mirror of https://gitlab.com/QEF/q-e.git
293 lines
11 KiB
Plaintext
293 lines
11 KiB
Plaintext
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Program PWSCF v.4.1CVS starts ...
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Today is 21Nov2008 at 17:11:45
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or 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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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| oxygen PBE exchange-corr |
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| z = 8. zv( 1) = 6. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -31.58351 Ry |
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| index orbital occupation energy |
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| 1 200 2.00 -1.76 |
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| 2 210 4.00 -0.66 |
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| rinner = 0.7000 0.7000 0.7000 |
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| new generation scheme: |
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| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
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| ibeta l epsilon rcut |
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| 1 0 -1.76 1.20 |
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| 2 0 -0.66 1.20 |
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| 3 1 -1.76 1.20 |
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| 4 1 -0.66 1.20 |
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============================================================
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (a.u.)^3
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number of atoms/cell = 3
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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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 PW PBX PBC (1434)
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celldm(1)= 20.000000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for ox read from file O_US.van
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by Vanderbilt code, v. 7.3.2
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Using radial grid of 737 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 = 0.700 0.700 0.700
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PseudoPot. # 2 for H read from file H_coul.UPF
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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 1451 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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O 6.00 16.00000 ox( 1.00)
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H 1.00 2.00000 H ( 1.00)
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4 Sym.Ops. (no inversion)
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Cartesian axes
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
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2 H tau( 2) = ( 0.5866250 0.4837850 0.5000000 )
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3 H tau( 3) = ( 0.4837850 0.5866250 0.5000000 )
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number of k points= 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 = 2.0000000
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G cutoff = 1013.2118 ( 67522 G-vectors) FFT grid: ( 64, 64, 64)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.52 Mb ( 8440, 4)
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NL pseudopotentials 1.03 Mb ( 8440, 8)
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Each V/rho on FFT grid 4.00 Mb ( 262144)
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Each G-vector array 0.52 Mb ( 67522)
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G-vector shells 0.01 Mb ( 847)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 1.03 Mb ( 8440, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 32.00 Mb ( 262144, 8)
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.065614
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starting charge 7.99998, renormalised to 8.00000
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negative rho (up, down): 0.656E-01 0.000E+00
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Starting wfc are 4 atomic wfcs
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total cpu time spent up to now is 0.83 secs
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per-process dynamical memory: 35.2 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): 0.597E-01 0.000E+00
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total cpu time spent up to now is 1.37 secs
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total energy = -34.12562680 Ry
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Harris-Foulkes estimate = -34.52269703 Ry
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estimated scf accuracy < 0.54107496 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 = 6.76E-03, avg # of iterations = 3.0
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negative rho (up, down): 0.516E-01 0.000E+00
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total cpu time spent up to now is 1.93 secs
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total energy = -34.23446708 Ry
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Harris-Foulkes estimate = -34.51972218 Ry
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estimated scf accuracy < 0.60604497 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 = 6.76E-03, avg # of iterations = 2.0
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negative rho (up, down): 0.623E-01 0.000E+00
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total cpu time spent up to now is 2.46 secs
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total energy = -34.35963349 Ry
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Harris-Foulkes estimate = -34.36274669 Ry
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estimated scf accuracy < 0.00672083 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 = 8.40E-05, avg # of iterations = 2.0
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negative rho (up, down): 0.601E-01 0.000E+00
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total cpu time spent up to now is 3.00 secs
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total energy = -34.36202476 Ry
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Harris-Foulkes estimate = -34.36244706 Ry
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estimated scf accuracy < 0.00118168 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 = 1.48E-05, avg # of iterations = 1.0
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negative rho (up, down): 0.600E-01 0.000E+00
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total cpu time spent up to now is 3.52 secs
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total energy = -34.36203754 Ry
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Harris-Foulkes estimate = -34.36208274 Ry
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estimated scf accuracy < 0.00013281 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 = 1.66E-06, avg # of iterations = 2.0
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negative rho (up, down): 0.602E-01 0.000E+00
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total cpu time spent up to now is 4.05 secs
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total energy = -34.36205211 Ry
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Harris-Foulkes estimate = -34.36205254 Ry
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estimated scf accuracy < 0.00000245 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 = 3.07E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.602E-01 0.000E+00
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total cpu time spent up to now is 4.59 secs
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total energy = -34.36205219 Ry
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Harris-Foulkes estimate = -34.36205269 Ry
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estimated scf accuracy < 0.00000131 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 = 1.63E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.602E-01 0.000E+00
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total cpu time spent up to now is 5.07 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-25.4685 -13.4961 -8.8320 -7.1753
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! total energy = -34.36205231 Ry
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Harris-Foulkes estimate = -34.36205228 Ry
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estimated scf accuracy < 0.00000003 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -65.19418565 Ry
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hartree contribution = 34.05224206 Ry
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xc contribution = -8.46875821 Ry
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ewald contribution = 5.24864950 Ry
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convergence has been achieved in 8 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = -0.09645330 -0.09645330 0.00000000
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atom 2 type 2 force = 0.10485731 -0.00840401 0.00000000
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atom 3 type 2 force = -0.00840401 0.10485731 0.00000000
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Total force = 0.201836 Total SCF correction = 0.000101
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -0.34
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0.00000521 -0.00000620 0.00000000 0.77 -0.91 0.00
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-0.00000620 0.00000521 0.00000000 -0.91 0.77 0.00
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0.00000000 0.00000000 -0.00001727 0.00 0.00 -2.54
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Writing output data file pwscf.save
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PWSCF : 6.05s CPU time, 6.35s wall time
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init_run : 0.78s CPU
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electrons : 4.24s CPU
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forces : 0.19s CPU
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stress : 0.70s CPU
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Called by init_run:
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wfcinit : 0.03s CPU
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potinit : 0.27s CPU
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Called by electrons:
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c_bands : 0.60s CPU ( 8 calls, 0.075 s avg)
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sum_band : 0.82s CPU ( 8 calls, 0.102 s avg)
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v_of_rho : 2.07s CPU ( 9 calls, 0.230 s avg)
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newd : 0.62s CPU ( 9 calls, 0.069 s avg)
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mix_rho : 0.22s CPU ( 8 calls, 0.028 s avg)
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Called by c_bands:
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init_us_2 : 0.05s CPU ( 17 calls, 0.003 s avg)
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regterg : 0.56s CPU ( 8 calls, 0.070 s avg)
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Called by *egterg:
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h_psi : 0.50s CPU ( 25 calls, 0.020 s avg)
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s_psi : 0.01s CPU ( 25 calls, 0.001 s avg)
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g_psi : 0.02s CPU ( 16 calls, 0.001 s avg)
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rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.01s CPU ( 25 calls, 0.000 s avg)
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General routines
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calbec : 0.02s CPU ( 38 calls, 0.001 s avg)
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cft3 : 0.61s CPU ( 116 calls, 0.005 s avg)
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cft3s : 0.40s CPU ( 110 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
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