mirror of https://gitlab.com/QEF/q-e.git
566 lines
29 KiB
Plaintext
566 lines
29 KiB
Plaintext
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Program PWSCF v.7.2 starts on 27Apr2023 at 11:59:30
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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 1 processors
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MPI processes distributed on 1 nodes
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2539 MiB available memory on the printing compute node when the environment starts
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Reading input from gth.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) = 4
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Message from routine set_vdw_corr:
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WARNING: unknown vdw correction (vdw_corr): dft-d2. No vdw correction used.
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2175 2175 545 56299 56299 7049
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 10.3290 a.u.
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unit-cell volume = 1645.9647 (a.u.)^3
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number of atoms/cell = 28
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number of atomic types = 3
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number of electrons = 92.00
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number of Kohn-Sham states= 46
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-08
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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= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.329039 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) = ( 0.999999 0.000000 -0.001183 )
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a(2) = ( 0.000000 1.599049 0.000000 )
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a(3) = ( -0.026738 0.000000 0.934101 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000035 0.000000 0.028626 )
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b(2) = ( 0.000000 0.625372 0.000000 )
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b(3) = ( 0.001266 0.000000 1.070584 )
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PseudoPot. # 1 for C read from file:
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../../pseudo/C-q4.gth
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MD5 check sum: 68a687534e4a0555d6c6ea3b9683bb81
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Pseudo is Norm-conserving, Zval = 4.0
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GTH norm-conserving PP, generated by Matthias Krack
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Using radial grid of 1073 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 for O read from file:
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../../pseudo/O-q6.gth
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MD5 check sum: 7424766c37289793e2f1b8ed420d94e1
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Pseudo is Norm-conserving, Zval = 6.0
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GTH norm-conserving PP, generated by Matthias Krack
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Using radial grid of 1095 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 3 for H read from file:
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../../pseudo/H-q1.gth
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MD5 check sum: 060107ab4097541f391efcf28714ebdc
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Pseudo is Norm-conserving, Zval = 1.0
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GTH norm-conserving PP, generated by Matthias Krack
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Using radial grid of 929 points, 0 beta functions with:
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atomic species valence mass pseudopotential
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C 4.00 12.01100 C( 1.00)
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O 6.00 15.99900 O( 1.00)
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H 1.00 1.00800 H( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.9493053 1.3313838 0.8422779 )
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2 H tau( 2) = ( 0.0239485 0.2676599 0.0906531 )
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3 H tau( 3) = ( 0.9626791 1.0672000 0.3752178 )
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4 H tau( 4) = ( 0.0105747 0.5318620 0.5576949 )
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5 H tau( 5) = ( 0.1828064 1.4273608 0.1333543 )
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6 H tau( 6) = ( 0.7904657 0.1717012 0.7995584 )
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7 H tau( 7) = ( 0.1694325 0.9712230 0.6004144 )
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8 H tau( 8) = ( 0.8038212 0.6278390 0.3325166 )
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9 H tau( 9) = ( 0.5338013 1.4142248 0.5535419 )
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10 H tau( 10) = ( 0.4394525 0.1848189 0.3793891 )
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11 H tau( 11) = ( 0.5471751 0.9843407 0.0864818 )
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12 H tau( 12) = ( 0.4260970 0.6147030 0.8464309 )
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13 C tau( 13) = ( 0.0563677 1.4909735 0.9051222 )
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14 C tau( 14) = ( 0.9169043 0.1080702 0.0277905 )
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15 C tau( 15) = ( 0.0697233 0.9075920 0.4380804 )
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16 C tau( 16) = ( 0.9035305 0.6914517 0.4948506 )
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17 C tau( 17) = ( 0.2421380 1.5453654 0.7082833 )
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18 C tau( 18) = ( 0.7311341 0.0536966 0.2246294 )
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19 C tau( 19) = ( 0.2554935 0.8532185 0.2412232 )
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20 C tau( 20) = ( 0.7177603 0.7458435 0.6916895 )
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21 O tau( 21) = ( 0.2340881 0.1297318 0.5752767 )
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22 O tau( 22) = ( 0.7391840 1.4693119 0.3576361 )
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23 O tau( 23) = ( 0.2474619 0.6697900 0.1082349 )
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24 O tau( 24) = ( 0.7258102 0.9292536 0.8246961 )
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25 O tau( 25) = ( 0.4132537 1.3756767 0.6912687 )
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26 O tau( 26) = ( 0.5600001 0.2233670 0.2416440 )
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27 O tau( 27) = ( 0.4266275 1.0228889 0.2242086 )
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28 O tau( 28) = ( 0.5466262 0.5761548 0.7087041 )
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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: 28150 G-vectors FFT dimensions: ( 45, 72, 40)
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Estimated max dynamical RAM per process > 38.57 MB
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Initial potential from superposition of free atoms
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Starting wfcs are random
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total cpu time spent up to now is 0.8 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 = 9.0
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total cpu time spent up to now is 1.4 secs
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total energy = -293.89464498 Ry
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estimated scf accuracy < 144.41268160 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 = 1.00E-02, avg # of iterations = 12.0
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total cpu time spent up to now is 1.9 secs
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total energy = -327.39786676 Ry
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estimated scf accuracy < 91.55916673 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 = 1.00E-02, avg # of iterations = 6.0
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total cpu time spent up to now is 2.4 secs
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total energy = -349.01090949 Ry
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estimated scf accuracy < 10.40148253 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 = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 2.7 secs
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total energy = -349.90001457 Ry
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estimated scf accuracy < 1.07329923 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 = 1.17E-03, avg # of iterations = 3.0
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total cpu time spent up to now is 3.0 secs
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total energy = -350.15362522 Ry
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estimated scf accuracy < 0.08918031 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 = 9.69E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 3.3 secs
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total energy = -350.15914095 Ry
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estimated scf accuracy < 0.02243354 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 = 2.44E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 3.6 secs
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total energy = -350.16504559 Ry
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estimated scf accuracy < 0.00349308 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 = 3.80E-06, avg # of iterations = 5.0
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total cpu time spent up to now is 3.9 secs
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total energy = -350.16587073 Ry
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estimated scf accuracy < 0.00028546 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 = 3.10E-07, avg # of iterations = 4.0
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total cpu time spent up to now is 4.2 secs
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total energy = -350.16590169 Ry
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estimated scf accuracy < 0.00004080 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 = 4.43E-08, avg # of iterations = 5.0
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total cpu time spent up to now is 4.5 secs
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total energy = -350.16591608 Ry
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estimated scf accuracy < 0.00001056 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 = 1.15E-08, avg # of iterations = 4.0
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total cpu time spent up to now is 4.8 secs
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total energy = -350.16591659 Ry
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estimated scf accuracy < 0.00000365 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 = 3.96E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 5.1 secs
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total energy = -350.16591736 Ry
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estimated scf accuracy < 0.00000007 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 = 7.60E-11, avg # of iterations = 5.0
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total cpu time spent up to now is 5.5 secs
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total energy = -350.16591741 Ry
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estimated scf accuracy < 0.00000004 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 = 4.62E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 5.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 3525 PWs) bands (ev):
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-21.4714 -21.3940 -21.0160 -21.0120 -19.1398 -19.0604 -18.7587 -18.7276
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-12.7744 -12.7339 -10.3329 -10.2595 -8.7474 -8.5910 -7.2095 -7.0517
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-6.1586 -6.0716 -5.0154 -4.8844 -4.7659 -4.6247 -4.4956 -4.4537
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-4.2623 -4.2400 -4.1667 -4.1174 -3.0326 -2.9606 -2.1735 -2.0810
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-1.9296 -1.8548 -1.7528 -1.4291 -1.2019 -1.1740 -0.6361 -0.5920
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-0.3014 -0.1609 0.4937 0.5938 0.7303 0.8498
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highest occupied level (ev): 0.8498
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! total energy = -350.16591741 Ry
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estimated scf accuracy < 4.2E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -205.38556781 Ry
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hartree contribution = 138.49770370 Ry
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xc contribution = -90.70897957 Ry
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ewald contribution = -192.56907373 Ry
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convergence has been achieved in 14 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 3 force = -0.00608073 -0.00964517 -0.00175672
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atom 2 type 3 force = 0.00612203 0.00966777 0.00174694
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atom 3 type 3 force = -0.00607802 0.00958519 -0.00171527
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atom 4 type 3 force = 0.00612786 -0.00969174 0.00176939
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atom 5 type 3 force = 0.00352510 -0.00473428 0.01411167
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atom 6 type 3 force = -0.00350392 0.00471339 -0.01408600
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atom 7 type 3 force = 0.00349297 0.00470083 0.01405226
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atom 8 type 3 force = -0.00350929 -0.00472487 -0.01408792
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atom 9 type 3 force = 0.02529587 0.01611278 -0.03803778
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atom 10 type 3 force = -0.02521709 -0.01610123 0.03795484
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atom 11 type 3 force = 0.02527810 -0.01612125 -0.03802795
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atom 12 type 3 force = -0.02534870 0.01613139 0.03809780
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atom 13 type 1 force = -0.00848027 -0.01160169 0.01440067
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atom 14 type 1 force = 0.00841772 0.01165149 -0.01441319
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atom 15 type 1 force = -0.00837018 0.01176784 0.01434484
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atom 16 type 1 force = 0.00836873 -0.01161239 -0.01443828
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atom 17 type 1 force = -0.02222458 -0.00138737 0.02233808
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atom 18 type 1 force = 0.02216515 0.00115998 -0.02221465
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atom 19 type 1 force = -0.02218694 0.00131857 0.02241072
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atom 20 type 1 force = 0.02214536 -0.00147513 -0.02235594
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atom 21 type 2 force = -0.02308425 0.08899540 -0.05358037
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atom 22 type 2 force = 0.02308467 -0.08880073 0.05346960
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atom 23 type 2 force = -0.02313143 -0.08900384 -0.05359203
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atom 24 type 2 force = 0.02310201 0.08904219 0.05361133
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atom 25 type 2 force = 0.02707748 -0.09373077 0.04969827
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atom 26 type 2 force = -0.02709217 0.09370442 -0.04963118
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atom 27 type 2 force = 0.02703067 0.09376925 0.04972220
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atom 28 type 2 force = -0.02692617 -0.09369001 -0.04979135
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The non-local contrib. to forces
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atom 1 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 7 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 8 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 9 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 10 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 11 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 12 type 3 force = 0.00000000 0.00000000 0.00000000
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atom 13 type 1 force = 0.04926710 0.11248956 -0.08976509
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atom 14 type 1 force = -0.04937673 -0.11239765 0.08973952
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atom 15 type 1 force = 0.04940498 -0.11221238 -0.08983396
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atom 16 type 1 force = -0.04946188 0.11249296 0.08969722
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atom 17 type 1 force = 0.34544555 -0.23688687 -0.10087608
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atom 18 type 1 force = -0.34547564 0.23662548 0.10111032
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atom 19 type 1 force = 0.34539371 0.23696544 -0.10083824
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atom 20 type 1 force = -0.34558491 -0.23703452 0.10086352
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atom 21 type 2 force = 0.48127198 -2.31661998 1.30573065
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atom 22 type 2 force = -0.48107396 2.31687853 -1.30571021
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atom 23 type 2 force = 0.48061585 2.31678437 1.30555038
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atom 24 type 2 force = -0.48111472 -2.31655005 -1.30582057
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atom 25 type 2 force = -0.56443029 2.39822839 -1.34013390
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atom 26 type 2 force = 0.56497818 -2.39805196 1.34015382
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atom 27 type 2 force = -0.56484033 -2.39793678 -1.34010735
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atom 28 type 2 force = 0.56471761 2.39812600 1.34018163
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The ionic contribution to forces
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atom 1 type 3 force = -1.06311216 -1.79596307 -0.52254948
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atom 2 type 3 force = 1.06307410 1.79611162 0.52268595
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atom 3 type 3 force = -1.06281684 1.79585157 -0.52254005
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atom 4 type 3 force = 1.06312664 -1.79624057 0.52259428
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atom 5 type 3 force = 0.79933891 -0.84743650 1.69392739
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atom 6 type 3 force = -0.79923787 0.84751044 -1.69378989
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atom 7 type 3 force = 0.79926208 0.84746045 1.69357978
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atom 8 type 3 force = -0.79933217 -0.84742063 -1.69380335
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atom 9 type 3 force = 1.66057033 -0.13667239 -1.47811881
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atom 10 type 3 force = -1.65984590 0.13682551 1.47767691
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atom 11 type 3 force = 1.66038133 0.13674370 -1.47792533
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atom 12 type 3 force = -1.66062269 -0.13660158 1.47845018
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atom 13 type 1 force = -0.87078005 -2.16813465 1.37015546
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atom 14 type 1 force = 0.87059147 2.16789143 -1.37048239
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atom 15 type 1 force = -0.87020870 2.16821563 1.37010360
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atom 16 type 1 force = 0.87052436 -2.16830507 -1.37023070
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atom 17 type 1 force = -2.42609223 -1.11524457 2.45597540
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atom 18 type 1 force = 2.42644044 1.11518005 -2.45483702
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atom 19 type 1 force = -2.42746300 1.11657379 2.45568313
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atom 20 type 1 force = 2.42570685 -1.11633134 -2.45629717
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atom 21 type 2 force = -2.51384142 8.66258021 -4.56514160
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atom 22 type 2 force = 2.51341857 -8.66173072 4.56440044
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atom 23 type 2 force = -2.51337403 -8.66333160 -4.56448482
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atom 24 type 2 force = 2.51393272 8.66280663 4.56534340
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atom 25 type 2 force = 3.58605422 -7.58083602 2.17913320
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atom 26 type 2 force = -3.58657857 7.57998965 -2.17905326
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atom 27 type 2 force = 3.58616500 7.58063880 2.17973912
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atom 28 type 2 force = -3.58528140 -7.58013078 -2.18019439
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The local contribution to forces
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atom 1 type 3 force = 1.05703543 1.78632554 0.52079688
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atom 2 type 3 force = -1.05695507 -1.78645318 -0.52094231
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atom 3 type 3 force = 1.05674117 -1.78627085 0.52082947
|
|
atom 4 type 3 force = -1.05700339 1.78655818 -0.52082744
|
|
atom 5 type 3 force = -0.79582012 0.84270253 -1.67982399
|
|
atom 6 type 3 force = 0.79573962 -0.84280322 1.67971001
|
|
atom 7 type 3 force = -0.79577497 -0.84275835 -1.67953324
|
|
atom 8 type 3 force = 0.79582790 0.84270156 1.67972332
|
|
atom 9 type 3 force = -1.63527601 0.15277923 1.44008468
|
|
atom 10 type 3 force = 1.63462943 -0.15292899 -1.43972272
|
|
atom 11 type 3 force = -1.63510626 -0.15285755 1.43990322
|
|
atom 12 type 3 force = 1.63527585 0.15273465 -1.44035448
|
|
atom 13 type 1 force = 0.81301603 2.04403608 -1.26598207
|
|
atom 14 type 1 force = -0.81277766 -2.04387317 1.26632109
|
|
atom 15 type 1 force = 0.81240719 -2.04422368 -1.26590751
|
|
atom 16 type 1 force = -0.81268547 2.04422496 1.26609337
|
|
atom 17 type 1 force = 2.05841572 1.35070868 -2.33274862
|
|
atom 18 type 1 force = -2.05878369 -1.35067126 2.33150719
|
|
atom 19 type 1 force = 2.05988132 -1.35218855 -2.33242297
|
|
atom 20 type 1 force = -2.05796517 1.35189929 2.33306337
|
|
atom 21 type 2 force = 2.00946374 -6.25698627 3.20583300
|
|
atom 22 type 2 force = -2.00924167 6.25599957 -3.20521388
|
|
atom 23 type 2 force = 2.00961242 6.25753854 3.20532329
|
|
atom 24 type 2 force = -2.00971008 -6.25718282 -3.20591016
|
|
atom 25 type 2 force = -2.99454505 5.08883843 -0.78929161
|
|
atom 26 type 2 force = 2.99450661 -5.08823467 0.78925489
|
|
atom 27 type 2 force = -2.99426245 -5.08886762 -0.78990566
|
|
atom 28 type 2 force = 2.99364293 5.08831722 0.79021107
|
|
The core correction contribution to forces
|
|
atom 1 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 17 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 18 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 19 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 20 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 21 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 22 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 23 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 24 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 25 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 26 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 27 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 28 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 3 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 4 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 6 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 7 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 8 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 9 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 10 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 11 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 12 type 3 force = 0.00000000 0.00000000 0.00000000
|
|
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 17 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 18 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 19 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 20 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 21 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 22 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 23 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 24 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 25 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 26 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 27 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
atom 28 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 3 force = -0.00000381 -0.00000757 -0.00000390
|
|
atom 2 type 3 force = 0.00000319 0.00000940 0.00000353
|
|
atom 3 type 3 force = -0.00000217 0.00000454 -0.00000446
|
|
atom 4 type 3 force = 0.00000480 -0.00000927 0.00000279
|
|
atom 5 type 3 force = 0.00000650 -0.00000025 0.00000851
|
|
atom 6 type 3 force = -0.00000549 0.00000624 -0.00000588
|
|
atom 7 type 3 force = 0.00000604 -0.00000120 0.00000595
|
|
atom 8 type 3 force = -0.00000483 -0.00000573 -0.00000766
|
|
atom 9 type 3 force = 0.00000174 0.00000602 -0.00000342
|
|
atom 10 type 3 force = -0.00000043 0.00000232 0.00000087
|
|
atom 11 type 3 force = 0.00000323 -0.00000733 -0.00000562
|
|
atom 12 type 3 force = -0.00000166 -0.00000161 0.00000233
|
|
atom 13 type 1 force = 0.00001684 0.00000739 -0.00000740
|
|
atom 14 type 1 force = -0.00001917 0.00003094 0.00000882
|
|
atom 15 type 1 force = 0.00002653 -0.00001166 -0.00001706
|
|
atom 16 type 1 force = -0.00000810 -0.00002518 0.00000206
|
|
atom 17 type 1 force = 0.00000657 0.00003547 -0.00001239
|
|
atom 18 type 1 force = -0.00001577 0.00002578 0.00000509
|
|
atom 19 type 1 force = 0.00000122 -0.00003204 -0.00001097
|
|
atom 20 type 1 force = -0.00001121 -0.00000849 0.00001457
|
|
atom 21 type 2 force = 0.00002163 0.00002151 -0.00000219
|
|
atom 22 type 2 force = -0.00001808 0.00005196 -0.00000652
|
|
atom 23 type 2 force = 0.00001453 0.00000491 0.00001935
|
|
atom 24 type 2 force = -0.00000572 -0.00003149 -0.00000111
|
|
atom 25 type 2 force = -0.00000121 0.00003851 -0.00000919
|
|
atom 26 type 2 force = 0.00000180 0.00000147 0.00001360
|
|
atom 27 type 2 force = -0.00003136 -0.00006508 -0.00000367
|
|
atom 28 type 2 force = -0.00000512 -0.00000237 0.00001057
|
|
|
|
Total force = 0.331184 Total SCF correction = 0.000146
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -995.03
|
|
-0.00701236 -0.00000006 -0.00020599 -1031.55 -0.01 -30.30
|
|
-0.00000006 -0.00643450 0.00000026 -0.01 -946.55 0.04
|
|
-0.00020599 0.00000026 -0.00684539 -30.30 0.04 -1006.99
|
|
|
|
|
|
Writing all to output data dir ./pwscf.save/
|
|
|
|
init_run : 0.66s CPU 0.74s WALL ( 1 calls)
|
|
electrons : 4.99s CPU 5.07s WALL ( 1 calls)
|
|
forces : 0.56s CPU 0.56s WALL ( 1 calls)
|
|
stress : 0.29s CPU 0.30s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.08s WALL ( 1 calls)
|
|
potinit : 0.57s CPU 0.58s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.07s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.70s CPU 3.72s WALL ( 14 calls)
|
|
sum_band : 0.46s CPU 0.47s WALL ( 14 calls)
|
|
v_of_rho : 0.75s CPU 0.80s WALL ( 15 calls)
|
|
mix_rho : 0.10s CPU 0.11s WALL ( 14 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 29 calls)
|
|
init_us_2:cp : 0.04s CPU 0.05s WALL ( 29 calls)
|
|
regterg : 3.63s CPU 3.65s WALL ( 14 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.16s CPU 0.17s WALL ( 82 calls)
|
|
h_psi : 2.99s CPU 2.99s WALL ( 83 calls)
|
|
g_psi : 0.02s CPU 0.02s WALL ( 68 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.11s CPU 0.11s WALL ( 83 calls)
|
|
vloc_psi : 2.74s CPU 2.74s WALL ( 83 calls)
|
|
add_vuspsi : 0.11s CPU 0.11s WALL ( 83 calls)
|
|
|
|
General routines
|
|
calbec : 0.12s CPU 0.12s WALL ( 88 calls)
|
|
fft : 0.14s CPU 0.18s WALL ( 126 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 14 calls)
|
|
fftw : 2.60s CPU 2.60s WALL ( 2738 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 6.53s CPU 6.70s WALL
|
|
|
|
|
|
This run was terminated on: 11:59:37 27Apr2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|