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- Program PWSCF v.5.3.0 (svn rev. 11974) starts on 9Mar2016 at 13:52:47
- 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 4 processors
- R & G space division: proc/nbgrp/npool/nimage = 4
- 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
- Atomic positions and unit cell read from directory:
- ./scratch/migration.save/
- ============================================================
- | 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 687 345 105 42785 15106 2447
- Max 688 346 106 42790 15127 2450
- 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 4.74 Mb ( 1919, 162)
- NL pseudopotentials 10.28 Mb ( 1919, 351)
- Each V/rho on FFT grid 3.00 Mb ( 98304, 2)
- Each G-vector array 0.33 Mb ( 42789)
- G-vector shells 0.05 Mb ( 6806)
- Largest temporary arrays est. size (Mb) dimensions
- Auxiliary wavefunctions 14.23 Mb ( 1919, 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 12.00 Mb ( 98304, 8)
- The initial density is read from file :
- ./scratch/migration.save/charge-density.dat
- Starting wfc from file
- Calculation restarted from scf iteration # 7
- total cpu time spent up to now is 3.3 secs
- per-process dynamical memory: 44.9 Mb
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