mirror of https://gitlab.com/QEF/q-e.git
896 lines
32 KiB
Plaintext
896 lines
32 KiB
Plaintext
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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:34:51
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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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Reading input from paw-vcbfgs.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 Ge.pbe-kjpaw.UPF: wavefunction(s) 4S renormalized
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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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one sub-group per band group will be used
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scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
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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 78 78 27 958 958 186
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Max 79 79 28 963 963 189
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Sum 313 313 109 3839 3839 749
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 7.7324 a.u.
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unit-cell volume = 326.9062 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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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 = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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energy convergence thresh.= 1.0E-04
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force convergence thresh. = 1.0E-03
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press convergence thresh. = 5.0E-01
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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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celldm(1)= 7.732372 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) = ( 0.000000 0.707107 0.707107 )
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a(2) = ( 0.707107 0.000000 0.707107 )
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a(3) = ( 0.707107 0.707107 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -0.707107 0.707107 0.707107 )
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b(2) = ( 0.707107 -0.707107 0.707107 )
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b(3) = ( 0.707107 0.707107 -0.707107 )
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PseudoPot. # 1 for Ge read from file:
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/home/giannozz/q-e-dev/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF
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MD5 check sum: fa6acec385508fbd41db1ad5f2fba766
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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Using radial grid of 1207 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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Ge 4.00 72.61000 Ge( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ge tau( 2) = ( 0.3535534 0.3535534 0.3535534 )
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number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0883883 0.0883883 0.0883883), wk = 0.0625000
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k( 2) = ( 0.2651650 0.2651650 -0.0883883), wk = 0.1875000
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k( 3) = ( -0.2651650 -0.2651650 0.4419417), wk = 0.1875000
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k( 4) = ( -0.0883883 -0.0883883 0.2651650), wk = 0.1875000
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k( 5) = ( 0.4419417 0.0883883 0.0883883), wk = 0.1875000
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k( 6) = ( -0.0883883 -0.4419417 0.6187184), wk = 0.3750000
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k( 7) = ( 0.0883883 -0.2651650 0.4419417), wk = 0.3750000
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k( 8) = ( -0.6187184 0.0883883 0.0883883), wk = 0.1875000
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k( 9) = ( 0.2651650 0.2651650 0.2651650), wk = 0.0625000
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k( 10) = ( -0.2651650 -0.2651650 0.7954951), wk = 0.1875000
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Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24)
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Estimated max dynamical RAM per process > 1.97 MB
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Estimated total dynamical RAM > 7.90 MB
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Check: negative core charge= -0.000010
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Initial potential from superposition of free atoms
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starting charge 7.99847, renormalised to 8.00000
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negative rho (up, down): 2.125E-02 0.000E+00
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Starting wfcs are 8 randomized 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 0.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 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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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.91E-04, avg # of iterations = 1.7
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negative rho (up, down): 3.974E-02 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -328.23169265 Ry
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estimated scf accuracy < 0.03040277 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.80E-04, avg # of iterations = 1.0
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negative rho (up, down): 4.645E-02 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -328.23223172 Ry
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estimated scf accuracy < 0.00181558 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.27E-05, avg # of iterations = 2.3
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negative rho (up, down): 4.589E-02 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -328.23230805 Ry
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estimated scf accuracy < 0.00001179 Ry
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iteration # 4 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.47E-07, avg # of iterations = 3.0
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negative rho (up, down): 4.521E-02 0.000E+00
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total cpu time spent up to now is 0.4 secs
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End of self-consistent calculation
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k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev):
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-6.8760 2.7544 4.9217 4.9217 6.0128 8.2134 8.2134 8.5861
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k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev):
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-5.9802 -0.2089 2.8446 4.3687 6.6696 8.9759 9.1528 10.7859
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k =-0.2652-0.2652 0.4419 ( 492 PWs) bands (ev):
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-5.0470 -2.0029 2.7177 3.6026 6.4779 8.7826 9.6779 12.3244
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k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev):
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-6.4112 1.0181 3.8038 3.9043 7.0579 7.6966 9.7153 10.0133
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k = 0.4419 0.0884 0.0884 ( 490 PWs) bands (ev):
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-5.5027 -0.7995 2.5794 3.0190 6.5573 7.8590 10.8645 11.5352
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k =-0.0884-0.4419 0.6187 ( 494 PWs) bands (ev):
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-4.1069 -2.6349 1.3969 2.3771 7.5096 9.3292 10.2825 12.0933
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k = 0.0884-0.2652 0.4419 ( 494 PWs) bands (ev):
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-5.1634 -1.4671 1.9261 3.2885 7.5391 8.6177 10.1163 11.2506
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k =-0.6187 0.0884 0.0884 ( 486 PWs) bands (ev):
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-4.2032 -2.5743 1.9320 2.5452 6.2056 7.2029 12.8220 13.2753
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k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev):
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-5.6241 -1.2491 4.0529 4.0529 5.3613 9.0090 9.0090 12.4687
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k =-0.2652-0.2652 0.7955 ( 495 PWs) bands (ev):
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-4.6002 -2.1911 1.3711 3.3005 6.8250 10.0931 10.8041 11.8081
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the Fermi energy is 5.1646 ev
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! total energy = -328.23231709 Ry
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total all-electron energy = -8395.997076 Ry
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estimated scf accuracy < 0.00000070 Ry
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smearing contrib. (-TS) = 0.00007382 Ry
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internal energy E=F+TS = -328.23239092 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = 4.98557884 Ry
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hartree contribution = 1.21065910 Ry
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xc contribution = -32.27010140 Ry
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ewald contribution = -15.76351078 Ry
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one-center paw contrib. = -286.39501668 Ry
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convergence has been achieved in 4 iterations
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negative rho (up, down): 4.521E-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 1 force = 0.00000000 0.00000000 -0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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negative rho (up, down): 4.521E-02 0.000E+00
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total stress (Ry/bohr**3) (kbar) P= -0.96
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-0.00000653 0.00000000 -0.00000000 -0.96 0.00 -0.00
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0.00000000 -0.00000653 0.00000000 0.00 -0.96 0.00
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-0.00000000 -0.00000000 -0.00000653 -0.00 -0.00 -0.96
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BFGS Geometry Optimization
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Energy error = 0.0E+00
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Gradient error = 9.4E-33
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Cell gradient error = 6.5E-06
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number of scf cycles = 1
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number of bfgs steps = 0
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enthalpy new = -328.2323170945 Ry
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new trust radius = 0.0005907447 bohr
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new conv_thr = 0.0000010000 Ry
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new unit-cell volume = 326.74603 a.u.^3 ( 48.41877 Ang^3 )
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density = 4.98037 g/cm^3
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CELL_PARAMETERS (angstrom)
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-0.000000000 2.892863270 2.892863270
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2.892863270 0.000000000 2.892863270
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2.892863270 2.892863270 -0.000000000
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ATOMIC_POSITIONS (crystal)
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Ge 0.0000000000 0.0000000000 0.0000000000
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Ge 0.2500000000 0.2500000000 0.2500000000
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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= -0.000010
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negative rho (up, down): 4.520E-02 0.000E+00
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extrapolated charge 7.99608, renormalised to 8.00000
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total cpu time spent up to now is 0.6 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.36E-10, avg # of iterations = 2.0
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negative rho (up, down): 4.523E-02 0.000E+00
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total cpu time spent up to now is 0.6 secs
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End of self-consistent calculation
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k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev):
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-6.8732 2.7615 4.9275 4.9275 6.0211 8.2202 8.2202 8.5941
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k = 0.2652 0.2652-0.0884 ( 501 PWs) bands (ev):
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-5.9771 -0.2035 2.8497 4.3742 6.6778 8.9830 9.1606 10.7950
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k =-0.2652-0.2652 0.4420 ( 492 PWs) bands (ev):
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-5.0433 -1.9984 2.7230 3.6077 6.4859 8.7899 9.6852 12.3338
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k =-0.0884-0.0884 0.2652 ( 498 PWs) bands (ev):
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-6.4082 1.0243 3.8093 3.9096 7.0657 7.7043 9.7229 10.0214
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k = 0.4420 0.0884 0.0884 ( 490 PWs) bands (ev):
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-5.4993 -0.7940 2.5842 3.0239 6.5643 7.8669 10.8731 11.5436
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k =-0.0884-0.4420 0.6188 ( 494 PWs) bands (ev):
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-4.1029 -2.6303 1.4012 2.3818 7.5171 9.3375 10.2908 12.1025
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k = 0.0884-0.2652 0.4420 ( 494 PWs) bands (ev):
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-5.1599 -1.4620 1.9308 3.2935 7.5471 8.6253 10.1244 11.2590
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k =-0.6188 0.0884 0.0884 ( 486 PWs) bands (ev):
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-4.1992 -2.5696 1.9365 2.5498 6.2126 7.2103 12.8318 13.2846
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k = 0.2652 0.2652 0.2652 ( 492 PWs) bands (ev):
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-5.6208 -1.2443 4.0582 4.0582 5.3695 9.0160 9.0160 12.4786
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k =-0.2652-0.2652 0.7956 ( 495 PWs) bands (ev):
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-4.5964 -2.1864 1.3756 3.3055 6.8325 10.1019 10.8119 11.8174
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the Fermi energy is 5.1712 ev
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! total energy = -328.23231811 Ry
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total all-electron energy = -8395.997077 Ry
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estimated scf accuracy < 0.00000001 Ry
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smearing contrib. (-TS) = 0.00007282 Ry
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internal energy E=F+TS = -328.23239093 Ry
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The total energy is F=E-TS. E is the sum of the following terms:
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one-electron contribution = 4.98917182 Ry
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hartree contribution = 1.21041086 Ry
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xc contribution = -32.27069850 Ry
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ewald contribution = -15.76608640 Ry
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one-center paw contrib. = -286.39518870 Ry
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convergence has been achieved in 1 iterations
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negative rho (up, down): 4.523E-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 1 force = -0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.000000
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Computing stress (Cartesian axis) and pressure
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negative rho (up, down): 4.523E-02 0.000E+00
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total stress (Ry/bohr**3) (kbar) P= -0.57
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-0.00000384 0.00000000 -0.00000000 -0.57 0.00 -0.00
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0.00000000 -0.00000384 -0.00000000 0.00 -0.57 -0.00
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-0.00000000 -0.00000000 -0.00000384 -0.00 -0.00 -0.57
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Energy error = 1.0E-06
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Gradient error = 2.9E-32
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Cell gradient error = 3.8E-06
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number of scf cycles = 2
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number of bfgs steps = 1
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enthalpy old = -328.2323170945 Ry
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enthalpy new = -328.2323181074 Ry
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CASE: enthalpy _new < enthalpy _old
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new trust radius = 0.0008426214 bohr
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new conv_thr = 0.0000000100 Ry
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new unit-cell volume = 326.51761 a.u.^3 ( 48.38492 Ang^3 )
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density = 4.98386 g/cm^3
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CELL_PARAMETERS (angstrom)
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0.000000000 2.892189013 2.892189013
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2.892189013 0.000000000 2.892189013
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2.892189013 2.892189013 -0.000000000
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ATOMIC_POSITIONS (crystal)
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Ge 0.0000000000 0.0000000000 -0.0000000000
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Ge 0.2500000000 0.2500000000 0.2500000000
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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= -0.000010
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negative rho (up, down): 4.522E-02 0.000E+00
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extrapolated charge 7.99440, renormalised to 8.00000
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total cpu time spent up to now is 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.30E-10, avg # of iterations = 2.0
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negative rho (up, down): 4.526E-02 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -328.23231897 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 2 ecut= 20.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.31E-10, avg # of iterations = 3.0
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negative rho (up, down): 4.526E-02 0.000E+00
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total cpu time spent up to now is 0.9 secs
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total energy = -328.23231926 Ry
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estimated scf accuracy < 0.00000017 Ry
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iteration # 3 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-10, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.528E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -328.23231920 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.527E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev):
|
|
|
|
-6.8711 2.7703 4.9343 4.9343 6.0310 8.2273 8.2273 8.6026
|
|
|
|
k = 0.2653 0.2653-0.0884 ( 501 PWs) bands (ev):
|
|
|
|
-5.9742 -0.1971 2.8545 4.3806 6.6869 8.9903 9.1680 10.8040
|
|
|
|
k =-0.2653-0.2653 0.4421 ( 492 PWs) bands (ev):
|
|
|
|
-5.0395 -1.9940 2.7281 3.6133 6.4944 8.7963 9.6923 12.3423
|
|
|
|
k =-0.0884-0.0884 0.2653 ( 498 PWs) bands (ev):
|
|
|
|
-6.4057 1.0319 3.8152 3.9152 7.0739 7.7127 9.7313 10.0297
|
|
|
|
k = 0.4421 0.0884 0.0884 ( 490 PWs) bands (ev):
|
|
|
|
-5.4961 -0.7872 2.5886 3.0288 6.5699 7.8745 10.8817 11.5531
|
|
|
|
k =-0.0884-0.4421 0.6190 ( 494 PWs) bands (ev):
|
|
|
|
-4.0984 -2.6249 1.4042 2.3858 7.5238 9.3460 10.2981 12.1125
|
|
|
|
k = 0.0884-0.2653 0.4421 ( 494 PWs) bands (ev):
|
|
|
|
-5.1563 -1.4562 1.9347 3.2987 7.5558 8.6324 10.1315 11.2680
|
|
|
|
k =-0.6190 0.0884 0.0884 ( 486 PWs) bands (ev):
|
|
|
|
-4.1950 -2.5641 1.9402 2.5544 6.2176 7.2162 12.8429 13.2957
|
|
|
|
k = 0.2653 0.2653 0.2653 ( 492 PWs) bands (ev):
|
|
|
|
-5.6176 -1.2394 4.0643 4.0643 5.3780 9.0227 9.0227 12.4867
|
|
|
|
k =-0.2653-0.2653 0.7958 ( 495 PWs) bands (ev):
|
|
|
|
-4.5922 -2.1812 1.3788 3.3107 6.8391 10.1109 10.8204 11.8273
|
|
|
|
the Fermi energy is 5.1787 ev
|
|
|
|
! total energy = -328.23231921 Ry
|
|
|
|
total all-electron energy = -8395.997078 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
smearing contrib. (-TS) = 0.00007211 Ry
|
|
internal energy E=F+TS = -328.23239132 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 4.99442721 Ry
|
|
hartree contribution = 1.20924466 Ry
|
|
xc contribution = -32.27101523 Ry
|
|
ewald contribution = -15.76976196 Ry
|
|
one-center paw contrib. = -286.39528601 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
negative rho (up, down): 4.527E-02 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 1 force = 0.00000000 -0.00000000 -0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
|
|
negative rho (up, down): 4.527E-02 0.000E+00
|
|
total stress (Ry/bohr**3) (kbar) P= -0.41
|
|
-0.00000278 -0.00000000 0.00000000 -0.41 -0.00 0.00
|
|
-0.00000000 -0.00000278 0.00000000 -0.00 -0.41 0.00
|
|
0.00000000 0.00000000 -0.00000278 0.00 0.00 -0.41
|
|
|
|
Energy error = 1.1E-06
|
|
Gradient error = 4.2E-31
|
|
Cell gradient error = 2.8E-06
|
|
|
|
|
|
bfgs converged in 3 scf cycles and 2 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -328.2323192109 Ry
|
|
|
|
File ./pwscf.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
new unit-cell volume = 326.51761 a.u.^3 ( 48.38492 Ang^3 )
|
|
density = 4.98386 g/cm^3
|
|
|
|
CELL_PARAMETERS (angstrom)
|
|
0.000000000 2.892189013 2.892189013
|
|
2.892189013 0.000000000 2.892189013
|
|
2.892189013 2.892189013 -0.000000000
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
Ge 0.0000000000 0.0000000000 -0.0000000000
|
|
Ge 0.2500000000 0.2500000000 0.2500000000
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
Final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 78 78 27 958 958 186
|
|
Max 79 79 28 963 963 189
|
|
Sum 313 313 109 3839 3839 749
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 7.7324 a.u.
|
|
unit-cell volume = 326.5176 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 8
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
scf convergence threshold = 1.0E-08
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
press convergence thresh. = 5.0E-01
|
|
Exchange-correlation= SLA PW PBX PBC
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 7.732372 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.000000 0.706826 0.706826 )
|
|
a(2) = ( 0.706826 0.000000 0.706826 )
|
|
a(3) = ( 0.706826 0.706826 -0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -0.707387 0.707387 0.707387 )
|
|
b(2) = ( 0.707387 -0.707387 0.707387 )
|
|
b(3) = ( 0.707387 0.707387 -0.707387 )
|
|
|
|
|
|
PseudoPot. # 1 for Ge read from file:
|
|
/home/giannozz/q-e-dev/test-suite/..//pseudo/Ge.pbe-kjpaw.UPF
|
|
MD5 check sum: fa6acec385508fbd41db1ad5f2fba766
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
|
|
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
|
Shape of augmentation charge: BESSEL
|
|
Using radial grid of 1207 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ge 4.00 72.61000 Ge( 1.00)
|
|
|
|
48 Sym. Ops., with inversion, found (24 have fractional translation)
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ge tau( 1) = ( -0.0000000 -0.0000000 0.0000000 )
|
|
2 Ge tau( 2) = ( 0.3534132 0.3534132 0.3534132 )
|
|
|
|
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0884234 0.0884234 0.0884234), wk = 0.0625000
|
|
k( 2) = ( 0.2652702 0.2652702 -0.0884234), wk = 0.1875000
|
|
k( 3) = ( -0.2652702 -0.2652702 0.4421170), wk = 0.1875000
|
|
k( 4) = ( -0.0884234 -0.0884234 0.2652702), wk = 0.1875000
|
|
k( 5) = ( 0.4421170 0.0884234 0.0884234), wk = 0.1875000
|
|
k( 6) = ( -0.0884234 -0.4421170 0.6189638), wk = 0.3750000
|
|
k( 7) = ( 0.0884234 -0.2652702 0.4421170), wk = 0.3750000
|
|
k( 8) = ( -0.6189638 0.0884234 0.0884234), wk = 0.1875000
|
|
k( 9) = ( 0.2652702 0.2652702 0.2652702), wk = 0.0625000
|
|
k( 10) = ( -0.2652702 -0.2652702 0.7958106), wk = 0.1875000
|
|
|
|
Dense grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.98 MB
|
|
|
|
Estimated total dynamical RAM > 7.93 MB
|
|
|
|
Check: negative core charge= -0.000010
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99847, renormalised to 8.00000
|
|
|
|
negative rho (up, down): 2.124E-02 0.000E+00
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 9.1
|
|
|
|
negative rho (up, down): 3.898E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -328.23166521 Ry
|
|
estimated scf accuracy < 0.03097471 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-04, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.577E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -328.23221942 Ry
|
|
estimated scf accuracy < 0.00172699 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.16E-05, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.579E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -328.23227260 Ry
|
|
estimated scf accuracy < 0.00001365 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 4.529E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -328.23227814 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.50E-09, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.522E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -328.23227821 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.68E-10, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 4.523E-02 0.000E+00
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0884 0.0884 0.0884 ( 513 PWs) bands (ev):
|
|
|
|
-6.8710 2.7704 4.9344 4.9344 6.0311 8.2274 8.2274 8.6027
|
|
|
|
k = 0.2653 0.2653-0.0884 ( 497 PWs) bands (ev):
|
|
|
|
-5.9741 -0.1967 2.8546 4.3809 6.6871 8.9905 9.1702 10.8045
|
|
|
|
k =-0.2653-0.2653 0.4421 ( 492 PWs) bands (ev):
|
|
|
|
-5.0394 -1.9939 2.7282 3.6133 6.4945 8.7964 9.6923 12.3423
|
|
|
|
k =-0.0884-0.0884 0.2653 ( 498 PWs) bands (ev):
|
|
|
|
-6.4057 1.0321 3.8152 3.9153 7.0740 7.7128 9.7314 10.0297
|
|
|
|
k = 0.4421 0.0884 0.0884 ( 490 PWs) bands (ev):
|
|
|
|
-5.4960 -0.7871 2.5886 3.0288 6.5699 7.8745 10.8817 11.5532
|
|
|
|
k =-0.0884-0.4421 0.6190 ( 494 PWs) bands (ev):
|
|
|
|
-4.0983 -2.6248 1.4043 2.3859 7.5238 9.3461 10.2981 12.1126
|
|
|
|
k = 0.0884-0.2653 0.4421 ( 490 PWs) bands (ev):
|
|
|
|
-5.1561 -1.4560 1.9350 3.2988 7.5561 8.6329 10.1318 11.2687
|
|
|
|
k =-0.6190 0.0884 0.0884 ( 482 PWs) bands (ev):
|
|
|
|
-4.1948 -2.5639 1.9403 2.5545 6.2177 7.2186 12.8435 13.2969
|
|
|
|
k = 0.2653 0.2653 0.2653 ( 492 PWs) bands (ev):
|
|
|
|
-5.6175 -1.2393 4.0644 4.0644 5.3781 9.0228 9.0228 12.4867
|
|
|
|
k =-0.2653-0.2653 0.7958 ( 487 PWs) bands (ev):
|
|
|
|
-4.5920 -2.1807 1.3790 3.3111 6.8406 10.1130 10.8230 11.8296
|
|
|
|
the Fermi energy is 5.1787 ev
|
|
|
|
! total energy = -328.23227822 Ry
|
|
|
|
total all-electron energy = -8395.997037 Ry
|
|
estimated scf accuracy < 4.0E-10 Ry
|
|
smearing contrib. (-TS) = 0.00007212 Ry
|
|
internal energy E=F+TS = -328.23235034 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 4.99454085 Ry
|
|
hartree contribution = 1.20919194 Ry
|
|
xc contribution = -32.27103603 Ry
|
|
ewald contribution = -15.76976196 Ry
|
|
one-center paw contrib. = -286.39528515 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
negative rho (up, down): 4.523E-02 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 1 force = -0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
|
|
negative rho (up, down): 4.523E-02 0.000E+00
|
|
total stress (Ry/bohr**3) (kbar) P= -0.37
|
|
-0.00000253 -0.00000000 0.00000000 -0.37 -0.00 0.00
|
|
0.00000000 -0.00000253 -0.00000000 0.00 -0.37 -0.00
|
|
-0.00000000 -0.00000000 -0.00000253 -0.00 -0.00 -0.37
|
|
|
|
|
|
Writing output data file ./pwscf.save/
|
|
|
|
init_run : 0.16s CPU 0.19s WALL ( 2 calls)
|
|
electrons : 0.80s CPU 0.85s WALL ( 4 calls)
|
|
update_pot : 0.07s CPU 0.08s WALL ( 2 calls)
|
|
forces : 0.06s CPU 0.06s WALL ( 4 calls)
|
|
stress : 0.12s CPU 0.12s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
potinit : 0.04s CPU 0.05s WALL ( 2 calls)
|
|
hinit0 : 0.09s CPU 0.12s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.51s CPU 0.52s WALL ( 18 calls)
|
|
sum_band : 0.05s CPU 0.06s WALL ( 18 calls)
|
|
v_of_rho : 0.02s CPU 0.02s WALL ( 19 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 19 calls)
|
|
PAW_pot : 0.29s CPU 0.35s WALL ( 21 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 480 calls)
|
|
cegterg : 0.49s CPU 0.50s WALL ( 180 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.25s CPU 0.26s WALL ( 554 calls)
|
|
h_psi : 0.17s CPU 0.18s WALL ( 624 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 624 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 424 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 624 calls)
|
|
vloc_psi : 0.15s CPU 0.16s WALL ( 624 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 624 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 1024 calls)
|
|
fft : 0.02s CPU 0.04s WALL ( 314 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
fftw : 0.15s CPU 0.16s WALL ( 9410 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 1.32s CPU 1.47s WALL
|
|
|
|
|
|
This run was terminated on: 13:34:52 2Feb2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|