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- Program PWSCF v.5.3.0 (svn rev. 11974) starts on 9Mar2016 at 13:32:24
- This program is part of the open-source Quantum ESPRESSO suite
- for quantum simulation of materials; please cite
- "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
- URL http://www.quantum-espresso.org",
- in publications or presentations arising from this work. More details at
- http://www.quantum-espresso.org/quote
- Parallel version (MPI), running on 2 processors
- R & G space division: proc/nbgrp/npool/nimage = 2
- Reading input from test_4.in
- Message from routine read_cards :
- DEPRECATED: no units specified in CELL_PARAMETERS card
- Current dimensions of program PWSCF are:
- Max number of different atomic species (ntypx) = 10
- Max number of k-points (npk) = 40000
- Max angular momentum in pseudopotentials (lmaxx) = 3
- ============================================================
- | pseudopotential report for atomic species: 1 |
- | pseudo potential version 7 3 4 |
- ------------------------------------------------------------
- | Ni (US s-loc) PBE exchange-corr |
- | z = 28. zv( 1) = 10. exfact = 5.00000 |
- | ifpcor = 1 atomic energy = -95.38553 Ry |
- | index orbital occupation energy |
- | 1 320 8.00 -0.65 |
- | 2 400 2.00 -0.41 |
- | 3 410 0.00 -0.09 |
- | rinner = 1.2000 1.2000 1.2000 1.2000 1.2000 |
- | new generation scheme: |
- | nbeta = 3 kkbeta = 677 rcloc = 2.0160 |
- | ibeta l epsilon rcut |
- | 1 1 -0.09 2.23 |
- | 2 2 -0.65 2.00 |
- | 3 2 -0.09 2.00 |
- ============================================================
- Subspace diagonalization in iterative solution of the eigenvalue problem:
- a serial algorithm will be used
- Parallelization info
- --------------------
- sticks: dense smooth PW G-vecs: dense smooth PW
- Min 1374 690 210 85574 30225 4894
- Max 1375 691 211 85579 30236 4897
- Sum 2749 1381 421 171153 60461 9791
- Generating pointlists ...
- new r_m : 0.2012 (alat units) 1.8951 (a.u.) for type 1
- bravais-lattice index = 0
- lattice parameter (alat) = 9.4205 a.u.
- unit-cell volume = 3583.9149 (a.u.)^3
- number of atoms/cell = 27
- number of atomic types = 1
- number of electrons = 270.00
- number of Kohn-Sham states= 162
- kinetic-energy cutoff = 25.0000 Ry
- charge density cutoff = 200.0000 Ry
- convergence threshold = 1.0E-08
- mixing beta = 0.3000
- number of iterations used = 8 local-TF mixing
- Exchange-correlation = PBE ( 1 4 3 4 0 0)
- celldm(1)= 9.420500 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) = ( 1.500000 0.000000 0.000000 )
- a(2) = ( -0.750000 1.299038 0.000000 )
- a(3) = ( 0.000000 0.000000 2.200000 )
- reciprocal axes: (cart. coord. in units 2 pi/alat)
- b(1) = ( 0.666667 0.384900 -0.000000 )
- b(2) = ( 0.000000 0.769800 0.000000 )
- b(3) = ( 0.000000 -0.000000 0.454545 )
- PseudoPot. # 1 for Ni read from file:
- ./pseudopotentials.d/Ni-pbe-us.van
- MD5 check sum: 859fc40f1f5885b56a73711a654a85a5
- Pseudo is Ultrasoft + core correction, Zval = 10.0
- Generated by Vanderbilt code, v. 7.3.4
- Using radial grid of 939 points, 3 beta functions with:
- l(1) = 1
- l(2) = 2
- l(3) = 2
- Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
- 1.200 1.200
- atomic species valence mass pseudopotential
- Ni 10.00 1.00000 Ni( 1.00)
- Starting magnetic structure
- atomic species magnetization
- Ni 0.200
- No symmetry found
- Cartesian axes
- site n. atom positions (alat units)
- 1 Ni tau( 1) = ( 0.2589584 1.8723907 0.4056841 )
- 2 Ni tau( 2) = ( 0.5144608 1.4387819 0.3934803 )
- 3 Ni tau( 3) = ( 0.7595807 1.0050135 0.4096099 )
- 4 Ni tau( 4) = ( 0.5111836 2.3036395 0.4045627 )
- 5 Ni tau( 5) = ( 0.7616277 1.8675336 0.3970069 )
- 6 Ni tau( 6) = ( 1.0173130 1.4355697 0.3963515 )
- 7 Ni tau( 7) = ( 1.2606948 1.8749855 0.4079463 )
- 8 Ni tau( 8) = ( 1.5107144 1.4403157 0.4019552 )
- 9 Ni tau( 9) = ( 1.7601705 1.0062349 0.4034393 )
- 10 Ni tau( 10) = ( 0.2464770 1.5910199 -0.0045796 )
- 11 Ni tau( 11) = ( 0.4985581 1.1558686 -0.0034398 )
- 12 Ni tau( 12) = ( 0.7472512 0.7239680 -0.0011834 )
- 13 Ni tau( 13) = ( 0.4963368 2.0227144 -0.0022787 )
- 14 Ni tau( 14) = ( 0.7492693 1.5889450 -0.0072701 )
- 15 Ni tau( 15) = ( 0.9957425 1.1551964 -0.0046014 )
- 16 Ni tau( 16) = ( 1.2473132 1.5921033 -0.0055117 )
- 17 Ni tau( 17) = ( 1.4959044 1.1571566 -0.0014132 )
- 18 Ni tau( 18) = ( 1.7480827 0.7223701 -0.0023109 )
- 19 Ni tau( 19) = ( 0.5000000 1.7320508 -0.4082483 )
- 20 Ni tau( 20) = ( 0.7500000 1.2990381 -0.4082483 )
- 21 Ni tau( 21) = ( 1.0000000 0.8660254 -0.4082483 )
- 22 Ni tau( 22) = ( -0.2500000 2.1650635 -0.4082483 )
- 23 Ni tau( 23) = ( 1.0000000 1.7320508 -0.4082483 )
- 24 Ni tau( 24) = ( 0.2500000 1.2990381 -0.4082483 )
- 25 Ni tau( 25) = ( 0.7496655 2.1650635 -0.4082483 )
- 26 Ni tau( 26) = ( 1.2496655 1.2990381 -0.4082483 )
- 27 Ni tau( 27) = ( 1.4996655 1.7320508 -0.4082483 )
- number of k points= 4 Methfessel-Paxton smearing, width (Ry)= 0.0300
- cart. coord. in units 2pi/alat
- k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
- k( 2) = ( 0.0000000 -0.3849002 0.0000000), wk = 0.2500000
- k( 3) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.2500000
- k( 4) = ( -0.3333333 -0.5773503 0.0000000), wk = 0.2500000
- Dense grid: 171153 G-vectors FFT dimensions: ( 64, 64, 96)
- Smooth grid: 60461 G-vectors FFT dimensions: ( 45, 45, 72)
- Largest allocated arrays est. size (Mb) dimensions
- Kohn-Sham Wavefunctions 9.46 Mb ( 3825, 162)
- NL pseudopotentials 20.49 Mb ( 3825, 351)
- Each V/rho on FFT grid 6.00 Mb ( 196608, 2)
- Each G-vector array 0.65 Mb ( 85579)
- G-vector shells 0.05 Mb ( 7022)
- Largest temporary arrays est. size (Mb) dimensions
- Auxiliary wavefunctions 28.37 Mb ( 3825, 486)
- Each subspace H/S matrix 3.60 Mb ( 486, 486)
- Each <psi_i|beta_j> matrix 0.87 Mb ( 351, 162)
- Arrays for rho mixing 24.00 Mb ( 196608, 8)
- Initial potential from superposition of free atoms
- starting charge 269.99390, renormalised to 270.00000
- Starting wfc are 243 randomized atomic wfcs
- total cpu time spent up to now is 48.3 secs
- per-process dynamical memory: 149.1 Mb
- Self-consistent Calculation
- iteration # 1 ecut= 25.00 Ry beta=0.30
- Davidson diagonalization with overlap
- ethr = 1.00E-02, avg # of iterations = 2.1
- total cpu time spent up to now is 130.0 secs
- total energy = -2588.45898742 Ry
- Harris-Foulkes estimate = -2588.61106245 Ry
- estimated scf accuracy < 5.43685137 Ry
- total magnetization = 20.05 Bohr mag/cell
- absolute magnetization = 20.74 Bohr mag/cell
- iteration # 2 ecut= 25.00 Ry beta=0.30
- Davidson diagonalization with overlap
- ethr = 2.01E-03, avg # of iterations = 1.0
- total cpu time spent up to now is 205.7 secs
- total energy = -2588.53562444 Ry
- Harris-Foulkes estimate = -2588.63134587 Ry
- estimated scf accuracy < 2.31483695 Ry
- total magnetization = 19.69 Bohr mag/cell
- absolute magnetization = 20.85 Bohr mag/cell
- iteration # 3 ecut= 25.00 Ry beta=0.30
- Davidson diagonalization with overlap
- ethr = 8.57E-04, avg # of iterations = 1.4
- total cpu time spent up to now is 282.7 secs
- total energy = -2588.58383805 Ry
- Harris-Foulkes estimate = -2588.71275732 Ry
- estimated scf accuracy < 3.92496351 Ry
- total magnetization = 19.61 Bohr mag/cell
- absolute magnetization = 21.46 Bohr mag/cell
- iteration # 4 ecut= 25.00 Ry beta=0.30
- Davidson diagonalization with overlap
- ethr = 8.57E-04, avg # of iterations = 1.0
- total cpu time spent up to now is 358.4 secs
- total energy = -2588.58625805 Ry
- Harris-Foulkes estimate = -2588.65821865 Ry
- estimated scf accuracy < 0.78235884 Ry
- total magnetization = 20.07 Bohr mag/cell
- absolute magnetization = 22.31 Bohr mag/cell
- iteration # 5 ecut= 25.00 Ry beta=0.30
- Davidson diagonalization with overlap
- ethr = 2.90E-04, avg # of iterations = 2.2
- total cpu time spent up to now is 438.0 secs
- total energy = -2588.56327075 Ry
- Harris-Foulkes estimate = -2588.62732224 Ry
- estimated scf accuracy < 1.01033067 Ry
- total magnetization = 20.25 Bohr mag/cell
- absolute magnetization = 22.65 Bohr mag/cell
- iteration # 6 ecut= 25.00 Ry beta=0.30
- Davidson diagonalization with overlap
- ethr = 2.90E-04, avg # of iterations = 1.0
- total cpu time spent up to now is 515.0 secs
- total energy = -2588.57915992 Ry
- Harris-Foulkes estimate = -2588.58890861 Ry
- estimated scf accuracy < 0.16819435 Ry
- total magnetization = 20.31 Bohr mag/cell
- absolute magnetization = 22.90 Bohr mag/cell
- Program stopped by user request
- Calculation stopped in scf loop at iteration # 6
- Writing output data file migration.save
- init_run : 47.99s CPU 48.27s WALL ( 1 calls)
- electrons : 465.06s CPU 466.75s WALL ( 1 calls)
- Called by init_run:
- wfcinit : 43.57s CPU 43.73s WALL ( 1 calls)
- potinit : 0.86s CPU 0.88s WALL ( 1 calls)
- Called by electrons:
- c_bands : 389.36s CPU 390.39s WALL ( 6 calls)
- sum_band : 60.54s CPU 60.89s WALL ( 6 calls)
- v_of_rho : 4.54s CPU 4.56s WALL ( 7 calls)
- newd : 10.75s CPU 11.13s WALL ( 7 calls)
- mix_rho : 1.72s CPU 1.72s WALL ( 6 calls)
- Called by c_bands:
- init_us_2 : 0.83s CPU 0.83s WALL ( 104 calls)
- cegterg : 385.34s CPU 386.36s WALL ( 48 calls)
- Called by sum_band:
- sum_band:bec : 0.08s CPU 0.09s WALL ( 48 calls)
- addusdens : 11.90s CPU 12.19s WALL ( 6 calls)
- Called by *egterg:
- h_psi : 206.68s CPU 206.97s WALL ( 126 calls)
- s_psi : 51.37s CPU 51.39s WALL ( 126 calls)
- g_psi : 0.44s CPU 0.44s WALL ( 70 calls)
- cdiaghg : 19.21s CPU 19.21s WALL ( 118 calls)
- Called by h_psi:
- add_vuspsi : 66.65s CPU 66.68s WALL ( 126 calls)
- General routines
- calbec : 94.84s CPU 94.90s WALL ( 174 calls)
- fft : 2.00s CPU 2.01s WALL ( 211 calls)
- ffts : 0.79s CPU 0.79s WALL ( 272 calls)
- fftw : 74.07s CPU 74.23s WALL ( 43320 calls)
- interpolate : 0.37s CPU 0.37s WALL ( 26 calls)
- davcio : 0.00s CPU 0.05s WALL ( 20 calls)
- Parallel routines
- fft_scatter : 11.67s CPU 11.71s WALL ( 43803 calls)
- PWSCF : 8m33.17s CPU 8m35.66s WALL
- This run was terminated on: 13:41: 0 9Mar2016
- =------------------------------------------------------------------------------=
- JOB DONE.
- =------------------------------------------------------------------------------=
- -------------------------------------------------------
- Primary job terminated normally, but 1 process returned
- a non-zero exit code.. Per user-direction, the job has been aborted.
- -------------------------------------------------------
- --------------------------------------------------------------------------
- mpirun detected that one or more processes exited with non-zero status, thus causing
- the job to be terminated. The first process to do so was:
- Process name: [[2128,1],1]
- Exit code: 2
- --------------------------------------------------------------------------
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