mirror of https://gitlab.com/QEF/q-e.git
857 lines
31 KiB
Plaintext
857 lines
31 KiB
Plaintext
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Program PWSCF v.6.5 starts on 5Apr2020 at 3: 2:59
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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Fft bands division: nmany = 1
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Reading input from cluster_gs.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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Stress calculation not meaningful in isolated systems
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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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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 341 341 86 9597 9597 1199
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Max 344 344 88 9604 9604 1202
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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 = 5
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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= 8
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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
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( 1 4 3 4 0 0 0)
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nstep = 50
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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/degironc/Dropbox/HOME/QE/gitlab/fork/q-e/test-suite/..//pseudo/N.pbe-kjpaw.UPF
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MD5 check sum: 5f9733fda631a654e402ab8de17a7a3d
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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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PseudoPot. # 2 for H read from file:
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/home/degironc/Dropbox/HOME/QE/gitlab/fork/q-e/test-suite/..//pseudo/H.pbe-kjpaw.UPF
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MD5 check sum: a225a3f3a1be5237eb8f6a7e61cbb4ee
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Pseudo is Projector augmented-wave, Zval = 1.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 929 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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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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H 1.00 1.00000 H ( 1.00)
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24 Sym. Ops. (no 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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2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
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3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
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4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
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5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
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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 = 2.0000000
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Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
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Beta functions are smoothed
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Estimated max dynamical RAM per process > 8.68 MB
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Estimated total dynamical RAM > 34.71 MB
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FILTER : a= 22.00, nn= 16, filter(1.1d0)= 0.01895259, filter(1.1d0/3)= 0.99999998, filter(1.2d0)= 0.00164553, filter(1.2d0/3)= 0.99999980
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818 3.5487302056232641 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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817 3.5046471710156251 3.6545722004177605E-010 3.1738434103090185E-010 1.8940793378163789E-010 1.9722856681170242E-010
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816 3.4611117446587110 8.8826124233776227E-010 7.6396766690578488E-010 3.6817171533698456E-010 3.7922431861403538E-010
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815 3.4181171240535928 8.8826124233776227E-010 7.6396766690578488E-010 3.6817171533698456E-010 3.7922431861403538E-010
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814 3.3756565912033212 1.4920091828685145E-009 1.2781427027874770E-009 1.3800969256294593E-009 1.4292437233720534E-009
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813 3.3337235115632460 1.4920091828685145E-009 1.2781427027874770E-009 1.3800969256294593E-009 1.4292437233720534E-009
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812 3.2923113330043710 1.6597330176892910E-009 1.4220096211658984E-009 2.4385442554120118E-009 2.5446609264179187E-009
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811 3.2514135847895331 1.6597330176892910E-009 1.4220096211658984E-009 2.4385442554120118E-009 2.5446609264179187E-009
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810 3.2110238765623751 5.0494189940408774E-009 4.3244158254296394E-009 2.8688447173408349E-009 2.9814058999377835E-009
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809 3.1711358973488091 5.0494189940408774E-009 4.3244158254296394E-009 2.8688447173408349E-009 2.9814058999377835E-009
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648 2.9668476742474690 0.0000000000000000 0.0000000000000000
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Check: negative core charge= -0.000005
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Initial potential from superposition of free atoms
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starting charge 8.99996, renormalised to 8.00000
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negative rho (up, down): 4.822E-04 0.000E+00
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Starting wfcs are 8 atomic wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 2.0 secs
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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 = 3.0
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negative rho (up, down): 3.099E-03 0.000E+00
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total cpu time spent up to now is 2.3 secs
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total energy = -31.58210173 Ry
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estimated scf accuracy < 2.33446542 Ry
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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 = 1.00E-02, avg # of iterations = 2.0
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negative rho (up, down): 5.777E-03 0.000E+00
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total cpu time spent up to now is 2.6 secs
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total energy = -32.20833686 Ry
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estimated scf accuracy < 0.72483987 Ry
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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 = 9.06E-03, avg # of iterations = 2.0
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negative rho (up, down): 1.260E-02 0.000E+00
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total cpu time spent up to now is 2.8 secs
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total energy = -32.33999344 Ry
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estimated scf accuracy < 0.01279188 Ry
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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 = 1.60E-04, avg # of iterations = 5.0
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negative rho (up, down): 1.044E-02 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -32.34428973 Ry
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estimated scf accuracy < 0.00154608 Ry
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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 = 1.93E-05, avg # of iterations = 3.0
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negative rho (up, down): 1.083E-02 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -32.34436256 Ry
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estimated scf accuracy < 0.00002877 Ry
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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 = 3.60E-07, avg # of iterations = 4.0
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negative rho (up, down): 1.091E-02 0.000E+00
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total cpu time spent up to now is 3.9 secs
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total energy = -32.34437373 Ry
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estimated scf accuracy < 0.00003276 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.60E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.091E-02 0.000E+00
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total cpu time spent up to now is 4.2 secs
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total energy = -32.34437677 Ry
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estimated scf accuracy < 0.00000047 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.88E-09, avg # of iterations = 2.0
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negative rho (up, down): 1.091E-02 0.000E+00
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total cpu time spent up to now is 4.4 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-33.6493 -22.3917 -22.3917 -22.3917 -7.0410 -3.7176 -3.7176 -3.7176
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highest occupied, lowest unoccupied level (ev): -22.3917 -7.0410
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! total energy = -32.34437696 Ry
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total all-electron energy = -113.643178 Ry
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estimated scf accuracy < 0.00000008 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -82.06661515 Ry
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hartree contribution = 38.91670508 Ry
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xc contribution = -8.21261027 Ry
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ewald contribution = 27.33665144 Ry
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one-center paw contrib. = -8.31850806 Ry
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convergence has been achieved in 8 iterations
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negative rho (up, down): 1.091E-02 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = 0.15458176 0.15458176 0.15458176
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atom 3 type 2 force = -0.15458176 -0.15458176 0.15458176
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atom 4 type 2 force = -0.15458176 0.15458176 -0.15458176
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atom 5 type 2 force = 0.15458176 -0.15458176 -0.15458176
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Total force = 0.535487 Total SCF correction = 0.000183
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -32.3443769595 Ry
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new trust radius = 0.2677434662 bohr
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new conv_thr = 0.0000001000 Ry
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ATOMIC_POSITIONS (bohr)
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N 0.0000000000 0.0000000000 0.0000000000 0 0 0
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H 1.1545817623 1.1545817623 1.1545817623
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H -1.1545817623 -1.1545817623 1.1545817623
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H -1.1545817623 1.1545817623 -1.1545817623
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H 1.1545817623 -1.1545817623 -1.1545817623
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Writing output data file ./pwscf.save/
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NEW-OLD atomic charge density approx. for the potential
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Check: negative core charge= -0.000005
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negative rho (up, down): 4.465E-03 0.000E+00
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total cpu time spent up to now is 5.2 secs
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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-06, avg # of iterations = 13.0
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negative rho (up, down): 5.604E-03 0.000E+00
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total cpu time spent up to now is 5.7 secs
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total energy = -32.40862458 Ry
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estimated scf accuracy < 0.10045546 Ry
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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 = 1.26E-03, avg # of iterations = 2.0
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negative rho (up, down): 6.004E-03 0.000E+00
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total cpu time spent up to now is 6.0 secs
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total energy = -32.43451597 Ry
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estimated scf accuracy < 0.06683105 Ry
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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 = 8.35E-04, avg # of iterations = 1.0
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negative rho (up, down): 7.206E-03 0.000E+00
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total cpu time spent up to now is 6.4 secs
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total energy = -32.44750398 Ry
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estimated scf accuracy < 0.00030743 Ry
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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 = 3.84E-06, avg # of iterations = 3.0
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negative rho (up, down): 7.205E-03 0.000E+00
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total cpu time spent up to now is 6.7 secs
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total energy = -32.44778486 Ry
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estimated scf accuracy < 0.00005517 Ry
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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 = 6.90E-07, avg # of iterations = 1.0
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negative rho (up, down): 7.224E-03 0.000E+00
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total cpu time spent up to now is 7.0 secs
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total energy = -32.44777800 Ry
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estimated scf accuracy < 0.00002146 Ry
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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 = 2.68E-07, avg # of iterations = 2.0
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negative rho (up, down): 7.209E-03 0.000E+00
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total cpu time spent up to now is 7.3 secs
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total energy = -32.44778319 Ry
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estimated scf accuracy < 0.00000463 Ry
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iteration # 7 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.79E-08, avg # of iterations = 1.0
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negative rho (up, down): 7.202E-03 0.000E+00
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total cpu time spent up to now is 7.7 secs
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total energy = -32.44778379 Ry
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estimated scf accuracy < 0.00000011 Ry
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iteration # 8 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.33E-09, avg # of iterations = 3.0
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negative rho (up, down): 7.201E-03 0.000E+00
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total cpu time spent up to now is 8.0 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
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-31.2271 -20.5654 -20.5654 -20.5654 -7.5143 -4.7343 -4.7343 -4.7343
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highest occupied, lowest unoccupied level (ev): -20.5654 -7.5143
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! total energy = -32.44778384 Ry
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total all-electron energy = -113.746585 Ry
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estimated scf accuracy < 0.00000002 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -76.46062843 Ry
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hartree contribution = 36.38606211 Ry
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xc contribution = -7.74763186 Ry
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ewald contribution = 23.67667006 Ry
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one-center paw contrib. = -8.30225572 Ry
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convergence has been achieved in 8 iterations
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negative rho (up, down): 7.201E-03 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 2 force = -0.01938450 -0.01938450 -0.01938450
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atom 3 type 2 force = 0.01938450 0.01938450 -0.01938450
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atom 4 type 2 force = 0.01938450 -0.01938450 0.01938450
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atom 5 type 2 force = -0.01938450 0.01938450 0.01938450
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Total force = 0.067150 Total SCF correction = 0.000063
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -32.3443769595 Ry
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energy new = -32.4477838410 Ry
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CASE: energy _new < energy _old
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new trust radius = 0.0298337875 bohr
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new conv_thr = 0.0000000194 Ry
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ATOMIC_POSITIONS (bohr)
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N 0.0000000000 0.0000000000 0.0000000000 0 0 0
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H 1.1373572170 1.1373572170 1.1373572170
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H -1.1373572170 -1.1373572170 1.1373572170
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H -1.1373572170 1.1373572170 -1.1373572170
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H 1.1373572170 -1.1373572170 -1.1373572170
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Writing output data file ./pwscf.save/
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NEW-OLD atomic charge density approx. for the potential
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Check: negative core charge= -0.000005
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negative rho (up, down): 8.122E-03 0.000E+00
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total cpu time spent up to now is 8.6 secs
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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-06, avg # of iterations = 4.0
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negative rho (up, down): 7.763E-03 0.000E+00
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total cpu time spent up to now is 9.0 secs
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total energy = -32.45017498 Ry
|
|
estimated scf accuracy < 0.00077988 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.75E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.710E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -32.45036708 Ry
|
|
estimated scf accuracy < 0.00045515 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.69E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.637E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -32.45046044 Ry
|
|
estimated scf accuracy < 0.00000368 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.60E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.636E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
total energy = -32.45046128 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.50E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.635E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.3 secs
|
|
|
|
total energy = -32.45046132 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.31E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.634E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.4758 -20.7553 -20.7553 -20.7553 -7.4430 -4.6059 -4.6059 -4.6059
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.7553 -7.4430
|
|
|
|
! total energy = -32.45046132 Ry
|
|
|
|
total all-electron energy = -113.749263 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -77.02968368 Ry
|
|
hartree contribution = 36.64160704 Ry
|
|
xc contribution = -7.79407870 Ry
|
|
ewald contribution = 24.03523804 Ry
|
|
one-center paw contrib. = -8.30354402 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 7.634E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00632028 -0.00632028 -0.00632028
|
|
atom 3 type 2 force = 0.00632028 0.00632028 -0.00632028
|
|
atom 4 type 2 force = 0.00632028 -0.00632028 0.00632028
|
|
atom 5 type 2 force = -0.00632028 0.00632028 0.00632028
|
|
|
|
Total force = 0.021894 Total SCF correction = 0.000025
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -32.4477838410 Ry
|
|
energy new = -32.4504613183 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0144331644 bohr
|
|
new conv_thr = 0.0000000063 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
H 1.1290242257 1.1290242257 1.1290242257
|
|
H -1.1290242257 -1.1290242257 1.1290242257
|
|
H -1.1290242257 1.1290242257 -1.1290242257
|
|
H 1.1290242257 -1.1290242257 -1.1290242257
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000005
|
|
|
|
negative rho (up, down): 8.089E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.942E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.5 secs
|
|
|
|
total energy = -32.45068916 Ry
|
|
estimated scf accuracy < 0.00018736 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.34E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.918E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
total energy = -32.45073553 Ry
|
|
estimated scf accuracy < 0.00010258 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-06, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.884E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -32.45075683 Ry
|
|
estimated scf accuracy < 0.00000088 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.10E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.883E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.3 secs
|
|
|
|
total energy = -32.45075705 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 7.882E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 12.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5976 -20.8479 -20.8479 -20.8479 -7.4120 -4.5444 -4.5444 -4.5444
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8479 -7.4120
|
|
|
|
! total energy = -32.45075706 Ry
|
|
|
|
total all-electron energy = -113.749558 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -77.30933168 Ry
|
|
hartree contribution = 36.76706745 Ry
|
|
xc contribution = -7.81693097 Ry
|
|
ewald contribution = 24.21263496 Ry
|
|
one-center paw contrib. = -8.30419682 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
negative rho (up, down): 7.882E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00045063 0.00045063 0.00045063
|
|
atom 3 type 2 force = -0.00045063 -0.00045063 0.00045063
|
|
atom 4 type 2 force = -0.00045063 0.00045063 -0.00045063
|
|
atom 5 type 2 force = 0.00045063 -0.00045063 -0.00045063
|
|
|
|
Total force = 0.001561 Total SCF correction = 0.000012
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -32.4504613183 Ry
|
|
energy new = -32.4507570597 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0009605878 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
H 1.1295788213 1.1295788213 1.1295788213
|
|
H -1.1295788213 -1.1295788213 1.1295788213
|
|
H -1.1295788213 1.1295788213 -1.1295788213
|
|
H 1.1295788213 -1.1295788213 -1.1295788213
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
Check: negative core charge= -0.000005
|
|
|
|
negative rho (up, down): 7.853E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-08, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 7.862E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 13.7 secs
|
|
|
|
total energy = -32.45075820 Ry
|
|
estimated scf accuracy < 0.00000092 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.863E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.0 secs
|
|
|
|
total energy = -32.45075843 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.18E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
total energy = -32.45075853 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.27E-11, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
total cpu time spent up to now is 14.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
|
|
|
-31.5897 -20.8420 -20.8420 -20.8420 -7.4142 -4.5487 -4.5487 -4.5487
|
|
|
|
highest occupied, lowest unoccupied level (ev): -20.8420 -7.4142
|
|
|
|
! total energy = -32.45075853 Ry
|
|
|
|
total all-electron energy = -113.749560 Ry
|
|
estimated scf accuracy < 5.3E-11 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -77.29051630 Ry
|
|
hartree contribution = 36.75853991 Ry
|
|
xc contribution = -7.81538067 Ry
|
|
ewald contribution = 24.20074715 Ry
|
|
one-center paw contrib. = -8.30414863 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 7.865E-03 0.000E+00
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000622 -0.00000622 -0.00000622
|
|
atom 3 type 2 force = 0.00000622 0.00000622 -0.00000622
|
|
atom 4 type 2 force = 0.00000622 -0.00000622 0.00000622
|
|
atom 5 type 2 force = -0.00000622 0.00000622 0.00000622
|
|
|
|
Total force = 0.000022 Total SCF correction = 0.000001
|
|
|
|
bfgs converged in 5 scf cycles and 4 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -32.4507585303 Ry
|
|
|
|
File ./pwscf.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (bohr)
|
|
N 0.0000000000 0.0000000000 0.0000000000 0 0 0
|
|
H 1.1295788213 1.1295788213 1.1295788213
|
|
H -1.1295788213 -1.1295788213 1.1295788213
|
|
H -1.1295788213 1.1295788213 -1.1295788213
|
|
H 1.1295788213 -1.1295788213 -1.1295788213
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.55s CPU 0.73s WALL ( 1 calls)
|
|
electrons : 7.08s CPU 10.04s WALL ( 5 calls)
|
|
update_pot : 0.87s CPU 1.18s WALL ( 4 calls)
|
|
forces : 0.70s CPU 0.95s WALL ( 5 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.03s CPU 0.05s WALL ( 1 calls)
|
|
potinit : 0.15s CPU 0.22s WALL ( 1 calls)
|
|
hinit0 : 0.33s CPU 0.42s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.56s CPU 2.24s WALL ( 32 calls)
|
|
sum_band : 0.74s CPU 1.01s WALL ( 32 calls)
|
|
v_of_rho : 1.61s CPU 2.29s WALL ( 36 calls)
|
|
newd : 0.45s CPU 0.64s WALL ( 36 calls)
|
|
PAW_pot : 3.30s CPU 4.48s WALL ( 40 calls)
|
|
mix_rho : 0.13s CPU 0.16s WALL ( 32 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 69 calls)
|
|
regterg : 1.50s CPU 2.10s WALL ( 32 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.03s CPU 0.02s WALL ( 109 calls)
|
|
h_psi : 1.22s CPU 1.74s WALL ( 115 calls)
|
|
s_psi : 0.03s CPU 0.02s WALL ( 115 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 82 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.11s CPU 0.17s WALL ( 115 calls)
|
|
vloc_psi : 1.08s CPU 1.54s WALL ( 115 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 115 calls)
|
|
|
|
General routines
|
|
calbec : 0.19s CPU 0.28s WALL ( 171 calls)
|
|
fft : 1.34s CPU 1.82s WALL ( 379 calls)
|
|
ffts : 0.06s CPU 0.09s WALL ( 32 calls)
|
|
fftw : 1.16s CPU 1.68s WALL ( 908 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.20s CPU 0.20s WALL ( 1319 calls)
|
|
fft_scatt_yz : 1.70s CPU 2.41s WALL ( 1319 calls)
|
|
|
|
PWSCF : 10.71s CPU 14.81s WALL
|
|
|
|
|
|
This run was terminated on: 3: 3:14 5Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|