mirror of https://gitlab.com/QEF/q-e.git
283 lines
11 KiB
Plaintext
283 lines
11 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 4Feb2021 at 15:36:20
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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/quote
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Serial version
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Reading input from rVV10.in
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= RVV10
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( 1 4 13 4 26 0 0)
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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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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 301 109 31 10915 2349 287
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 4.6600 a.u.
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unit-cell volume = 227.8567 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 12
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kinetic-energy cutoff = 18.0000 Ry
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charge density cutoff = 200.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.5000
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number of iterations used = 20 plain mixing
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Exchange-correlation= RVV10
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( 1 4 13 4 26 0 0)
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celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000
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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 alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 2.600000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 -0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 -0.000000 0.384615 )
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PseudoPot. # 1 for C read from file:
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/users/fdossant/codes/gitlab_q-e/test-suite/..//pseudo/C.pbe-van_bm.UPF
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MD5 check sum: 221bd0865b555dfe45f643e49cead3b6
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Pseudo is Ultrasoft, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 721 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C ( 1.00)
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8 Sym. Ops., with inversion, found ( 4 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 )
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2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 )
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3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 )
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4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 )
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number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
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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: 5458 G-vectors FFT dimensions: ( 24, 24, 60)
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Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36)
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Estimated max dynamical RAM per process > 11.49 MB
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Initial potential from superposition of free atoms
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starting charge 15.99984, renormalised to 16.00000
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---------------------------------------------------------------------------------
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Carrying out rVV10 run using the following parameters:
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Nqs = 20 Nr_points = 1024 r_max = 100.000
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b_value = 6.30000 beta = 0.00901
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q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810
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0.00161396 0.00249058 0.00375900 0.00559430
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0.00824984 0.01209221 0.01765183 0.02569619
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0.03733578 0.05417739 0.07854596 0.11380545
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0.16482331 0.23864234 0.34545298 0.50000000
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Gradients computed in Reciprocal space
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---------------------------------------------------------------------------------
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Starting wfcs are 16 randomized atomic wfcs
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total cpu time spent up to now is 5.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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total cpu time spent up to now is 6.1 secs
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total energy = -44.24007755 Ry
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estimated scf accuracy < 0.68090087 Ry
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iteration # 2 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 4.26E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 6.3 secs
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total energy = -44.23110183 Ry
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estimated scf accuracy < 0.10191684 Ry
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iteration # 3 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 6.37E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 6.5 secs
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total energy = -44.24231027 Ry
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estimated scf accuracy < 0.00347531 Ry
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iteration # 4 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 2.17E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 6.7 secs
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total energy = -44.24250061 Ry
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estimated scf accuracy < 0.00023585 Ry
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iteration # 5 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 1.47E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 6.9 secs
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total energy = -44.24255591 Ry
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estimated scf accuracy < 0.00001159 Ry
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iteration # 6 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 7.24E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 7.1 secs
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total energy = -44.24255742 Ry
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estimated scf accuracy < 0.00000144 Ry
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iteration # 7 ecut= 18.00 Ry beta= 0.50
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Davidson diagonalization with overlap
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ethr = 8.97E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 7.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev):
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-11.6901 -11.2205 -0.8772 1.7566 5.6300 5.6304 5.7855 5.7859
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11.9229 16.8495 16.8501 16.8846
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the Fermi energy is 8.9754 ev
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! total energy = -44.24255816 Ry
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estimated scf accuracy < 7.1E-09 Ry
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smearing contrib. (-TS) = 0.00000000 Ry
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internal energy E=F+TS = -44.24255816 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = -6.74784326 Ry
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hartree contribution = 12.74795881 Ry
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xc contribution = -14.37022389 Ry
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ewald contribution = -35.87244982 Ry
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convergence has been achieved in 7 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00004619 -0.00002667 -0.00000000
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atom 2 type 1 force = -0.00005083 0.00002935 0.00000000
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atom 3 type 1 force = -0.00004619 0.00002667 0.00000000
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atom 4 type 1 force = 0.00005083 -0.00002935 0.00000000
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Total force = 0.000112 Total SCF correction = 0.000016
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Computing stress (Cartesian axis) and pressure
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total stress (Ry/bohr**3) (kbar) P= -358.22
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-0.00267651 -0.00000021 0.00000000 -393.73 -0.03 0.00
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-0.00000021 -0.00267675 0.00000000 -0.03 -393.76 0.00
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0.00000000 0.00000000 -0.00195222 0.00 0.00 -287.18
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Writing output data file ./pwscf.save/
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init_run : 5.80s CPU 5.84s WALL ( 1 calls)
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electrons : 1.37s CPU 1.43s WALL ( 1 calls)
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forces : 0.01s CPU 0.01s WALL ( 1 calls)
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stress : 0.25s CPU 0.26s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 5.67s CPU 5.71s WALL ( 1 calls)
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hinit0 : 0.12s CPU 0.12s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.02s CPU 0.02s WALL ( 7 calls)
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sum_band : 0.03s CPU 0.03s WALL ( 7 calls)
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v_of_rho : 6.96s CPU 7.04s WALL ( 8 calls)
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newd : 0.02s CPU 0.03s WALL ( 8 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls)
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regterg : 0.02s CPU 0.02s WALL ( 7 calls)
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Called by *egterg:
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rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
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h_psi : 0.02s CPU 0.02s WALL ( 21 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 21 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 13 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 21 calls)
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vloc_psi : 0.01s CPU 0.02s WALL ( 21 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 21 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 33 calls)
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fft : 0.17s CPU 0.17s WALL ( 537 calls)
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ffts : 0.00s CPU 0.00s WALL ( 15 calls)
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fftw : 0.01s CPU 0.02s WALL ( 258 calls)
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interpolate : 0.00s CPU 0.00s WALL ( 8 calls)
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PWSCF : 7.46s CPU 7.58s WALL
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This run was terminated on: 15:36:27 4Feb2021
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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