
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Initial potential from superposition of free atoms
|
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Check: negative starting charge= -0.004315
|
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|
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starting charge 1.99995, renormalised to 2.00000
|
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|
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negative rho (up, down): 0.431E-02 0.000E+00
|
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Starting wfc are 2 atomic wfcs
|
||||
|
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total cpu time spent up to now is 0.1 secs
|
||||
|
||||
per-process dynamical memory: 18.5 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.125E-02 0.000E+00
|
||||
|
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total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.22043444 Ry
|
||||
Harris-Foulkes estimate = -2.29016652 Ry
|
||||
estimated scf accuracy < 0.13240195 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.62E-03, avg # of iterations = 1.0
|
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|
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negative rho (up, down): 0.270E-03 0.000E+00
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||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
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total energy = -2.23152829 Ry
|
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Harris-Foulkes estimate = -2.23194737 Ry
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estimated scf accuracy < 0.00094404 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.72E-05, avg # of iterations = 2.0
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|
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negative rho (up, down): 0.456E-04 0.000E+00
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|
||||
total cpu time spent up to now is 0.2 secs
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|
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total energy = -2.23186207 Ry
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Harris-Foulkes estimate = -2.23186315 Ry
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estimated scf accuracy < 0.00001364 Ry
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||||
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iteration # 4 ecut= 25.00 Ry beta=0.70
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||||
Davidson diagonalization with overlap
|
||||
ethr = 6.82E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
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||||
|
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End of self-consistent calculation
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|
||||
k = 0.0000 0.0000 0.0000 ( 3138 PWs) bands (ev):
|
||||
|
||||
-10.3203
|
||||
|
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! total energy = -2.23186353 Ry
|
||||
Harris-Foulkes estimate = -2.23186326 Ry
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||||
estimated scf accuracy < 0.00000041 Ry
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The total energy is the sum of the following terms:
|
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one-electron contribution = -3.69156247 Ry
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hartree contribution = 1.94397193 Ry
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xc contribution = -1.31185953 Ry
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ewald contribution = 0.82758653 Ry
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convergence has been achieved in 4 iterations
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Writing output data file pwscf.save
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init_run : 0.08s CPU 0.07s WALL ( 1 calls)
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electrons : 0.28s CPU 0.14s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.00s WALL ( 1 calls)
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potinit : 0.05s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
|
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c_bands : 0.06s CPU 0.03s WALL ( 4 calls)
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sum_band : 0.04s CPU 0.02s WALL ( 4 calls)
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v_of_rho : 0.08s CPU 0.05s WALL ( 5 calls)
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mix_rho : 0.03s CPU 0.02s WALL ( 4 calls)
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Called by c_bands:
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regterg : 0.06s CPU 0.03s WALL ( 4 calls)
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Called by *egterg:
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h_psi : 0.06s CPU 0.03s WALL ( 11 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
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||||
rdiaghg : 0.01s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
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|
||||
General routines
|
||||
fft : 0.04s CPU 0.03s WALL ( 19 calls)
|
||||
fftw : 0.06s CPU 0.02s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.40s CPU 0.25s WALL
|
||||
|
||||
|
||||
This run was terminated on: 8:42: 4 18Jul2011
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav =-5,
|
||||
celldm(1) =10.0,
|
||||
celldm(4) = 0.5,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc = 25.0
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
H 1.0008 H.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
H 0.00 0.00 -0.35
|
||||
H 0.00 0.00 0.35
|
||||
K_POINTS {automatic}
|
||||
2 2 2 1 1 1
|
||||
|
|
@ -0,0 +1,214 @@
|
|||
|
||||
Program PWSCF v.4.3.2 starts on 18Jul2011 at 8:35:40
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
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
|
||||
Reading input from /home/giannozz/trunk/espresso/tests/lattice-ibrav-5-kauto.in
|
||||
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 685 685 199 11935 11935 1837
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = -5
|
||||
lattice parameter (alat) = 10.0000 a.u.
|
||||
unit-cell volume = 707.1068 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 2.00
|
||||
number of Kohn-Sham states= 1
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.000000 0.707107 0.707107 )
|
||||
a(2) = ( 0.707107 0.000000 0.707107 )
|
||||
a(3) = ( 0.707107 0.707107 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -0.707107 0.707107 0.707107 )
|
||||
b(2) = ( 0.707107 -0.707107 0.707107 )
|
||||
b(3) = ( 0.707107 0.707107 -0.707107 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for H read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF
|
||||
MD5 check sum: 90becb985b714f09656c73597998d266
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
H 1.00 1.00080 H ( 1.00)
|
||||
|
||||
8 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 4
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.1767767 0.1767767 0.1767767), wk = 0.5000000
|
||||
k( 2) = ( -0.1767767 -0.1767767 0.5303301), wk = 0.5000000
|
||||
k( 3) = ( -0.1767767 0.5303301 -0.1767767), wk = 0.5000000
|
||||
k( 4) = ( -0.5303301 0.1767767 0.1767767), wk = 0.5000000
|
||||
|
||||
Dense grid: 11935 G-vectors FFT dimensions: ( 32, 32, 32)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.02 Mb ( 1491, 1)
|
||||
NL pseudopotentials 0.00 Mb ( 1491, 0)
|
||||
Each V/rho on FFT grid 0.50 Mb ( 32768)
|
||||
Each G-vector array 0.09 Mb ( 11935)
|
||||
G-vector shells 0.00 Mb ( 170)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.09 Mb ( 1491, 4)
|
||||
Each subspace H/S matrix 0.00 Mb ( 4, 4)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
|
||||
Arrays for rho mixing 4.00 Mb ( 32768, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 1.99995, renormalised to 2.00000
|
||||
|
||||
negative rho (up, down): 0.361E-05 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
per-process dynamical memory: 6.0 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.470E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.21996554 Ry
|
||||
Harris-Foulkes estimate = -2.28987153 Ry
|
||||
estimated scf accuracy < 0.13294530 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.65E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.23094490 Ry
|
||||
Harris-Foulkes estimate = -2.23138007 Ry
|
||||
estimated scf accuracy < 0.00100252 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.01E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.23123853 Ry
|
||||
Harris-Foulkes estimate = -2.23124018 Ry
|
||||
estimated scf accuracy < 0.00001162 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.81E-07, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.1768 0.1768 0.1768 ( 1477 PWs) bands (ev):
|
||||
|
||||
-10.0518
|
||||
|
||||
k =-0.1768-0.1768 0.5303 ( 1491 PWs) bands (ev):
|
||||
|
||||
-10.0228
|
||||
|
||||
k =-0.1768 0.5303-0.1768 ( 1491 PWs) bands (ev):
|
||||
|
||||
-10.0277
|
||||
|
||||
k =-0.5303 0.1768 0.1768 ( 1491 PWs) bands (ev):
|
||||
|
||||
-10.0277
|
||||
|
||||
! total energy = -2.23123968 Ry
|
||||
Harris-Foulkes estimate = -2.23123968 Ry
|
||||
estimated scf accuracy < 0.00000041 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.52695909 Ry
|
||||
hartree contribution = 1.38444938 Ry
|
||||
xc contribution = -1.31415174 Ry
|
||||
ewald contribution = 0.22542178 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.06s CPU 0.05s WALL ( 1 calls)
|
||||
electrons : 0.16s CPU 0.08s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.06s CPU 0.03s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.04s CPU 0.03s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.06s CPU 0.03s WALL ( 16 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.06s CPU 0.03s WALL ( 45 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 41 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
fft : 0.01s CPU 0.01s WALL ( 19 calls)
|
||||
fftw : 0.06s CPU 0.03s WALL ( 114 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
|
||||
|
||||
PWSCF : 0.25s CPU 0.16s WALL
|
||||
|
||||
|
||||
This run was terminated on: 8:35:41 18Jul2011
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,18 @@
|
|||
&control
|
||||
calculation='scf',
|
||||
/
|
||||
&system
|
||||
ibrav =-5,
|
||||
celldm(1) =10.0,
|
||||
celldm(4) = 0.5,
|
||||
nat=2, ntyp=1,
|
||||
ecutwfc = 25.0
|
||||
/
|
||||
&electrons
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
H 1.0008 H.pz-vbc.UPF
|
||||
ATOMIC_POSITIONS {angstrom}
|
||||
H 0.00 0.00 -0.35
|
||||
H 0.00 0.00 0.35
|
||||
K_POINTS {gamma}
|
||||
|
|
@ -0,0 +1,210 @@
|
|||
|
||||
Program PWSCF v.4.3.2 starts on 18Jul2011 at 8:35:40
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
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
|
||||
Reading input from /home/giannozz/trunk/espresso/tests/lattice-ibrav-5.in
|
||||
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 685 685 163 11935 11935 1459
|
||||
Tot 343 343 82
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = -5
|
||||
lattice parameter (alat) = 10.0000 a.u.
|
||||
unit-cell volume = 707.1068 (a.u.)^3
|
||||
number of atoms/cell = 2
|
||||
number of atomic types = 1
|
||||
number of electrons = 2.00
|
||||
number of Kohn-Sham states= 1
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of alat)
|
||||
a(1) = ( 0.000000 0.707107 0.707107 )
|
||||
a(2) = ( 0.707107 0.000000 0.707107 )
|
||||
a(3) = ( 0.707107 0.707107 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( -0.707107 0.707107 0.707107 )
|
||||
b(2) = ( 0.707107 -0.707107 0.707107 )
|
||||
b(3) = ( 0.707107 0.707107 -0.707107 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for H read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF
|
||||
MD5 check sum: 90becb985b714f09656c73597998d266
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
H 1.00 1.00080 H ( 1.00)
|
||||
|
||||
8 Sym.Ops. (with inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 5968 G-vectors FFT dimensions: ( 32, 32, 32)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 730, 1)
|
||||
NL pseudopotentials 0.00 Mb ( 730, 0)
|
||||
Each V/rho on FFT grid 0.50 Mb ( 32768)
|
||||
Each G-vector array 0.05 Mb ( 5968)
|
||||
G-vector shells 0.00 Mb ( 170)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.02 Mb ( 730, 4)
|
||||
Each subspace H/S matrix 0.00 Mb ( 4, 4)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 0, 1)
|
||||
Arrays for rho mixing 4.00 Mb ( 32768, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 1.99995, renormalised to 2.00000
|
||||
|
||||
negative rho (up, down): 0.361E-05 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.0 secs
|
||||
|
||||
per-process dynamical memory: 12.0 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.22483476 Ry
|
||||
Harris-Foulkes estimate = -2.29187128 Ry
|
||||
estimated scf accuracy < 0.12807966 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.40E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.23644469 Ry
|
||||
Harris-Foulkes estimate = -2.23671373 Ry
|
||||
estimated scf accuracy < 0.00063908 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.20E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.23698387 Ry
|
||||
Harris-Foulkes estimate = -2.23698259 Ry
|
||||
estimated scf accuracy < 0.00003122 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.56E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
total energy = -2.23698663 Ry
|
||||
Harris-Foulkes estimate = -2.23698502 Ry
|
||||
estimated scf accuracy < 0.00000321 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.61E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 730 PWs) bands (ev):
|
||||
|
||||
-10.2484
|
||||
|
||||
! total energy = -2.23698710 Ry
|
||||
Harris-Foulkes estimate = -2.23698734 Ry
|
||||
estimated scf accuracy < 0.00000040 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.51718631 Ry
|
||||
hartree contribution = 1.35405199 Ry
|
||||
xc contribution = -1.29927455 Ry
|
||||
ewald contribution = 0.22542178 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.14s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.04s CPU 0.01s WALL ( 5 calls)
|
||||
sum_band : 0.00s CPU 0.01s WALL ( 5 calls)
|
||||
v_of_rho : 0.04s CPU 0.03s WALL ( 6 calls)
|
||||
mix_rho : 0.03s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.04s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.04s CPU 0.02s WALL ( 14 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
fft : 0.02s CPU 0.01s WALL ( 23 calls)
|
||||
fftw : 0.04s CPU 0.02s WALL ( 33 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 0.19s CPU 0.12s WALL
|
||||
|
||||
|
||||
This run was terminated on: 8:35:40 18Jul2011
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
Loading…
Reference in New Issue