mirror of https://gitlab.com/QEF/q-e.git
289 lines
11 KiB
Plaintext
289 lines
11 KiB
Plaintext
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Program PWSCF v.4.0cvs starts ...
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Today is 23Nov2007 at 10:51:56
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Ultrasoft (Vanderbilt) Pseudopotentials and PAW
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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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bravais-lattice index = 2
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lattice parameter (a_0) = 6.7300 a.u.
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unit-cell volume = 76.2053 (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 = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-09
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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)= 6.730000 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 Cu read from file Cu.pz-d-rrkjus.UPF
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Pseudo is Ultrasoft, Zval = 11.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 899 points, 3 beta functions with:
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l(1) = 2
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l(2) = 2
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l(3) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Cu 11.00 63.55000 Cu( 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 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 8 gaussian broad. (Ry)= 0.0200 ngauss = -1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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G cutoff = 229.4565 ( 3695 G-vectors) FFT grid: ( 24, 24, 24)
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G cutoff = 114.7283 ( 1243 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 0.03 Mb ( 169, 10)
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NL pseudopotentials 0.03 Mb ( 169, 13)
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Each V/rho on FFT grid 0.21 Mb ( 13824)
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Each G-vector array 0.03 Mb ( 3695)
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G-vector shells 0.00 Mb ( 79)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.10 Mb ( 169, 40)
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Each subspace H/S matrix 0.02 Mb ( 40, 40)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
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Arrays for rho mixing 1.69 Mb ( 13824, 8)
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Initial potential from superposition of free atoms
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starting charge 10.99968, renormalised to 11.00000
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Starting wfc are 6 atomic + 4 random wfc
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total cpu time spent up to now is 1.43 secs
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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 = 5.0
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total cpu time spent up to now is 1.70 secs
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total energy = -87.71291115 Ry
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Harris-Foulkes estimate = -87.89697105 Ry
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estimated scf accuracy < 0.24983129 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 = 2.27E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.89 secs
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total energy = -87.79913481 Ry
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Harris-Foulkes estimate = -87.89639775 Ry
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estimated scf accuracy < 0.19479015 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 = 1.77E-03, avg # of iterations = 1.1
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total cpu time spent up to now is 2.05 secs
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total energy = -87.83028908 Ry
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Harris-Foulkes estimate = -87.83089001 Ry
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estimated scf accuracy < 0.00113904 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 = 1.04E-05, avg # of iterations = 2.1
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total cpu time spent up to now is 2.25 secs
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total energy = -87.83069540 Ry
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Harris-Foulkes estimate = -87.83070049 Ry
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estimated scf accuracy < 0.00002885 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.62E-07, avg # of iterations = 2.3
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total cpu time spent up to now is 2.42 secs
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total energy = -87.83069544 Ry
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Harris-Foulkes estimate = -87.83069718 Ry
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estimated scf accuracy < 0.00000425 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.86E-08, avg # of iterations = 1.1
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total cpu time spent up to now is 2.59 secs
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total energy = -87.83069606 Ry
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Harris-Foulkes estimate = -87.83069607 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.29E-10, avg # of iterations = 1.5
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total cpu time spent up to now is 2.76 secs
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total energy = -87.83069607 Ry
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Harris-Foulkes estimate = -87.83069607 Ry
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estimated scf accuracy < 1.4E-09 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.27E-11, avg # of iterations = 1.4
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total cpu time spent up to now is 2.92 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
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4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126
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41.0126 41.0126
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k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
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7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699
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38.3699 38.4662
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k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
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9.1013 11.1517 11.1517 12.6884 12.6884 13.4640 18.6319 37.0229
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37.6064 37.6064
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k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
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7.7919 10.4196 11.6191 11.9025 11.9025 12.3692 32.3364 32.3364
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33.7585 34.5388
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k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
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9.7555 10.3165 11.2505 11.8788 12.7320 15.5212 21.5948 27.6704
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31.2986 35.1290
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k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
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9.6198 10.6628 10.8812 11.7278 12.0749 14.1915 24.5904 26.0214
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35.8947 37.3859
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k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
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9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776
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28.1776 32.9153
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k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
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10.0175 10.6636 10.6636 12.0420 12.8429 20.9456 20.9456 23.1289
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24.0486 44.6507
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the Fermi energy is 15.2762 ev
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! total energy = -87.83069607 Ry
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Harris-Foulkes estimate = -87.83069607 Ry
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estimated scf accuracy < 3.9E-12 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -10.22276597 Ry
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hartree contribution = 18.87925542 Ry
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xc contribution = -14.05431770 Ry
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ewald contribution = -82.43214134 Ry
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smearing contrib. (-TS) = -0.00072648 Ry
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convergence has been achieved in 8 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= 0.60
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0.00000411 -0.00000000 -0.00000000 0.60 -0.00 -0.00
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-0.00000000 0.00000411 0.00000000 -0.00 0.60 0.00
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-0.00000000 0.00000000 0.00000411 -0.00 0.00 0.60
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Writing output data file pwscf.save
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PWSCF : 3.26s CPU time, 3.54s wall time
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init_run : 1.32s CPU
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electrons : 1.49s CPU
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stress : 0.26s CPU
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electrons : 1.49s CPU
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c_bands : 0.78s CPU ( 8 calls, 0.097 s avg)
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sum_band : 0.38s CPU ( 8 calls, 0.048 s avg)
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v_of_rho : 0.06s CPU ( 9 calls, 0.007 s avg)
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v_h : 0.01s CPU ( 9 calls, 0.001 s avg)
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v_xc : 0.05s CPU ( 9 calls, 0.005 s avg)
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newd : 0.23s CPU ( 9 calls, 0.026 s avg)
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mix_rho : 0.02s CPU ( 8 calls, 0.003 s avg)
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c_bands : 0.78s CPU ( 8 calls, 0.097 s avg)
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init_us_2 : 0.03s CPU ( 144 calls, 0.000 s avg)
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cegterg : 0.74s CPU ( 64 calls, 0.012 s avg)
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sum_band : 0.38s CPU ( 8 calls, 0.048 s avg)
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becsum : 0.00s CPU ( 64 calls, 0.000 s avg)
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addusdens : 0.20s CPU ( 8 calls, 0.024 s avg)
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wfcrot : 0.03s CPU ( 8 calls, 0.004 s avg)
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cegterg : 0.74s CPU ( 64 calls, 0.012 s avg)
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h_psi : 0.45s CPU ( 204 calls, 0.002 s avg)
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g_psi : 0.01s CPU ( 132 calls, 0.000 s avg)
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overlap : 0.05s CPU ( 132 calls, 0.000 s avg)
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diaghg : 0.16s CPU ( 196 calls, 0.001 s avg)
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update : 0.02s CPU ( 132 calls, 0.000 s avg)
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last : 0.02s CPU ( 65 calls, 0.000 s avg)
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h_psi : 0.45s CPU ( 204 calls, 0.002 s avg)
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init : 0.00s CPU ( 204 calls, 0.000 s avg)
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firstfft : 0.18s CPU ( 1580 calls, 0.000 s avg)
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secondfft : 0.18s CPU ( 1580 calls, 0.000 s avg)
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add_vuspsi : 0.02s CPU ( 204 calls, 0.000 s avg)
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s_psi : 0.02s CPU ( 204 calls, 0.000 s avg)
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General routines
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ccalbec : 0.04s CPU ( 276 calls, 0.000 s avg)
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cft3 : 0.08s CPU ( 71 calls, 0.001 s avg)
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cft3s : 0.40s CPU ( 3817 calls, 0.000 s avg)
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interpolate : 0.02s CPU ( 17 calls, 0.001 s avg)
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davcio : 0.00s CPU ( 208 calls, 0.000 s avg)
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