mirror of https://gitlab.com/QEF/q-e.git
693 lines
26 KiB
Plaintext
693 lines
26 KiB
Plaintext
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Program PWSCF v.6.3 starts on 23Nov2018 at 14:51: 1
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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Waiting for input...
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Reading input from standard input
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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 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 153 75 25 2625 930 181
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Max 154 76 26 2626 931 182
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Sum 1225 607 203 21003 7445 1455
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bravais-lattice index = 5
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lattice parameter (alat) = 9.3705 a.u.
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unit-cell volume = 217.1091 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 32.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 320.0000 Ry
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convergence threshold = 1.0E-13
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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 = PBESOL ( 1 4 10 8 0 0)
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celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.838740 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) = ( 0.283954 -0.163941 0.944719 )
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a(2) = ( 0.000000 0.327882 0.944719 )
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a(3) = ( -0.283954 -0.163941 0.944719 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.760847 -1.016626 0.352839 )
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b(2) = ( 0.000000 2.033251 0.352839 )
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b(3) = ( -1.760847 -1.016626 0.352839 )
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PseudoPot. # 1 for Co read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: be6bd9f12902551d80f7748aded6479c
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Pseudo is Ultrasoft + core correction, Zval = 17.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1193 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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PseudoPot. # 2 for O read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: bd3a94f595980770d88934e89ba8e519
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Pseudo is Ultrasoft + core correction, Zval = 6.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1095 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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PseudoPot. # 3 for Li read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
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MD5 check sum: 7d78e5abfb8299c9ad50f6162b1076c3
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Pseudo is Ultrasoft, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1017 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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Co 17.00 58.93319 Co( 1.00)
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O 6.00 15.99900 O ( 1.00)
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Li 3.00 6.94000 Li( 1.00)
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Co 2 3.0000 0.0000 0.0000 0.0000
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12 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 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
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3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
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4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
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number of k points= 13
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( -0.4402118 -0.2541564 0.0882097), wk = 0.1875000
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k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0937500
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k( 4) = ( -0.4402118 0.2541564 0.1764194), wk = 0.1875000
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k( 5) = ( 0.8804236 1.0166256 -0.0882097), wk = 0.3750000
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k( 6) = ( 0.4402118 0.7624692 0.0000000), wk = 0.1875000
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k( 7) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0937500
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k( 8) = ( 0.0000000 0.0000000 0.2646291), wk = 0.0625000
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k( 9) = ( 1.3206354 0.7624692 0.0000000), wk = 0.1875000
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k( 10) = ( 0.8804236 0.5083128 0.0882097), wk = 0.1875000
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k( 11) = ( 1.3206354 -0.7624692 -0.2646291), wk = 0.1875000
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k( 12) = ( 0.8804236 -1.0166256 -0.1764194), wk = 0.1875000
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k( 13) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0312500
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Dense grid: 21003 G-vectors FFT dimensions: ( 54, 54, 54)
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Smooth grid: 7445 G-vectors FFT dimensions: ( 40, 40, 40)
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Estimated max dynamical RAM per process > 17.19 MB
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Estimated total dynamical RAM > 137.50 MB
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Check: negative core charge= -0.000058
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Initial potential from superposition of free atoms
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starting charge 31.99493, renormalised to 32.00000
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 3.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 7.00000
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eigenvalues:
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0.700 0.700 0.700 0.700 0.700
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.700 0.000 0.000 0.000 0.000
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0.000 0.700 0.000 0.000 0.000
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0.000 0.000 0.700 0.000 0.000
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0.000 0.000 0.000 0.700 0.000
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0.000 0.000 0.000 0.000 0.700
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N of occupied +U levels = 7.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfcs are 20 randomized atomic wfcs
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total cpu time spent up to now is 1.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 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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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 3.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 8.08165
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eigenvalues:
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0.377 0.377 1.095 1.095 1.096
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.446 0.193 0.019 0.343 0.000
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0.193 0.446 0.343 0.019 0.000
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0.109 0.252 0.605 0.033 0.000
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0.252 0.109 0.033 0.605 0.000
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occupations:
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1.096 0.000 0.000 0.000 0.000
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0.000 0.637 0.000 -0.000 -0.345
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0.000 0.000 0.637 -0.345 0.000
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0.000 -0.000 -0.345 0.835 -0.000
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0.000 -0.345 0.000 -0.000 0.835
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N of occupied +U levels = 8.081645
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--- exit write_ns ---
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total cpu time spent up to now is 2.0 secs
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total energy = -372.53959318 Ry
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Harris-Foulkes estimate = -372.88683658 Ry
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estimated scf accuracy < 0.68429074 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.14E-03, avg # of iterations = 4.2
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total cpu time spent up to now is 2.3 secs
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total energy = -371.86867873 Ry
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Harris-Foulkes estimate = -373.73536044 Ry
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estimated scf accuracy < 7.55182998 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.14E-03, avg # of iterations = 4.1
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total cpu time spent up to now is 2.6 secs
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total energy = -372.86956833 Ry
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Harris-Foulkes estimate = -372.93759612 Ry
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estimated scf accuracy < 0.24913144 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.79E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 2.8 secs
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total energy = -372.87487675 Ry
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Harris-Foulkes estimate = -372.89015998 Ry
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estimated scf accuracy < 0.05807866 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.81E-04, avg # of iterations = 4.0
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total cpu time spent up to now is 3.1 secs
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total energy = -372.89241882 Ry
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Harris-Foulkes estimate = -372.89457072 Ry
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estimated scf accuracy < 0.02004336 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.26E-05, avg # of iterations = 1.0
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total cpu time spent up to now is 3.2 secs
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total energy = -372.89032044 Ry
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Harris-Foulkes estimate = -372.89273777 Ry
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estimated scf accuracy < 0.01131184 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.53E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 3.5 secs
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total energy = -372.89220357 Ry
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Harris-Foulkes estimate = -372.89233988 Ry
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estimated scf accuracy < 0.00053859 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.68E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 3.7 secs
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total energy = -372.89227984 Ry
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Harris-Foulkes estimate = -372.89228348 Ry
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estimated scf accuracy < 0.00000678 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.12E-08, avg # of iterations = 4.1
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total cpu time spent up to now is 4.0 secs
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total energy = -372.89228559 Ry
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Harris-Foulkes estimate = -372.89229009 Ry
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estimated scf accuracy < 0.00002385 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.12E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 4.3 secs
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total energy = -372.89228709 Ry
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Harris-Foulkes estimate = -372.89228727 Ry
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estimated scf accuracy < 0.00000093 Ry
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iteration # 11 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.90E-09, avg # of iterations = 3.1
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total cpu time spent up to now is 4.5 secs
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total energy = -372.89228718 Ry
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Harris-Foulkes estimate = -372.89228718 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 12 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.05E-10, avg # of iterations = 3.9
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total cpu time spent up to now is 4.8 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 2.9E-09 Ry
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iteration # 13 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.20E-12, avg # of iterations = 3.6
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total cpu time spent up to now is 5.0 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 1.0E-09 Ry
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iteration # 14 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.14E-12, avg # of iterations = 3.3
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total cpu time spent up to now is 5.2 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 1.1E-10 Ry
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iteration # 15 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.30E-13, avg # of iterations = 3.3
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total cpu time spent up to now is 5.5 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 2.1E-11 Ry
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iteration # 16 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.2
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total cpu time spent up to now is 5.6 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 1.9E-11 Ry
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iteration # 17 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 2.7
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total cpu time spent up to now is 5.8 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 1.2E-12 Ry
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iteration # 18 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.0 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 6.5E-13 Ry
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iteration # 19 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.2 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 1.3E-13 Ry
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iteration # 20 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.4 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 1.1E-13 Ry
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iteration # 21 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.6 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 3.7E-13 Ry
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iteration # 22 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 6.8 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 4.4E-13 Ry
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iteration # 23 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 7.0 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 8.7E-13 Ry
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iteration # 24 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 7.2 secs
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total energy = -372.89228719 Ry
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Harris-Foulkes estimate = -372.89228719 Ry
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estimated scf accuracy < 9.2E-13 Ry
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iteration # 25 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 7.3 secs
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|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 1.0E-12 Ry
|
|
|
|
iteration # 26 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 1.2E-12 Ry
|
|
|
|
iteration # 27 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 1.3E-12 Ry
|
|
|
|
iteration # 28 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 1.2E-12 Ry
|
|
|
|
iteration # 29 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 1.2E-12 Ry
|
|
|
|
iteration # 30 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 3.1E-13 Ry
|
|
|
|
iteration # 31 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.5 secs
|
|
|
|
total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 2.7E-13 Ry
|
|
|
|
iteration # 32 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
End of self-consistent calculation
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 3.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 8.59507
|
|
eigenvalues:
|
|
0.493 0.493 1.104 1.104 1.104
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.464 0.185 0.018 0.333 0.000
|
|
0.185 0.464 0.333 0.018 0.000
|
|
0.100 0.251 0.615 0.034 0.000
|
|
0.251 0.100 0.034 0.615 0.000
|
|
occupations:
|
|
1.104 0.000 0.000 0.000 0.000
|
|
0.000 0.707 0.000 -0.000 -0.292
|
|
0.000 0.000 0.707 -0.292 0.000
|
|
0.000 -0.000 -0.292 0.889 -0.000
|
|
0.000 -0.292 0.000 -0.000 0.889
|
|
N of occupied +U levels = 8.595073
|
|
--- exit write_ns ---
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 929 PWs) bands (ev):
|
|
|
|
-84.2661 -47.6065 -47.6065 -47.5291 -33.3919 -9.3315 -7.5223 3.0302
|
|
5.3697 5.3697 8.3660 8.3660 8.5809 8.7028 8.7028 9.5355
|
|
|
|
k =-0.4402-0.2542 0.0882 ( 927 PWs) bands (ev):
|
|
|
|
-84.2593 -47.6547 -47.6177 -47.5464 -33.3704 -8.6438 -7.4423 3.9126
|
|
4.4060 5.7598 5.8660 7.0261 8.2064 8.8624 9.4599 9.8180
|
|
|
|
k = 0.8804 0.5083-0.1764 ( 934 PWs) bands (ev):
|
|
|
|
-84.2576 -47.7056 -47.6413 -47.5705 -33.3490 -7.6782 -7.5287 2.8134
|
|
5.0369 5.1021 5.7469 7.1947 7.3594 8.5468 8.9973 9.4718
|
|
|
|
k =-0.4402 0.2542 0.1764 ( 937 PWs) bands (ev):
|
|
|
|
-84.2595 -47.6631 -47.6294 -47.5792 -33.3717 -8.6289 -7.4646 4.0573
|
|
4.2481 5.7297 5.8335 7.0588 8.3297 8.8648 9.3944 9.6623
|
|
|
|
k = 0.8804 1.0166-0.0882 ( 926 PWs) bands (ev):
|
|
|
|
-84.2553 -47.6756 -47.6425 -47.5577 -33.3511 -7.7725 -7.4392 3.8114
|
|
4.0207 5.2637 5.8661 6.4160 7.2456 8.8830 9.2108 9.7128
|
|
|
|
k = 0.4402 0.7625 0.0000 ( 927 PWs) bands (ev):
|
|
|
|
-84.2553 -47.6742 -47.6398 -47.5610 -33.3504 -7.8138 -7.3972 3.9013
|
|
4.1760 4.9808 6.0251 6.3467 6.9875 8.8740 9.2552 9.7528
|
|
|
|
k = 0.8804-0.5083-0.3528 ( 928 PWs) bands (ev):
|
|
|
|
-84.2575 -47.7027 -47.6503 -47.5516 -33.3537 -7.6500 -7.5455 2.6920
|
|
4.2873 5.9102 6.0919 7.1055 7.3134 8.5130 8.9883 9.4353
|
|
|
|
k = 0.0000 0.0000 0.2646 ( 951 PWs) bands (ev):
|
|
|
|
-84.2666 -47.6342 -47.6342 -47.5851 -33.3899 -9.2823 -7.6223 3.4278
|
|
5.3615 5.3615 7.8188 8.2596 8.2596 8.6690 8.6690 9.6928
|
|
|
|
k = 1.3206 0.7625 0.0000 ( 930 PWs) bands (ev):
|
|
|
|
-84.2594 -47.6487 -47.6217 -47.5610 -33.3696 -8.5559 -7.5671 3.9435
|
|
4.8756 5.5613 5.9183 6.9311 7.9992 8.6520 9.3828 9.9879
|
|
|
|
k = 0.8804 0.5083 0.0882 ( 920 PWs) bands (ev):
|
|
|
|
-84.2573 -47.6862 -47.6299 -47.5407 -33.3510 -7.6644 -7.5362 2.7665
|
|
4.5129 5.7424 5.8350 7.2391 7.2759 8.5506 9.0437 9.5003
|
|
|
|
k = 1.3206-0.7625-0.2646 ( 927 PWs) bands (ev):
|
|
|
|
-84.2594 -47.6547 -47.6268 -47.5380 -33.3706 -8.5375 -7.5924 4.0609
|
|
4.6462 5.6904 5.8995 7.0146 8.0242 8.6814 9.3711 9.9317
|
|
|
|
k = 0.8804-1.0166-0.1764 ( 916 PWs) bands (ev):
|
|
|
|
-84.2551 -47.6683 -47.6309 -47.5313 -33.3515 -7.7167 -7.4955 3.7611
|
|
3.8884 5.5594 5.8424 6.2880 7.5347 8.9191 9.2312 9.6803
|
|
|
|
k = 0.0000 0.0000-0.5293 ( 930 PWs) bands (ev):
|
|
|
|
-84.2664 -47.6031 -47.6031 -47.5605 -33.3869 -9.2242 -7.7254 3.9733
|
|
5.4048 5.4048 7.0726 8.3337 8.3337 8.6295 8.6295 9.8637
|
|
|
|
highest occupied level (ev): 9.9879
|
|
|
|
! total energy = -372.89228719 Ry
|
|
Harris-Foulkes estimate = -372.89228719 Ry
|
|
estimated scf accuracy < 1.6E-14 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -252.59223209 Ry
|
|
hartree contribution = 142.09604449 Ry
|
|
xc contribution = -51.36856010 Ry
|
|
ewald contribution = -211.06189316 Ry
|
|
Hubbard energy = 0.03435368 Ry
|
|
|
|
convergence has been achieved in 32 iterations
|
|
|
|
Writing output data file LiCoO2.save/
|
|
|
|
init_run : 0.40s CPU 0.41s WALL ( 1 calls)
|
|
electrons : 6.77s CPU 6.90s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.07s CPU 0.07s WALL ( 1 calls)
|
|
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
hinit0 : 0.25s CPU 0.25s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 4.49s CPU 4.60s WALL ( 32 calls)
|
|
sum_band : 1.40s CPU 1.41s WALL ( 32 calls)
|
|
v_of_rho : 0.42s CPU 0.43s WALL ( 33 calls)
|
|
newd : 0.38s CPU 0.39s WALL ( 33 calls)
|
|
mix_rho : 0.05s CPU 0.05s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.05s WALL ( 858 calls)
|
|
cegterg : 4.34s CPU 4.46s WALL ( 416 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 416 calls)
|
|
addusdens : 0.41s CPU 0.41s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.74s CPU 3.84s WALL ( 1292 calls)
|
|
s_psi : 0.02s CPU 0.03s WALL ( 1305 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 863 calls)
|
|
cdiaghg : 0.46s CPU 0.46s WALL ( 1279 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.68s CPU 3.79s WALL ( 1292 calls)
|
|
h_psi:calbec : 0.07s CPU 0.07s WALL ( 1292 calls)
|
|
vloc_psi : 3.60s CPU 3.69s WALL ( 1292 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 1292 calls)
|
|
vhpsi : 0.06s CPU 0.05s WALL ( 1292 calls)
|
|
|
|
General routines
|
|
calbec : 0.17s CPU 0.15s WALL ( 3429 calls)
|
|
fft : 0.29s CPU 0.30s WALL ( 427 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 65 calls)
|
|
fftw : 4.21s CPU 4.14s WALL ( 38416 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 33 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 13 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.32s CPU 0.38s WALL ( 38908 calls)
|
|
fft_scatt_yz : 2.42s CPU 2.18s WALL ( 38908 calls)
|
|
|
|
Hubbard U routines
|
|
new_ns : 0.01s CPU 0.01s WALL ( 32 calls)
|
|
vhpsi : 0.06s CPU 0.05s WALL ( 1292 calls)
|
|
|
|
PWSCF : 8.55s CPU 8.71s WALL
|
|
|
|
|
|
This run was terminated on: 14:51:10 23Nov2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|