mirror of https://gitlab.com/QEF/q-e.git
295 lines
11 KiB
Plaintext
295 lines
11 KiB
Plaintext
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Program PWSCF v.3.2cvs starts ...
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Today is 4Sep2007 at 22:13:43
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Ultrasoft (Vanderbilt) Pseudopotentials
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Current dimensions of program pwscf are:
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ntypx = 10 npk = 40000 lmax = 3
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nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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bravais-lattice index = 2
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lattice parameter (a_0) = 6.4800 a.u.
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unit-cell volume = 68.0244 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 10.00
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number of Kohn-Sham states= 9
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kinetic-energy cutoff = 24.0000 Ry
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charge density cutoff = 288.0000 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 = SLA PZ NOGX NOGC (1100)
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celldm(1)= 6.480000 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) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Ni read from file NiUS.RRKJ3.UPF
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Using radial grid of 1203 points, 6 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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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Ni 10.00 58.69000 Ni( 1.00)
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48 Sym.Ops. (with inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 10 gaussian broad. (Ry)= 0.0200 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
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k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
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k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
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k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
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k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
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k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
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k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
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G cutoff = 306.3252 ( 5601 G-vectors) FFT grid: ( 25, 25, 25)
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G cutoff = 102.1084 ( 1067 G-vectors) smooth grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.02 Mb ( 144, 9)
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NL pseudopotentials 0.04 Mb ( 144, 18)
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Each V/rho on FFT grid 0.24 Mb ( 15625)
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Each G-vector array 0.04 Mb ( 5601)
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G-vector shells 0.00 Mb ( 104)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.08 Mb ( 144, 36)
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Each subspace H/S matrix 0.02 Mb ( 36, 36)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 18, 9)
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Arrays for rho mixing 1.91 Mb ( 15625, 8)
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Check: negative/imaginary core charge= -0.000015 0.000000
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Initial potential from superposition of free atoms
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starting charge 9.99966, renormalised to 10.00000
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Starting wfc are 6 atomic + 3 random wfc
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total cpu time spent up to now is 2.85 secs
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Self-consistent Calculation
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iteration # 1 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.7
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total cpu time spent up to now is 3.18 secs
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total energy = -85.54715052 Ry
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Harris-Foulkes estimate = -85.80469904 Ry
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estimated scf accuracy < 0.33409186 Ry
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iteration # 2 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.34E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 3.45 secs
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total energy = -85.61339033 Ry
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Harris-Foulkes estimate = -85.86510793 Ry
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estimated scf accuracy < 0.56593208 Ry
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iteration # 3 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.34E-03, avg # of iterations = 1.5
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total cpu time spent up to now is 3.70 secs
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total energy = -85.71786762 Ry
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Harris-Foulkes estimate = -85.71785162 Ry
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estimated scf accuracy < 0.00005753 Ry
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iteration # 4 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.75E-07, avg # of iterations = 3.5
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total cpu time spent up to now is 4.04 secs
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total energy = -85.71843214 Ry
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Harris-Foulkes estimate = -85.71843766 Ry
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estimated scf accuracy < 0.00002487 Ry
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iteration # 5 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.49E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 4.28 secs
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total energy = -85.71843182 Ry
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Harris-Foulkes estimate = -85.71843352 Ry
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estimated scf accuracy < 0.00000413 Ry
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iteration # 6 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.13E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 4.51 secs
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total energy = -85.71843215 Ry
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Harris-Foulkes estimate = -85.71843215 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 7 ecut= 24.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.93E-10, avg # of iterations = 2.9
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total cpu time spent up to now is 4.78 secs
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End of self-consistent calculation
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k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
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6.4061 12.8548 13.1633 13.1633 14.2549 14.2549 37.3013 41.0705
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43.4737
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k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
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9.2813 12.4200 13.0907 13.4548 14.1750 15.2123 29.0372 34.7079
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41.7940
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k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
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10.5753 12.6694 13.2674 13.3994 15.1348 16.8652 22.3331 35.7400
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38.2667
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k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
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7.9841 12.3769 13.3418 13.5032 14.0813 14.5900 33.3149 38.5178
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38.8334
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k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
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10.1484 11.6739 13.2872 14.1490 15.0146 15.2530 30.0618 33.5439
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34.3376
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k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
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11.3294 11.7046 12.8368 14.3079 15.1329 20.5943 24.0261 27.9135
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30.2369
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k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
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10.9020 12.1341 12.6171 13.8463 14.7533 16.8586 25.9141 31.7175
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35.0154
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k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
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10.6211 11.1917 14.2753 14.8006 15.2316 18.1491 26.8887 28.1719
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31.9117
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k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
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9.8400 13.0936 13.0936 13.3992 14.8738 14.8738 24.8544 38.8343
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41.7071
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k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
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11.3844 12.0286 12.7588 13.8465 14.8238 19.2878 22.9910 29.1580
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36.4825
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the Fermi energy is 15.1618 ev
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! total energy = -85.71843217 Ry
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Harris-Foulkes estimate = -85.71843217 Ry
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estimated scf accuracy < 5.0E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 0.27708503 Ry
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hartree contribution = 14.36235811 Ry
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xc contribution = -29.60314534 Ry
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ewald contribution = -70.75404435 Ry
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smearing contrib. (-TS) = -0.00068561 Ry
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convergence has been achieved in 7 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -30.72
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-0.00020884 0.00000000 -0.00000000 -30.72 0.00 -0.00
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0.00000000 -0.00020884 -0.00000000 0.00 -30.72 -0.00
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0.00000000 -0.00000000 -0.00020884 0.00 -0.00 -30.72
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Writing output data file pwscf.save
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PWSCF : 5.52s CPU time, 5.90s wall time
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init_run : 2.51s CPU
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electrons : 1.93s CPU
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stress : 0.62s CPU
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electrons : 1.93s CPU
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c_bands : 0.82s CPU ( 7 calls, 0.118 s avg)
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sum_band : 0.56s CPU ( 7 calls, 0.081 s avg)
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v_of_rho : 0.06s CPU ( 8 calls, 0.008 s avg)
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v_h : 0.02s CPU ( 8 calls, 0.002 s avg)
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v_xc : 0.05s CPU ( 9 calls, 0.006 s avg)
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newd : 0.47s CPU ( 8 calls, 0.059 s avg)
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mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
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c_bands : 0.82s CPU ( 7 calls, 0.118 s avg)
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init_us_2 : 0.03s CPU ( 160 calls, 0.000 s avg)
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cegterg : 0.77s CPU ( 70 calls, 0.011 s avg)
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sum_band : 0.56s CPU ( 7 calls, 0.081 s avg)
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becsum : 0.00s CPU ( 70 calls, 0.000 s avg)
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addusdens : 0.39s CPU ( 7 calls, 0.055 s avg)
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wfcrot : 0.03s CPU ( 10 calls, 0.003 s avg)
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cegterg : 0.77s CPU ( 70 calls, 0.011 s avg)
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h_psi : 0.47s CPU ( 246 calls, 0.002 s avg)
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g_psi : 0.01s CPU ( 166 calls, 0.000 s avg)
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overlap : 0.03s CPU ( 166 calls, 0.000 s avg)
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diaghg : 0.18s CPU ( 236 calls, 0.001 s avg)
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update : 0.03s CPU ( 166 calls, 0.000 s avg)
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last : 0.01s CPU ( 70 calls, 0.000 s avg)
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h_psi : 0.47s CPU ( 246 calls, 0.002 s avg)
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init : 0.00s CPU ( 246 calls, 0.000 s avg)
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firstfft : 0.19s CPU ( 1711 calls, 0.000 s avg)
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secondfft : 0.20s CPU ( 1711 calls, 0.000 s avg)
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add_vuspsi : 0.03s CPU ( 246 calls, 0.000 s avg)
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s_psi : 0.03s CPU ( 246 calls, 0.000 s avg)
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General routines
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ccalbec : 0.03s CPU ( 326 calls, 0.000 s avg)
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cft3 : 0.10s CPU ( 59 calls, 0.002 s avg)
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cft3s : 0.42s CPU ( 4067 calls, 0.000 s avg)
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interpolate : 0.03s CPU ( 15 calls, 0.002 s avg)
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davcio : 0.00s CPU ( 230 calls, 0.000 s avg)
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