mirror of https://gitlab.com/QEF/q-e.git
290 lines
10 KiB
Plaintext
290 lines
10 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 3:44
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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 cluster1.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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file N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
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gamma-point specific algorithms are used
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Message from routine setup:
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the system is metallic, specify occupations
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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 1369 1369 349 38401 38401 4801
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (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 = 5.00 (up: 4.00, down: 1.00)
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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convergence threshold = 1.0E-07
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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 ( 1 4 3 4 0 0)
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Assuming isolated system, Martyna-Tuckerman method
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celldm(1)= 12.000000 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 alat)
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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/alat)
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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 N read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/N.pbe-kjpaw.UPF
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MD5 check sum: 784def1e20c8513c628b118ec611e520
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1085 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 0 coefficients
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atomic species valence mass pseudopotential
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N 5.00 1.00000 N( 1.00)
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Starting magnetic structure
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atomic species magnetization
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N 0.000
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
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Estimated max dynamical RAM per process > 37.97 MB
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Generating pointlists ...
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new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000005 0.000000
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Initial potential from superposition of free atoms
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starting charge 4.99999, renormalised to 5.00000
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negative rho (up, down): 1.257E-06 1.257E-06
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Starting wfc are 4 randomized atomic wfcs
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total cpu time spent up to now is 1.2 secs
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per-process dynamical memory: 23.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 1.0
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negative rho (up, down): 8.628E-05 1.570E-04
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total cpu time spent up to now is 1.7 secs
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total energy = -27.79826294 Ry
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Harris-Foulkes estimate = -27.59610151 Ry
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estimated scf accuracy < 0.11022622 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.20E-03, avg # of iterations = 1.0
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negative rho (up, down): 1.908E-04 6.539E-04
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total cpu time spent up to now is 2.2 secs
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total energy = -27.82540527 Ry
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Harris-Foulkes estimate = -27.80251111 Ry
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estimated scf accuracy < 0.01514252 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.03E-04, avg # of iterations = 1.5
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negative rho (up, down): 1.950E-04 5.786E-04
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total cpu time spent up to now is 2.8 secs
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total energy = -27.82652881 Ry
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Harris-Foulkes estimate = -27.82664213 Ry
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estimated scf accuracy < 0.00021175 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.23E-06, avg # of iterations = 2.0
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negative rho (up, down): 2.460E-04 5.191E-04
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total cpu time spent up to now is 3.4 secs
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total energy = -27.82664178 Ry
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Harris-Foulkes estimate = -27.82664226 Ry
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estimated scf accuracy < 0.00002012 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 5 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.02E-07, avg # of iterations = 2.0
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negative rho (up, down): 2.432E-04 5.201E-04
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total cpu time spent up to now is 3.9 secs
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total energy = -27.82664720 Ry
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Harris-Foulkes estimate = -27.82664887 Ry
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estimated scf accuracy < 0.00000447 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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iteration # 6 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.94E-08, avg # of iterations = 2.0
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negative rho (up, down): 2.415E-04 5.204E-04
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Magnetic moment per site:
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atom: 1 charge: 4.9969 magn: 2.9973 constr: 0.0000
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total cpu time spent up to now is 4.5 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-19.8778 -8.2465 -8.2465 -8.2465
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-15.2898 -4.0720 -4.0719 -4.0719
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highest occupied, lowest unoccupied level (ev): -8.2465 -4.0720
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! total energy = -27.82664780 Ry
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Harris-Foulkes estimate = -27.82664780 Ry
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estimated scf accuracy < 0.00000004 Ry
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total all-electron energy = -109.125449 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -30.96980409 Ry
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hartree contribution = 16.58305763 Ry
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xc contribution = -5.12492948 Ry
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ewald contribution = -0.00000003 Ry
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one-center paw contrib. = -8.31497183 Ry
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total magnetization = 3.00 Bohr mag/cell
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absolute magnetization = 3.00 Bohr mag/cell
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convergence has been achieved in 6 iterations
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Writing output data file pwscf.save
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init_run : 0.94s CPU 0.95s WALL ( 1 calls)
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electrons : 3.29s CPU 3.31s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
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potinit : 0.43s CPU 0.43s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.26s CPU 0.26s WALL ( 6 calls)
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sum_band : 0.29s CPU 0.29s WALL ( 6 calls)
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v_of_rho : 1.50s CPU 1.51s WALL ( 7 calls)
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newd : 0.14s CPU 0.15s WALL ( 7 calls)
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PAW_pot : 1.44s CPU 1.44s WALL ( 7 calls)
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mix_rho : 0.06s CPU 0.06s WALL ( 6 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 26 calls)
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regterg : 0.25s CPU 0.25s WALL ( 12 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls)
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addusdens : 0.17s CPU 0.16s WALL ( 6 calls)
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Called by *egterg:
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h_psi : 0.22s CPU 0.24s WALL ( 33 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 33 calls)
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g_psi : 0.01s CPU 0.00s WALL ( 19 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
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Called by h_psi:
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h_psi:pot : 0.22s CPU 0.24s WALL ( 33 calls)
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h_psi:calbec : 0.00s CPU 0.01s WALL ( 33 calls)
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vloc_psi : 0.21s CPU 0.23s WALL ( 33 calls)
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add_vuspsi : 0.01s CPU 0.00s WALL ( 33 calls)
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General routines
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calbec : 0.00s CPU 0.01s WALL ( 45 calls)
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fft : 0.45s CPU 0.48s WALL ( 172 calls)
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fftw : 0.23s CPU 0.24s WALL ( 154 calls)
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PWSCF : 4.52s CPU 4.55s WALL
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This run was terminated on: 10: 3:49 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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