mirror of https://gitlab.com/QEF/q-e.git
287 lines
12 KiB
Plaintext
287 lines
12 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:20:20
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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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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 vdw2.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 = VDW-DF2 ( 1 4 13 0 2 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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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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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 = VDW-DF2 ( 1 4 13 0 2 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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/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pbe-van_bm.UPF
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MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27
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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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vdW kernel table read from file vdW_kernel_table
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MD5 check sum: 4ccd149ad7b2dd5091bd1393cbc90071
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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 > 11.41 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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% %
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% You are using vdW-DF, which was implemented by the Thonhauser group. %
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% Please cite the following two papers that made this development %
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% possible and the two reviews that describe the various versions: %
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% %
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% T. Thonhauser et al., PRL 115, 136402 (2015). %
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% T. Thonhauser et al., PRB 76, 125112 (2007). %
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% K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). %
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% D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
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% %
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% %
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% If you are calculating the stress with vdW-DF, please also cite: %
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% %
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% R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). %
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% %
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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Starting wfc are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 14.6 Mb
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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 = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -44.57815845 Ry
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Harris-Foulkes estimate = -44.81906761 Ry
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estimated scf accuracy < 0.73722182 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 = 4.61E-03, avg # of iterations = 3.0
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total cpu time spent up to now is 1.0 secs
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total energy = -44.58822945 Ry
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Harris-Foulkes estimate = -44.61746438 Ry
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estimated scf accuracy < 0.10635190 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 = 6.65E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.2 secs
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total energy = -44.60177156 Ry
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Harris-Foulkes estimate = -44.60059507 Ry
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estimated scf accuracy < 0.00442311 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 = 2.76E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 1.4 secs
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total energy = -44.60211087 Ry
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Harris-Foulkes estimate = -44.60214728 Ry
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estimated scf accuracy < 0.00015345 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 = 9.59E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 1.6 secs
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total energy = -44.60216544 Ry
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Harris-Foulkes estimate = -44.60216370 Ry
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estimated scf accuracy < 0.00002551 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 = 1.59E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 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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-11.7295 -11.2751 -0.7629 1.8352 5.3165 5.3169 5.4753 5.4758
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12.1611 16.8697 16.8703 16.9101
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the Fermi energy is 10.0223 ev
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! total energy = -44.60217220 Ry
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Harris-Foulkes estimate = -44.60216779 Ry
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estimated scf accuracy < 0.00000062 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -6.82137667 Ry
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hartree contribution = 12.86144155 Ry
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xc contribution = -14.76978727 Ry
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ewald contribution = -35.87244982 Ry
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smearing contrib. (-TS) = -0.00000000 Ry
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convergence has been achieved in 6 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00003490 -0.00002015 0.00000000
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atom 2 type 1 force = -0.00006972 0.00004025 0.00000000
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atom 3 type 1 force = -0.00003490 0.00002015 0.00000000
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atom 4 type 1 force = 0.00006972 -0.00004025 0.00000000
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Total force = 0.000127 Total SCF correction = 0.000075
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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= -378.94
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-0.00299097 -0.00000019 0.00000000 -439.99 -0.03 0.00
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-0.00000019 -0.00299119 0.00000000 -0.03 -440.02 0.00
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0.00000000 0.00000000 -0.00174578 0.00 0.00 -256.81
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Writing output data file pwscf.save
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init_run : 0.34s CPU 0.35s WALL ( 1 calls)
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electrons : 1.12s CPU 1.17s WALL ( 1 calls)
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forces : 0.04s CPU 0.05s WALL ( 1 calls)
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stress : 0.29s CPU 0.30s 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 : 0.18s CPU 0.19s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.03s CPU 0.03s WALL ( 6 calls)
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sum_band : 0.06s CPU 0.06s WALL ( 6 calls)
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v_of_rho : 1.12s CPU 1.17s WALL ( 7 calls)
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newd : 0.06s CPU 0.05s WALL ( 7 calls)
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mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
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regterg : 0.03s CPU 0.03s WALL ( 6 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls)
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addusdens : 0.03s CPU 0.04s WALL ( 6 calls)
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Called by *egterg:
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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 ( 14 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
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Called by h_psi:
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h_psi:pot : 0.02s CPU 0.02s WALL ( 21 calls)
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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 ( 32 calls)
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fft : 0.46s CPU 0.48s WALL ( 510 calls)
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ffts : 0.00s CPU 0.00s WALL ( 13 calls)
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fftw : 0.01s CPU 0.02s WALL ( 230 calls)
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interpolate : 0.02s CPU 0.02s WALL ( 13 calls)
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PWSCF : 2.15s CPU 2.23s WALL
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This run was terminated on: 10:20:23 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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