mirror of https://gitlab.com/QEF/q-e.git
added tests for variable-cell relaxation; tighter convergence threshold
for some tests to get less shaky results (especially for stress) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4193 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
ba8f4ef5c8
commit
1eb2593ce8
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@ -46,9 +46,11 @@ relax2 Al forces in metals
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bfgs_ndim=3
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wavefunction extrapolation
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md Si verlet algorithm
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vc-relax1 As Variable-cell optimization at P= 0 Pa
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vc-relax2 As Variable-cell optimization at P=500 Pa
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Tests are still missing for:
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forces with core corrections
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old PP formats
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dft: blyp, pw91, lda+U, metaGGA
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calculation: bands, vc-relax, vc-md, neb, metadynamics
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calculation: bands, vc-md, neb, metadynamics
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@ -14,6 +14,7 @@
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0e-8
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/
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ATOMIC_SPECIES
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O 15.99994 O.pbe-rrkjus.UPF
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@ -1,6 +1,6 @@
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Program PWSCF v.3.2cvs starts ...
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Today is 14Aug2007 at 11:39:26
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Today is 30Aug2007 at 17: 7:52
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Parallel version (MPI)
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@ -34,7 +34,7 @@
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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convergence threshold = 1.0E-08
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mixing beta = 0.2500
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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@ -104,7 +104,7 @@
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negative rho (up, down): 0.747E-05 0.000E+00
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 2.34 secs
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total cpu time spent up to now is 2.32 secs
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Self-consistent Calculation
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@ -120,7 +120,7 @@
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negative rho (up, down): 0.581E-05 0.000E+00
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total cpu time spent up to now is 3.27 secs
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total cpu time spent up to now is 3.23 secs
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total energy = -31.37477485 Ry
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Harris-Foulkes estimate = -31.35376248 Ry
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@ -132,7 +132,7 @@
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negative rho (up, down): 0.120E-03 0.000E+00
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total cpu time spent up to now is 3.95 secs
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total cpu time spent up to now is 3.90 secs
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total energy = -31.37481945 Ry
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Harris-Foulkes estimate = -31.37477953 Ry
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@ -144,7 +144,7 @@
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negative rho (up, down): 0.211E-03 0.000E+00
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total cpu time spent up to now is 4.64 secs
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total cpu time spent up to now is 4.58 secs
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total energy = -31.37484030 Ry
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Harris-Foulkes estimate = -31.37482928 Ry
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@ -154,83 +154,119 @@
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Davidson diagonalization with overlap
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ethr = 2.04E-07, avg # of iterations = 1.0
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negative rho (up, down): 0.470E-05 0.000E+00
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negative rho (up, down): 0.120E-03 0.000E+00
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total cpu time spent up to now is 5.26 secs
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total cpu time spent up to now is 5.25 secs
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total energy = -31.37483692 Ry
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Harris-Foulkes estimate = -31.37484103 Ry
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estimated scf accuracy < 0.00000005 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 7.59E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.696E-04 0.000E+00
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total cpu time spent up to now is 5.92 secs
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total energy = -31.37483537 Ry
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Harris-Foulkes estimate = -31.37483698 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.79E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.449E-04 0.000E+00
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total cpu time spent up to now is 6.60 secs
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total energy = -31.37483509 Ry
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Harris-Foulkes estimate = -31.37483537 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 2.79E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.473E-05 0.000E+00
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total cpu time spent up to now is 7.21 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-23.2944 -8.2856 -8.2856 -8.2856 -0.5614 4.3501
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-23.2947 -8.2859 -8.2859 -8.2859 -0.5460 4.3572
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highest occupied, lowest unoccupied level (ev): -8.2856 -0.5614
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highest occupied, lowest unoccupied level (ev): -8.2859 -0.5460
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! total energy = -31.37483326 Ry
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Harris-Foulkes estimate = -31.37484103 Ry
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estimated scf accuracy < 0.00000005 Ry
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! total energy = -31.37483337 Ry
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Harris-Foulkes estimate = -31.37483510 Ry
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estimated scf accuracy < 2.8E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -31.90095614 Ry
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hartree contribution = 17.20616341 Ry
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xc contribution = -6.46576953 Ry
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one-electron contribution = -31.90049145 Ry
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hartree contribution = 17.20555629 Ry
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xc contribution = -6.46562721 Ry
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ewald contribution = -10.21427100 Ry
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convergence has been achieved in 4 iterations
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convergence has been achieved in 7 iterations
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entering subroutine stress ...
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total stress (Ry/bohr**3) (kbar) P= -14.40
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-0.00009790 -0.00000000 -0.00000000 -14.40 -0.00 -0.00
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-0.00000000 -0.00009790 0.00000000 -0.00 -14.40 0.00
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-0.00000000 0.00000000 -0.00009790 -0.00 0.00 -14.40
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total stress (Ry/bohr**3) (kbar) P= -14.43
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-0.00009810 -0.00000000 -0.00000000 -14.43 -0.00 -0.00
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-0.00000000 -0.00009810 0.00000000 -0.00 -14.43 0.00
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-0.00000000 0.00000000 -0.00009810 -0.00 0.00 -14.43
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Writing output data file pwscf.save
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PWSCF : 6.24s CPU time, 7.14s wall time
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PWSCF : 8.19s CPU time, 9.22s wall time
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init_run : 2.13s CPU
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electrons : 2.93s CPU
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init_run : 2.12s CPU
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electrons : 4.90s CPU
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stress : 0.90s CPU
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electrons : 2.93s CPU
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c_bands : 0.23s CPU ( 5 calls, 0.047 s avg)
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sum_band : 0.69s CPU ( 5 calls, 0.138 s avg)
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v_of_rho : 1.68s CPU ( 5 calls, 0.336 s avg)
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v_h : 0.09s CPU ( 5 calls, 0.019 s avg)
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v_xc : 1.58s CPU ( 5 calls, 0.317 s avg)
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newd : 0.43s CPU ( 5 calls, 0.086 s avg)
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mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
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electrons : 4.90s CPU
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c_bands : 0.35s CPU ( 8 calls, 0.044 s avg)
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sum_band : 1.05s CPU ( 8 calls, 0.131 s avg)
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v_of_rho : 2.70s CPU ( 8 calls, 0.338 s avg)
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v_h : 0.15s CPU ( 8 calls, 0.019 s avg)
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v_xc : 2.55s CPU ( 8 calls, 0.319 s avg)
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newd : 0.64s CPU ( 8 calls, 0.080 s avg)
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mix_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
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c_bands : 0.23s CPU ( 5 calls, 0.047 s avg)
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init_us_2 : 0.01s CPU ( 11 calls, 0.001 s avg)
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cegterg : 0.22s CPU ( 5 calls, 0.045 s avg)
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c_bands : 0.35s CPU ( 8 calls, 0.044 s avg)
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init_us_2 : 0.02s CPU ( 17 calls, 0.001 s avg)
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cegterg : 0.34s CPU ( 8 calls, 0.042 s avg)
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sum_band : 0.69s CPU ( 5 calls, 0.138 s avg)
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becsum : 0.00s CPU ( 5 calls, 0.000 s avg)
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addusdens : 0.44s CPU ( 5 calls, 0.088 s avg)
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sum_band : 1.05s CPU ( 8 calls, 0.131 s avg)
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becsum : 0.00s CPU ( 8 calls, 0.000 s avg)
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addusdens : 0.65s CPU ( 8 calls, 0.081 s avg)
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cegterg : 0.22s CPU ( 5 calls, 0.045 s avg)
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h_psi : 0.19s CPU ( 26 calls, 0.007 s avg)
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g_psi : 0.00s CPU ( 20 calls, 0.000 s avg)
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diaghg : 0.01s CPU ( 24 calls, 0.000 s avg)
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update : 0.01s CPU ( 20 calls, 0.000 s avg)
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last : 0.00s CPU ( 5 calls, 0.000 s avg)
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cegterg : 0.34s CPU ( 8 calls, 0.042 s avg)
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h_psi : 0.28s CPU ( 35 calls, 0.008 s avg)
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g_psi : 0.01s CPU ( 26 calls, 0.000 s avg)
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diaghg : 0.01s CPU ( 33 calls, 0.000 s avg)
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update : 0.01s CPU ( 26 calls, 0.000 s avg)
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last : 0.00s CPU ( 8 calls, 0.000 s avg)
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h_psi : 0.19s CPU ( 26 calls, 0.007 s avg)
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init : 0.00s CPU ( 26 calls, 0.000 s avg)
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add_vuspsi : 0.00s CPU ( 26 calls, 0.000 s avg)
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s_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
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h_psi : 0.28s CPU ( 35 calls, 0.008 s avg)
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init : 0.00s CPU ( 35 calls, 0.000 s avg)
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add_vuspsi : 0.01s CPU ( 35 calls, 0.000 s avg)
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s_psi : 0.01s CPU ( 35 calls, 0.000 s avg)
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General routines
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ccalbec : 0.00s CPU ( 5 calls, 0.000 s avg)
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cft3 : 1.10s CPU ( 77 calls, 0.014 s avg)
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cft3s : 0.16s CPU ( 121 calls, 0.001 s avg)
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interpolate : 0.19s CPU ( 10 calls, 0.019 s avg)
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davcio : 0.00s CPU ( 4 calls, 0.001 s avg)
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ccalbec : 0.00s CPU ( 8 calls, 0.000 s avg)
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cft3 : 1.69s CPU ( 119 calls, 0.014 s avg)
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cft3s : 0.25s CPU ( 184 calls, 0.001 s avg)
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interpolate : 0.31s CPU ( 16 calls, 0.019 s avg)
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davcio : 0.01s CPU ( 7 calls, 0.001 s avg)
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Parallel routines
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@ -15,6 +15,7 @@
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/
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&electrons
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mixing_beta=0.25,
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conv_thr=1.0e-8
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/
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ATOMIC_SPECIES
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O 15.99994 O.pbe-rrkjus.UPF
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@ -1,6 +1,6 @@
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Program PWSCF v.3.2cvs starts ...
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Today is 14Aug2007 at 11:39:33
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Today is 30Aug2007 at 17:11:50
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Parallel version (MPI)
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number of Kohn-Sham states= 6
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 200.0000 Ry
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convergence threshold = 1.0E-06
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convergence threshold = 1.0E-08
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mixing beta = 0.2500
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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@ -115,7 +115,7 @@
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negative rho (up, down): 0.373E-05 0.373E-05
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 2.81 secs
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total cpu time spent up to now is 2.79 secs
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Self-consistent Calculation
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negative rho (up, down): 0.338E-05 0.244E-05
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total cpu time spent up to now is 4.45 secs
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total cpu time spent up to now is 4.42 secs
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total energy = -31.42253659 Ry
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Harris-Foulkes estimate = -31.37476876 Ry
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negative rho (up, down): 0.479E-02 0.770E-02
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total cpu time spent up to now is 5.79 secs
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total cpu time spent up to now is 5.74 secs
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total energy = -31.48686990 Ry
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Harris-Foulkes estimate = -31.42287679 Ry
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@ -155,7 +155,7 @@
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negative rho (up, down): 0.360E-02 0.540E-02
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total cpu time spent up to now is 7.16 secs
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total cpu time spent up to now is 7.09 secs
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total energy = -31.49073341 Ry
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Harris-Foulkes estimate = -31.49015813 Ry
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negative rho (up, down): 0.279E-02 0.353E-02
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total cpu time spent up to now is 8.60 secs
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total cpu time spent up to now is 8.51 secs
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total energy = -31.49119061 Ry
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Harris-Foulkes estimate = -31.49083984 Ry
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@ -185,7 +185,7 @@
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negative rho (up, down): 0.198E-02 0.226E-02
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total cpu time spent up to now is 10.03 secs
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total cpu time spent up to now is 9.92 secs
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total energy = -31.49107660 Ry
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Harris-Foulkes estimate = -31.49121504 Ry
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negative rho (up, down): 0.134E-02 0.151E-02
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total cpu time spent up to now is 11.47 secs
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total cpu time spent up to now is 11.35 secs
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total energy = -31.49106163 Ry
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Harris-Foulkes estimate = -31.49108085 Ry
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@ -215,7 +215,7 @@
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negative rho (up, down): 0.897E-03 0.100E-02
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total cpu time spent up to now is 12.95 secs
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total cpu time spent up to now is 12.81 secs
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total energy = -31.49110106 Ry
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Harris-Foulkes estimate = -31.49106234 Ry
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Davidson diagonalization with overlap
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ethr = 1.70E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.112E-04 0.300E-06
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negative rho (up, down): 0.587E-03 0.655E-03
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total cpu time spent up to now is 14.46 secs
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total cpu time spent up to now is 14.28 secs
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total energy = -31.49108380 Ry
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Harris-Foulkes estimate = -31.49110152 Ry
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estimated scf accuracy < 0.00000068 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 9 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.13E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.381E-03 0.428E-03
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total cpu time spent up to now is 15.76 secs
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total energy = -31.49105632 Ry
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Harris-Foulkes estimate = -31.49108390 Ry
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estimated scf accuracy < 0.00000052 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 10 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 8.69E-09, avg # of iterations = 2.0
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negative rho (up, down): 0.233E-03 0.271E-03
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total cpu time spent up to now is 17.27 secs
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total energy = -31.49104104 Ry
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Harris-Foulkes estimate = -31.49105654 Ry
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estimated scf accuracy < 0.00000039 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 11 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 6.58E-09, avg # of iterations = 1.5
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negative rho (up, down): 0.141E-03 0.166E-03
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total cpu time spent up to now is 18.79 secs
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total energy = -31.49104682 Ry
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Harris-Foulkes estimate = -31.49104106 Ry
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estimated scf accuracy < 0.00000024 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 12 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 3.96E-09, avg # of iterations = 2.0
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negative rho (up, down): 0.885E-04 0.991E-04
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total cpu time spent up to now is 20.33 secs
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total energy = -31.49105222 Ry
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Harris-Foulkes estimate = -31.49104688 Ry
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estimated scf accuracy < 0.00000006 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 13 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 9.38E-10, avg # of iterations = 2.0
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negative rho (up, down): 0.575E-04 0.573E-04
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|
||||
total cpu time spent up to now is 21.88 secs
|
||||
|
||||
total energy = -31.49105163 Ry
|
||||
Harris-Foulkes estimate = -31.49105223 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 14 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.20E-10, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 0.390E-04 0.321E-04
|
||||
|
||||
total cpu time spent up to now is 23.44 secs
|
||||
|
||||
total energy = -31.49104860 Ry
|
||||
Harris-Foulkes estimate = -31.49105164 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 15 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.35E-10, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 0.278E-04 0.185E-04
|
||||
|
||||
total cpu time spent up to now is 25.00 secs
|
||||
|
||||
total energy = -31.49104775 Ry
|
||||
Harris-Foulkes estimate = -31.49104860 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 16 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.67E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.206E-04 0.107E-04
|
||||
|
||||
total cpu time spent up to now is 26.58 secs
|
||||
|
||||
total energy = -31.49104743 Ry
|
||||
Harris-Foulkes estimate = -31.49104776 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 17 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.67E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.112E-04 0.307E-06
|
||||
|
||||
total cpu time spent up to now is 28.07 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
@ -239,85 +374,85 @@
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-24.6045 -9.5298 -9.5298 -9.5298 -0.6635 4.2714
|
||||
-24.6095 -9.5350 -9.5350 -9.5350 -0.6454 4.2814
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-21.2247 -6.3550 -6.3550 -6.3550 -0.4500 4.4256
|
||||
-21.2297 -6.3588 -6.3588 -6.3588 -0.4155 4.4481
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -6.3550 -0.6635
|
||||
highest occupied, lowest unoccupied level (ev): -6.3588 -0.6454
|
||||
|
||||
! total energy = -31.49104678 Ry
|
||||
Harris-Foulkes estimate = -31.49110152 Ry
|
||||
estimated scf accuracy < 0.00000068 Ry
|
||||
! total energy = -31.49104735 Ry
|
||||
Harris-Foulkes estimate = -31.49104744 Ry
|
||||
estimated scf accuracy < 2.8E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.96070121 Ry
|
||||
hartree contribution = 17.29386131 Ry
|
||||
xc contribution = -6.60993587 Ry
|
||||
one-electron contribution = -31.96139498 Ry
|
||||
hartree contribution = 17.29477950 Ry
|
||||
xc contribution = -6.61016087 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
convergence has been achieved in 17 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -15.19
|
||||
-0.00010326 -0.00000000 -0.00000000 -15.19 -0.00 -0.00
|
||||
-0.00000000 -0.00010326 -0.00000000 -0.00 -15.19 -0.00
|
||||
-0.00000000 -0.00000000 -0.00010326 -0.00 -0.00 -15.19
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.99
|
||||
-0.00010193 -0.00000000 0.00000000 -14.99 -0.00 0.00
|
||||
-0.00000000 -0.00010193 -0.00000000 -0.00 -14.99 -0.00
|
||||
0.00000000 -0.00000000 -0.00010193 0.00 -0.00 -14.99
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 15.95s CPU time, 18.51s wall time
|
||||
PWSCF : 29.55s CPU time, 33.76s wall time
|
||||
|
||||
init_run : 2.61s CPU
|
||||
electrons : 11.65s CPU
|
||||
stress : 1.39s CPU
|
||||
init_run : 2.60s CPU
|
||||
electrons : 25.28s CPU
|
||||
stress : 1.38s CPU
|
||||
|
||||
|
||||
electrons : 11.65s CPU
|
||||
c_bands : 0.74s CPU ( 8 calls, 0.092 s avg)
|
||||
sum_band : 1.92s CPU ( 8 calls, 0.240 s avg)
|
||||
v_of_rho : 7.57s CPU ( 9 calls, 0.841 s avg)
|
||||
v_h : 0.19s CPU ( 9 calls, 0.021 s avg)
|
||||
v_xc : 7.38s CPU ( 9 calls, 0.820 s avg)
|
||||
newd : 0.99s CPU ( 9 calls, 0.110 s avg)
|
||||
mix_rho : 0.06s CPU ( 8 calls, 0.008 s avg)
|
||||
electrons : 25.28s CPU
|
||||
c_bands : 1.46s CPU ( 17 calls, 0.086 s avg)
|
||||
sum_band : 3.95s CPU ( 17 calls, 0.233 s avg)
|
||||
v_of_rho : 15.93s CPU ( 18 calls, 0.885 s avg)
|
||||
v_h : 0.37s CPU ( 18 calls, 0.021 s avg)
|
||||
v_xc : 15.56s CPU ( 18 calls, 0.864 s avg)
|
||||
newd : 1.87s CPU ( 18 calls, 0.104 s avg)
|
||||
mix_rho : 0.24s CPU ( 17 calls, 0.014 s avg)
|
||||
|
||||
c_bands : 0.74s CPU ( 8 calls, 0.092 s avg)
|
||||
init_us_2 : 0.04s CPU ( 36 calls, 0.001 s avg)
|
||||
cegterg : 0.68s CPU ( 16 calls, 0.042 s avg)
|
||||
c_bands : 1.46s CPU ( 17 calls, 0.086 s avg)
|
||||
init_us_2 : 0.07s CPU ( 72 calls, 0.001 s avg)
|
||||
cegterg : 1.34s CPU ( 34 calls, 0.039 s avg)
|
||||
|
||||
sum_band : 1.92s CPU ( 8 calls, 0.240 s avg)
|
||||
becsum : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
addusdens : 1.10s CPU ( 8 calls, 0.137 s avg)
|
||||
sum_band : 3.95s CPU ( 17 calls, 0.233 s avg)
|
||||
becsum : 0.00s CPU ( 34 calls, 0.000 s avg)
|
||||
addusdens : 2.22s CPU ( 17 calls, 0.131 s avg)
|
||||
|
||||
cegterg : 0.68s CPU ( 16 calls, 0.042 s avg)
|
||||
h_psi : 0.56s CPU ( 63 calls, 0.009 s avg)
|
||||
g_psi : 0.01s CPU ( 45 calls, 0.000 s avg)
|
||||
diaghg : 0.02s CPU ( 61 calls, 0.000 s avg)
|
||||
update : 0.02s CPU ( 45 calls, 0.000 s avg)
|
||||
last : 0.01s CPU ( 16 calls, 0.000 s avg)
|
||||
cegterg : 1.34s CPU ( 34 calls, 0.039 s avg)
|
||||
h_psi : 1.10s CPU ( 114 calls, 0.010 s avg)
|
||||
g_psi : 0.03s CPU ( 78 calls, 0.000 s avg)
|
||||
diaghg : 0.03s CPU ( 112 calls, 0.000 s avg)
|
||||
update : 0.04s CPU ( 78 calls, 0.000 s avg)
|
||||
last : 0.01s CPU ( 34 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 0.56s CPU ( 63 calls, 0.009 s avg)
|
||||
init : 0.00s CPU ( 63 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU ( 63 calls, 0.000 s avg)
|
||||
s_psi : 0.01s CPU ( 63 calls, 0.000 s avg)
|
||||
h_psi : 1.10s CPU ( 114 calls, 0.010 s avg)
|
||||
init : 0.00s CPU ( 114 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.02s CPU ( 114 calls, 0.000 s avg)
|
||||
s_psi : 0.02s CPU ( 114 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.01s CPU ( 16 calls, 0.000 s avg)
|
||||
cft3 : 3.57s CPU ( 248 calls, 0.014 s avg)
|
||||
cft3s : 0.50s CPU ( 372 calls, 0.001 s avg)
|
||||
interpolate : 0.65s CPU ( 34 calls, 0.019 s avg)
|
||||
davcio : 0.05s CPU ( 52 calls, 0.001 s avg)
|
||||
ccalbec : 0.01s CPU ( 34 calls, 0.000 s avg)
|
||||
cft3 : 7.01s CPU ( 491 calls, 0.014 s avg)
|
||||
cft3s : 1.01s CPU ( 738 calls, 0.001 s avg)
|
||||
interpolate : 1.34s CPU ( 70 calls, 0.019 s avg)
|
||||
davcio : 0.09s CPU ( 106 calls, 0.001 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
|
@ -12,6 +12,8 @@
|
|||
# ./check-pw.x.j "some file(s)" checks the specified files
|
||||
# Example:
|
||||
# ./check-pw.x.j atom*.in lsda*
|
||||
# If you want to save a copy in file "logfile":
|
||||
# ./check-pw.x.j atom*.in lsda* | tee logfile
|
||||
#
|
||||
# For 'nscf' case, the data is in file $name.in2, where $name.in is the
|
||||
# data for the scf calculation that must be executed before the nscf one.
|
||||
|
@ -21,6 +23,8 @@
|
|||
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
||||
|
||||
ESPRESSO_ROOT=$HOME/espresso/
|
||||
PARA_PREFIX="mpirun -np 1"
|
||||
PARA_POSTFIX=
|
||||
ESPRESSO_TMPDIR=./tmp/
|
||||
ESPRESSO_PSEUDO=$ESPRESSO_ROOT/pseudo/
|
||||
|
||||
|
@ -47,7 +51,7 @@ do
|
|||
name=`basename $file .in`
|
||||
$ECHO "Checking $name...\c"
|
||||
###
|
||||
mpirun -np 2 $ESPRESSO_ROOT/bin/pw.x < $name.in > $name.out
|
||||
$PARA_PREFIX $ESPRESSO_ROOT/bin/pw.x $PARA_POSTFIX < $name.in > $name.out
|
||||
###
|
||||
if test $? != 0; then
|
||||
$ECHO "FAILED with error condition!"
|
||||
|
@ -107,7 +111,7 @@ do
|
|||
if test -f $name.in$n; then
|
||||
$ECHO "Checking $name, step $n ...\c"
|
||||
###
|
||||
$ESPRESSO_ROOT/bin/pw.x < $name.in$n > $name.out$n
|
||||
$PARA_PREFIX $ESPRESSO_ROOT/bin/pw.x $PARA_POSTFIX < $name.in$n > $name.out$n
|
||||
###
|
||||
if test $? != 0; then
|
||||
$ECHO "FAILED with error condition!"
|
||||
|
|
|
@ -9,6 +9,7 @@
|
|||
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
|
||||
/
|
||||
&electrons
|
||||
conv_thr=1.0e-10
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.69 NiUS.RRKJ3.UPF
|
||||
|
|
217
tests/lsda.ref
217
tests/lsda.ref
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 14Aug2007 at 10:16:56
|
||||
Today is 30Aug2007 at 17:18:34
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -31,7 +31,7 @@
|
|||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 24.0000 Ry
|
||||
charge density cutoff = 288.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
convergence threshold = 1.0E-10
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
@ -122,7 +122,7 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 3.04 secs
|
||||
total cpu time spent up to now is 3.02 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
@ -130,7 +130,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.5
|
||||
|
||||
total cpu time spent up to now is 3.83 secs
|
||||
total cpu time spent up to now is 3.79 secs
|
||||
|
||||
total energy = -85.30576897 Ry
|
||||
Harris-Foulkes estimate = -85.36640406 Ry
|
||||
|
@ -143,7 +143,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.21E-03, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 4.44 secs
|
||||
total cpu time spent up to now is 4.38 secs
|
||||
|
||||
total energy = -85.52441045 Ry
|
||||
Harris-Foulkes estimate = -85.85716366 Ry
|
||||
|
@ -156,7 +156,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.21E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.00 secs
|
||||
total cpu time spent up to now is 4.93 secs
|
||||
|
||||
total energy = -85.70688981 Ry
|
||||
Harris-Foulkes estimate = -85.67489819 Ry
|
||||
|
@ -169,7 +169,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.60E-04, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 5.57 secs
|
||||
total cpu time spent up to now is 5.48 secs
|
||||
|
||||
total energy = -85.72318901 Ry
|
||||
Harris-Foulkes estimate = -85.72299093 Ry
|
||||
|
@ -182,7 +182,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.48E-06, avg # of iterations = 2.4
|
||||
|
||||
total cpu time spent up to now is 6.19 secs
|
||||
total cpu time spent up to now is 6.09 secs
|
||||
|
||||
total energy = -85.72334995 Ry
|
||||
Harris-Foulkes estimate = -85.72327682 Ry
|
||||
|
@ -195,7 +195,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.06E-07, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 6.79 secs
|
||||
total cpu time spent up to now is 6.68 secs
|
||||
|
||||
total energy = -85.72339408 Ry
|
||||
Harris-Foulkes estimate = -85.72337182 Ry
|
||||
|
@ -208,7 +208,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.06E-07, avg # of iterations = 1.3
|
||||
|
||||
total cpu time spent up to now is 7.37 secs
|
||||
total cpu time spent up to now is 7.23 secs
|
||||
|
||||
total energy = -85.72339813 Ry
|
||||
Harris-Foulkes estimate = -85.72339116 Ry
|
||||
|
@ -221,7 +221,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.98E-07, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 7.94 secs
|
||||
total cpu time spent up to now is 7.79 secs
|
||||
|
||||
total energy = -85.72339966 Ry
|
||||
Harris-Foulkes estimate = -85.72339427 Ry
|
||||
|
@ -234,7 +234,46 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.10E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 8.48 secs
|
||||
total cpu time spent up to now is 8.34 secs
|
||||
|
||||
total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
estimated scf accuracy < 6.5E-09 Ry
|
||||
|
||||
total magnetization = 0.73 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.50E-11, avg # of iterations = 2.3
|
||||
|
||||
total cpu time spent up to now is 8.96 secs
|
||||
|
||||
total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
estimated scf accuracy < 3.0E-09 Ry
|
||||
|
||||
total magnetization = 0.73 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.03E-11, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 9.51 secs
|
||||
|
||||
total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
estimated scf accuracy < 6.6E-10 Ry
|
||||
|
||||
total magnetization = 0.73 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.65E-12, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 10.04 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
@ -243,182 +282,182 @@
|
|||
|
||||
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
|
||||
|
||||
6.3750 12.4370 12.7320 12.7320 13.8396 13.8396 37.2306 41.0670
|
||||
6.3750 12.4373 12.7323 12.7323 13.8399 13.8399 37.2307 41.0671
|
||||
43.4115
|
||||
|
||||
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
|
||||
|
||||
9.2055 12.0601 12.6968 13.0393 13.7420 14.7844 28.9043 34.6220
|
||||
41.7708
|
||||
9.2056 12.0604 12.6971 13.0396 13.7423 14.7847 28.9044 34.6221
|
||||
41.7709
|
||||
|
||||
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
|
||||
|
||||
10.3032 12.3167 12.8640 13.0983 14.6700 16.6315 22.1062 35.6777
|
||||
10.3034 12.3170 12.8643 13.0985 14.6703 16.6317 22.1064 35.6778
|
||||
38.1890
|
||||
|
||||
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
|
||||
|
||||
7.9449 11.9808 12.9283 13.0716 13.6674 14.1611 33.2110 38.4340
|
||||
38.7923
|
||||
7.9449 11.9811 12.9286 13.0719 13.6677 14.1614 33.2111 38.4341
|
||||
38.7924
|
||||
|
||||
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
|
||||
|
||||
10.0137 11.3039 12.9381 13.7116 14.5659 14.8878 29.9535 33.4464
|
||||
34.2669
|
||||
10.0138 11.3041 12.9384 13.7119 14.5662 14.8881 29.9536 33.4465
|
||||
34.2670
|
||||
|
||||
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
|
||||
|
||||
11.0402 11.3658 12.4802 13.8996 14.6517 20.4136 23.8799 27.7787
|
||||
30.1428
|
||||
11.0404 11.3661 12.4804 13.8999 14.6521 20.4137 23.8800 27.7788
|
||||
30.1429
|
||||
|
||||
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
|
||||
|
||||
10.6938 11.8158 12.2428 13.4377 14.3020 16.5376 25.7639 31.6194
|
||||
34.9274
|
||||
10.6940 11.8161 12.2431 13.4380 14.3024 16.5378 25.7641 31.6195
|
||||
34.9275
|
||||
|
||||
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
|
||||
|
||||
10.3599 10.8353 13.8882 14.3640 14.7567 17.9867 26.7275 28.0810
|
||||
10.3601 10.8355 13.8885 14.3644 14.7570 17.9868 26.7277 28.0811
|
||||
31.8606
|
||||
|
||||
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
|
||||
|
||||
9.6582 12.6900 12.6900 13.2182 14.4197 14.4197 24.6747 38.8452
|
||||
41.6263
|
||||
9.6583 12.6903 12.6903 13.2183 14.4200 14.4200 24.6748 38.8452
|
||||
41.6264
|
||||
|
||||
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
|
||||
|
||||
11.0755 11.7365 12.4048 13.4400 14.3575 19.0762 22.8044 29.0404
|
||||
36.4041
|
||||
11.0757 11.7367 12.4051 13.4403 14.3578 19.0764 22.8045 29.0405
|
||||
36.4042
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
|
||||
|
||||
6.4365 13.2115 13.5313 13.5313 14.5911 14.5911 37.3665 41.0787
|
||||
6.4364 13.2116 13.5315 13.5315 14.5913 14.5913 37.3665 41.0787
|
||||
43.5295
|
||||
|
||||
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
|
||||
|
||||
9.3441 12.7276 13.4193 13.7985 14.5377 15.5711 29.1564 34.7856
|
||||
9.3441 12.7277 13.4194 13.7986 14.5378 15.5713 29.1564 34.7856
|
||||
41.8195
|
||||
|
||||
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
|
||||
|
||||
10.8025 12.9457 13.6006 13.6526 15.5247 17.0816 22.5345 35.7966
|
||||
10.8026 12.9459 13.6008 13.6527 15.5249 17.0816 22.5346 35.7966
|
||||
38.3366
|
||||
|
||||
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
|
||||
|
||||
8.0204 12.7147 13.6858 13.8686 14.4268 14.9402 33.4085 38.5933
|
||||
8.0203 12.7149 13.6860 13.8687 14.4269 14.9404 33.4085 38.5933
|
||||
38.8734
|
||||
|
||||
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
|
||||
|
||||
10.2529 11.9894 13.5739 14.5146 15.3864 15.5735 30.1593 33.6290
|
||||
34.4025
|
||||
10.2529 11.9895 13.5740 14.5147 15.3865 15.5736 30.1593 33.6290
|
||||
34.4024
|
||||
|
||||
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
|
||||
|
||||
11.5592 11.9927 13.1362 14.6383 15.5433 20.7579 24.1571 28.0298
|
||||
11.5593 11.9928 13.1363 14.6385 15.5435 20.7580 24.1571 28.0298
|
||||
30.3200
|
||||
|
||||
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
|
||||
|
||||
11.0650 12.4040 12.9292 14.1813 15.1344 17.1407 26.0486 31.8050
|
||||
11.0651 12.4041 12.9293 14.1815 15.1346 17.1408 26.0486 31.8050
|
||||
35.0927
|
||||
|
||||
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
|
||||
|
||||
10.8292 11.4956 14.5940 15.1561 15.6352 18.3038 27.0260 28.2535
|
||||
31.9596
|
||||
10.8293 11.4957 14.5941 15.1562 15.6354 18.3038 27.0260 28.2535
|
||||
31.9595
|
||||
|
||||
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
|
||||
|
||||
9.9862 13.4282 13.4282 13.5643 15.2535 15.2535 25.0150 38.8318
|
||||
41.7804
|
||||
9.9862 13.4283 13.4283 13.5643 15.2537 15.2537 25.0151 38.8318
|
||||
41.7803
|
||||
|
||||
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
|
||||
|
||||
11.6416 12.2607 13.0593 14.1778 15.2197 19.4772 23.1585 29.2607
|
||||
36.5525
|
||||
11.6416 12.2608 13.0594 14.1780 15.2198 19.4773 23.1585 29.2607
|
||||
36.5524
|
||||
|
||||
the Fermi energy is 15.3086 ev
|
||||
the Fermi energy is 15.3088 ev
|
||||
|
||||
! total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
estimated scf accuracy < 6.5E-09 Ry
|
||||
estimated scf accuracy < 7.2E-11 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 0.30197260 Ry
|
||||
hartree contribution = 14.33712422 Ry
|
||||
xc contribution = -29.60849133 Ry
|
||||
one-electron contribution = 0.30223634 Ry
|
||||
hartree contribution = 14.33673978 Ry
|
||||
xc contribution = -29.60837153 Ry
|
||||
ewald contribution = -70.75404435 Ry
|
||||
smearing contrib. (-TS) = 0.00003985 Ry
|
||||
smearing contrib. (-TS) = 0.00004075 Ry
|
||||
|
||||
total magnetization = 0.73 Bohr mag/cell
|
||||
absolute magnetization = 0.78 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 9 iterations
|
||||
convergence has been achieved in 12 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -13.62
|
||||
-0.00009256 0.00000000 0.00000000 -13.62 0.00 0.00
|
||||
0.00000000 -0.00009256 0.00000000 0.00 -13.62 0.00
|
||||
0.00000000 0.00000000 -0.00009256 0.00 0.00 -13.62
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.96
|
||||
-0.00010167 0.00000000 -0.00000000 -14.96 0.00 -0.00
|
||||
0.00000000 -0.00010167 0.00000000 0.00 -14.96 0.00
|
||||
-0.00000000 0.00000000 -0.00010167 -0.00 0.00 -14.96
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 9.63s CPU time, 11.08s wall time
|
||||
PWSCF : 11.18s CPU time, 13.17s wall time
|
||||
|
||||
init_run : 2.73s CPU
|
||||
electrons : 5.44s CPU
|
||||
init_run : 2.72s CPU
|
||||
electrons : 7.01s CPU
|
||||
stress : 1.05s CPU
|
||||
|
||||
|
||||
electrons : 5.44s CPU
|
||||
c_bands : 2.49s CPU ( 9 calls, 0.276 s avg)
|
||||
sum_band : 1.65s CPU ( 9 calls, 0.183 s avg)
|
||||
v_of_rho : 0.34s CPU ( 10 calls, 0.034 s avg)
|
||||
v_h : 0.03s CPU ( 10 calls, 0.003 s avg)
|
||||
v_xc : 0.34s CPU ( 11 calls, 0.031 s avg)
|
||||
newd : 0.82s CPU ( 10 calls, 0.082 s avg)
|
||||
mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg)
|
||||
electrons : 7.01s CPU
|
||||
c_bands : 3.26s CPU ( 12 calls, 0.271 s avg)
|
||||
sum_band : 2.10s CPU ( 12 calls, 0.175 s avg)
|
||||
v_of_rho : 0.44s CPU ( 13 calls, 0.034 s avg)
|
||||
v_h : 0.04s CPU ( 13 calls, 0.003 s avg)
|
||||
v_xc : 0.44s CPU ( 14 calls, 0.031 s avg)
|
||||
newd : 0.96s CPU ( 13 calls, 0.074 s avg)
|
||||
mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
|
||||
c_bands : 2.49s CPU ( 9 calls, 0.276 s avg)
|
||||
init_us_2 : 0.10s CPU ( 400 calls, 0.000 s avg)
|
||||
cegterg : 2.27s CPU ( 180 calls, 0.013 s avg)
|
||||
c_bands : 3.26s CPU ( 12 calls, 0.271 s avg)
|
||||
init_us_2 : 0.12s CPU ( 520 calls, 0.000 s avg)
|
||||
cegterg : 2.96s CPU ( 240 calls, 0.012 s avg)
|
||||
|
||||
sum_band : 1.65s CPU ( 9 calls, 0.183 s avg)
|
||||
becsum : 0.01s CPU ( 180 calls, 0.000 s avg)
|
||||
addusdens : 1.00s CPU ( 9 calls, 0.111 s avg)
|
||||
sum_band : 2.10s CPU ( 12 calls, 0.175 s avg)
|
||||
becsum : 0.01s CPU ( 240 calls, 0.000 s avg)
|
||||
addusdens : 1.24s CPU ( 12 calls, 0.103 s avg)
|
||||
|
||||
wfcrot : 0.09s CPU ( 20 calls, 0.005 s avg)
|
||||
cegterg : 2.27s CPU ( 180 calls, 0.013 s avg)
|
||||
h_psi : 1.67s CPU ( 523 calls, 0.003 s avg)
|
||||
g_psi : 0.02s CPU ( 323 calls, 0.000 s avg)
|
||||
overlap : 0.06s CPU ( 323 calls, 0.000 s avg)
|
||||
diaghg : 0.34s CPU ( 503 calls, 0.001 s avg)
|
||||
update : 0.05s CPU ( 323 calls, 0.000 s avg)
|
||||
last : 0.03s CPU ( 180 calls, 0.000 s avg)
|
||||
cegterg : 2.96s CPU ( 240 calls, 0.012 s avg)
|
||||
h_psi : 2.18s CPU ( 669 calls, 0.003 s avg)
|
||||
g_psi : 0.03s CPU ( 409 calls, 0.000 s avg)
|
||||
overlap : 0.08s CPU ( 409 calls, 0.000 s avg)
|
||||
diaghg : 0.42s CPU ( 649 calls, 0.001 s avg)
|
||||
update : 0.07s CPU ( 409 calls, 0.000 s avg)
|
||||
last : 0.04s CPU ( 240 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 1.67s CPU ( 523 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 523 calls, 0.000 s avg)
|
||||
firstfft : 0.60s CPU ( 3826 calls, 0.000 s avg)
|
||||
secondfft : 0.67s CPU ( 3826 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.09s CPU ( 523 calls, 0.000 s avg)
|
||||
s_psi : 0.08s CPU ( 523 calls, 0.000 s avg)
|
||||
h_psi : 2.18s CPU ( 669 calls, 0.003 s avg)
|
||||
init : 0.01s CPU ( 669 calls, 0.000 s avg)
|
||||
firstfft : 0.79s CPU ( 4986 calls, 0.000 s avg)
|
||||
secondfft : 0.87s CPU ( 4986 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.12s CPU ( 669 calls, 0.000 s avg)
|
||||
s_psi : 0.10s CPU ( 669 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.08s CPU ( 723 calls, 0.000 s avg)
|
||||
cft3 : 0.29s CPU ( 131 calls, 0.002 s avg)
|
||||
cft3s : 1.37s CPU ( 9310 calls, 0.000 s avg)
|
||||
interpolate : 0.11s CPU ( 38 calls, 0.003 s avg)
|
||||
davcio : 0.11s CPU ( 580 calls, 0.000 s avg)
|
||||
ccalbec : 0.11s CPU ( 929 calls, 0.000 s avg)
|
||||
cft3 : 0.38s CPU ( 170 calls, 0.002 s avg)
|
||||
cft3s : 1.80s CPU ( 12182 calls, 0.000 s avg)
|
||||
interpolate : 0.15s CPU ( 50 calls, 0.003 s avg)
|
||||
davcio : 0.14s CPU ( 760 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
288
tests/lsda.ref2
288
tests/lsda.ref2
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Aug2007 at 23: 0:33
|
||||
Today is 30Aug2007 at 17:18:48
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -11,7 +11,7 @@
|
|||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Planes per process (thick) : nr3 = 25 npp = 25 ncplane = 625
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
@ -222,14 +222,14 @@
|
|||
|
||||
Starting wfc are 6 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 2.75 secs
|
||||
total cpu time spent up to now is 2.92 secs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.00E-08, avg # of iterations = 12.9
|
||||
|
||||
total cpu time spent up to now is 9.71 secs
|
||||
total cpu time spent up to now is 9.88 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
|
@ -238,494 +238,494 @@
|
|||
|
||||
k =-0.0625 0.0625 0.0625 band energies (ev):
|
||||
|
||||
5.8966 12.5539 12.6366 12.6366 13.8719 13.8719 39.4607 42.3944
|
||||
5.8965 12.5533 12.6360 12.6360 13.8713 13.8713 39.4607 42.3944
|
||||
|
||||
k =-0.1875 0.1875-0.0625 band energies (ev):
|
||||
|
||||
6.7376 12.3360 12.8056 12.8103 13.7106 13.9478 36.2506 39.0852
|
||||
6.7376 12.3354 12.8050 12.8096 13.7099 13.9471 36.2505 39.0852
|
||||
|
||||
k =-0.3125 0.3125-0.1875 band energies (ev):
|
||||
|
||||
8.5378 12.1965 12.8146 12.8915 13.8534 14.2877 29.6363 37.9306
|
||||
8.5377 12.1960 12.8140 12.8908 13.8528 14.2870 29.6361 37.9306
|
||||
|
||||
k =-0.4375 0.4375-0.3125 band energies (ev):
|
||||
|
||||
9.8815 12.6133 12.7176 13.2303 14.3763 15.0104 23.9283 37.4678
|
||||
9.8812 12.6127 12.7170 13.2300 14.3756 15.0098 23.9281 37.4678
|
||||
|
||||
k = 0.4375-0.4375 0.5625 band energies (ev):
|
||||
|
||||
10.0580 12.5261 12.6645 13.8765 14.6593 15.7654 21.6269 37.6735
|
||||
10.0577 12.5255 12.6639 13.8760 14.6586 15.7651 21.6265 37.6735
|
||||
|
||||
k = 0.3125-0.3125 0.4375 band energies (ev):
|
||||
|
||||
9.6056 12.6511 12.6952 12.7922 14.4704 14.4874 25.6532 38.4579
|
||||
9.6053 12.6505 12.6948 12.7916 14.4697 14.4868 25.6530 38.4579
|
||||
|
||||
k = 0.1875-0.1875 0.3125 band energies (ev):
|
||||
|
||||
7.8827 12.1641 12.8664 12.9085 13.7917 14.0790 31.7960 39.5696
|
||||
7.8826 12.1635 12.8658 12.9079 13.7910 14.0783 31.7959 39.5696
|
||||
|
||||
k = 0.0625-0.0625 0.1875 band energies (ev):
|
||||
|
||||
6.3236 12.4088 12.7488 12.7537 13.7322 13.9381 38.2734 40.7964
|
||||
6.3236 12.4082 12.7482 12.7531 13.7315 13.9374 38.2733 40.7964
|
||||
|
||||
k =-0.0625 0.3125 0.0625 band energies (ev):
|
||||
|
||||
7.1426 12.1278 12.9645 12.9817 13.5211 14.0608 36.5786 39.2886
|
||||
7.1425 12.1273 12.9638 12.9811 13.5205 14.0601 36.5785 39.2885
|
||||
|
||||
k =-0.1875 0.4375-0.0625 band energies (ev):
|
||||
|
||||
8.5967 11.8170 12.8295 13.2737 13.7203 14.3783 32.3886 35.2059
|
||||
8.5967 11.8164 12.8289 13.2731 13.7196 14.3776 32.3884 35.2058
|
||||
|
||||
k =-0.3125 0.5625-0.1875 band energies (ev):
|
||||
|
||||
10.1678 11.9583 12.4689 13.1777 14.4235 15.4744 26.2040 34.5940
|
||||
10.1676 11.9579 12.4683 13.1771 14.4228 15.4738 26.2038 34.5939
|
||||
|
||||
k = 0.5625-0.3125 0.6875 band energies (ev):
|
||||
|
||||
10.5586 12.1109 12.8397 13.0350 14.6111 17.6752 21.8398 33.9936
|
||||
10.5582 12.1104 12.8392 13.0343 14.6104 17.6749 21.8395 33.9935
|
||||
|
||||
k = 0.4375-0.1875 0.5625 band energies (ev):
|
||||
|
||||
10.4454 12.2516 12.4435 13.0856 14.2839 16.3214 24.4381 33.0536
|
||||
10.4450 12.2511 12.4430 13.0850 14.2832 16.3209 24.4379 33.0535
|
||||
|
||||
k = 0.3125-0.0625 0.4375 band energies (ev):
|
||||
|
||||
9.2230 11.8854 12.6528 13.2606 13.6449 14.8311 30.2444 33.1913
|
||||
9.2229 11.8849 12.6522 13.2600 13.6442 14.8304 30.2443 33.1912
|
||||
|
||||
k = 0.1875 0.0625 0.3125 band energies (ev):
|
||||
|
||||
7.5289 12.1226 12.8903 12.9928 13.5946 14.1170 34.2318 37.0909
|
||||
7.5289 12.1221 12.8897 12.9922 13.5940 14.1164 34.2317 37.0908
|
||||
|
||||
k =-0.0625 0.5625 0.0625 band energies (ev):
|
||||
|
||||
9.3933 11.3945 13.1204 13.6961 14.0203 14.3982 33.0296 34.7788
|
||||
9.3932 11.3940 13.1199 13.6955 14.0197 14.3975 33.0295 34.7787
|
||||
|
||||
k =-0.1875 0.6875-0.0625 band energies (ev):
|
||||
|
||||
10.3313 11.1807 12.9922 14.0056 14.4825 15.7049 29.3923 31.5316
|
||||
10.3310 11.1801 12.9917 14.0049 14.4818 15.7044 29.3922 31.5314
|
||||
|
||||
k = 0.6875-0.1875 0.8125 band energies (ev):
|
||||
|
||||
10.9015 11.3505 12.6609 13.7769 14.6527 18.9322 23.9786 29.1407
|
||||
10.9010 11.3501 12.6603 13.7762 14.6520 18.9319 23.9784 29.1405
|
||||
|
||||
k = 0.5625-0.0625 0.6875 band energies (ev):
|
||||
|
||||
11.2938 11.6126 12.2004 13.6100 14.3001 19.2545 23.8133 27.7224
|
||||
11.2934 11.6122 12.1999 13.6094 14.2994 19.2541 23.8131 27.7222
|
||||
|
||||
k = 0.4375 0.0625 0.5625 band energies (ev):
|
||||
|
||||
10.7104 11.8989 12.1781 13.4120 13.9370 16.4150 26.7787 29.9853
|
||||
10.7102 11.8984 12.1776 13.4114 13.9364 16.4144 26.7785 29.9852
|
||||
|
||||
k = 0.3125 0.1875 0.4375 band energies (ev):
|
||||
|
||||
9.3700 12.1456 12.6672 12.9721 14.0555 14.6997 27.7752 36.1930
|
||||
9.3699 12.1451 12.6666 12.9714 14.0548 14.6990 27.7750 36.1929
|
||||
|
||||
k =-0.0625 0.8125 0.0625 band energies (ev):
|
||||
|
||||
10.2040 10.8078 14.2467 14.4363 14.7003 16.3341 28.0139 30.5233
|
||||
10.2037 10.8073 14.2461 14.4356 14.6996 16.3339 28.0136 30.5232
|
||||
|
||||
k = 0.8125-0.0625 0.9375 band energies (ev):
|
||||
|
||||
10.3934 10.8289 13.8230 14.4451 14.7728 18.9560 25.7401 27.9364
|
||||
10.3930 10.8284 13.8224 14.4445 14.7721 18.9558 25.7398 27.9363
|
||||
|
||||
k = 0.6875 0.0625 0.8125 band energies (ev):
|
||||
|
||||
10.9071 11.2212 12.8347 13.9985 14.6025 21.0396 23.3335 26.4629
|
||||
10.9066 11.2207 12.8342 13.9978 14.6018 21.0394 23.3333 26.4626
|
||||
|
||||
k = 0.5625 0.1875 0.6875 band energies (ev):
|
||||
|
||||
10.9532 11.8010 12.5007 13.3284 14.4914 18.9493 22.1201 30.6855
|
||||
10.9528 11.8005 12.5002 13.3278 14.4907 18.9491 22.1199 30.6854
|
||||
|
||||
k = 0.4375 0.3125 0.5625 band energies (ev):
|
||||
|
||||
10.1961 12.4190 12.8078 13.1702 14.5624 16.0908 22.6221 36.1510
|
||||
10.1957 12.4184 12.8072 13.1698 14.5617 16.0904 22.6218 36.1510
|
||||
|
||||
k =-0.0625-0.9375 0.0625 band energies (ev):
|
||||
|
||||
10.1737 10.6745 14.5423 14.6192 14.7894 17.9158 25.6244 29.9101
|
||||
10.1733 10.6740 14.5416 14.6185 14.7886 17.9157 25.6241 29.9101
|
||||
|
||||
k =-0.1875-0.8125-0.0625 band energies (ev):
|
||||
|
||||
10.4391 10.9509 13.4838 14.3191 14.6627 17.2965 28.0567 28.6580
|
||||
10.4387 10.9504 13.4833 14.3184 14.6620 17.2962 28.0565 28.6579
|
||||
|
||||
k =-0.3125-0.6875-0.1875 band energies (ev):
|
||||
|
||||
10.7014 11.6359 12.4733 13.4694 14.6210 16.9283 24.9294 32.4592
|
||||
10.7010 11.6355 12.4728 13.4688 14.6203 16.9279 24.9292 32.4590
|
||||
|
||||
k =-0.0625-0.6875 0.0625 band energies (ev):
|
||||
|
||||
10.0702 11.0584 13.6515 14.0991 14.5646 14.8404 31.1726 31.8155
|
||||
10.0699 11.0579 13.6510 14.0984 14.5639 14.8399 31.1724 31.8154
|
||||
|
||||
k =-0.1875-0.5625-0.0625 band energies (ev):
|
||||
|
||||
9.6870 11.4848 12.7369 13.6231 14.1362 14.7849 30.7618 33.4708
|
||||
9.6869 11.4842 12.7363 13.6225 14.1356 14.7843 30.7617 33.4707
|
||||
|
||||
k =-0.0625-0.4375 0.0625 band energies (ev):
|
||||
|
||||
8.2540 11.7699 13.0643 13.3061 13.5549 14.2220 34.7715 36.8992
|
||||
8.2540 11.7693 13.0636 13.3054 13.5543 14.2213 34.7713 36.8992
|
||||
|
||||
k =-0.1875 0.1875 0.1875 band energies (ev):
|
||||
|
||||
7.1329 12.3030 12.8275 12.8275 13.8517 13.8517 33.9229 40.6094
|
||||
7.1329 12.3024 12.8269 12.8269 13.8510 13.8510 33.9228 40.6095
|
||||
|
||||
k =-0.3125 0.3125 0.0625 band energies (ev):
|
||||
|
||||
8.2589 12.0519 12.8200 13.0815 13.5416 14.3908 32.1068 35.0170
|
||||
8.2588 12.0513 12.8194 13.0809 13.5409 14.3901 32.1066 35.0169
|
||||
|
||||
k =-0.4375 0.4375-0.0625 band energies (ev):
|
||||
|
||||
9.9960 11.9263 12.4839 13.2522 13.6793 15.4741 28.3752 31.4298
|
||||
9.9959 11.9258 12.4834 13.2516 13.6786 15.4735 28.3750 31.4296
|
||||
|
||||
k = 0.4375-0.4375 0.8125 band energies (ev):
|
||||
|
||||
10.6961 12.1014 12.5924 13.1186 14.3374 17.4757 23.0393 31.7100
|
||||
10.6957 12.1009 12.5919 13.1180 14.3367 17.4753 23.0390 31.7099
|
||||
|
||||
k = 0.3125-0.3125 0.6875 band energies (ev):
|
||||
|
||||
10.6147 11.9375 12.6338 13.1772 14.6890 17.3093 22.9985 33.1745
|
||||
10.6143 11.9370 12.6333 13.1766 14.6883 17.3089 22.9983 33.1744
|
||||
|
||||
k = 0.1875-0.1875 0.5625 band energies (ev):
|
||||
|
||||
9.8797 11.6367 12.6252 13.3324 14.5505 14.8432 28.3270 35.5379
|
||||
9.8796 11.6362 12.6246 13.3318 14.5498 14.8426 28.3268 35.5378
|
||||
|
||||
k =-0.1875 0.4375 0.1875 band energies (ev):
|
||||
|
||||
8.8794 11.9262 12.7630 13.0765 14.0765 14.3299 29.9301 37.8703
|
||||
8.8793 11.9257 12.7624 13.0759 14.0759 14.3292 29.9300 37.8703
|
||||
|
||||
k =-0.3125 0.5625 0.0625 band energies (ev):
|
||||
|
||||
10.1884 11.6616 12.4008 13.5445 13.9883 15.5162 28.6467 31.6358
|
||||
10.1882 11.6611 12.4002 13.5439 13.9877 15.5156 28.6466 31.6357
|
||||
|
||||
k = 0.5625-0.3125 0.9375 band energies (ev):
|
||||
|
||||
11.1886 11.7212 11.9732 13.6673 14.2694 17.8749 25.4678 28.8799
|
||||
11.1883 11.7207 11.9726 13.6667 14.2687 17.8745 25.4676 28.8798
|
||||
|
||||
k = 0.4375-0.1875 0.8125 band energies (ev):
|
||||
|
||||
11.2051 11.5242 12.2970 13.6059 14.5711 19.9238 22.4858 29.9443
|
||||
11.2046 11.5237 12.2965 13.6053 14.5704 19.9236 22.4856 29.9442
|
||||
|
||||
k = 0.3125-0.0625 0.6875 band energies (ev):
|
||||
|
||||
10.7689 11.4253 12.3807 13.8738 14.3341 16.7229 27.3346 30.3579
|
||||
10.7686 11.4248 12.3802 13.8731 14.3334 16.7224 27.3344 30.3578
|
||||
|
||||
k =-0.1875 0.6875 0.1875 band energies (ev):
|
||||
|
||||
10.4870 11.3355 12.7781 13.6518 14.6954 16.1398 27.0045 31.9923
|
||||
10.4867 11.3350 12.7776 13.6512 14.6947 16.1393 27.0043 31.9922
|
||||
|
||||
k = 0.6875-0.1875 1.0625 band energies (ev):
|
||||
|
||||
10.8350 11.2332 12.6906 14.0892 14.5954 18.5264 26.3563 28.7109
|
||||
10.8346 11.2327 12.6901 14.0885 14.5947 18.5261 26.3561 28.7107
|
||||
|
||||
k = 0.5625-0.0625 0.9375 band energies (ev):
|
||||
|
||||
11.0823 11.5859 12.2107 13.8538 14.7639 22.0762 23.9188 26.6385
|
||||
11.0819 11.5854 12.2102 13.8532 14.7632 22.0760 23.9186 26.6382
|
||||
|
||||
k = 0.4375 0.0625 0.8125 band energies (ev):
|
||||
|
||||
11.2254 11.5951 12.0579 13.8219 14.5700 19.8812 24.4931 28.0797
|
||||
11.2249 11.5946 12.0574 13.8213 14.5693 19.8809 24.4929 28.0795
|
||||
|
||||
k =-0.1875-1.0625 0.1875 band energies (ev):
|
||||
|
||||
10.5829 10.9670 13.4519 14.2520 14.6779 19.7752 25.2257 26.2509
|
||||
10.5824 10.9665 13.4513 14.2514 14.6772 19.7750 25.2256 26.2507
|
||||
|
||||
k =-0.3125-0.9375 0.0625 band energies (ev):
|
||||
|
||||
10.7573 11.1357 12.9705 14.1359 14.7658 20.4270 25.6144 26.3485
|
||||
10.7569 11.1352 12.9700 14.1352 14.7651 20.4268 25.6142 26.3483
|
||||
|
||||
k =-0.1875-0.8125 0.1875 band energies (ev):
|
||||
|
||||
10.6168 11.0918 13.1713 13.9865 14.7341 17.9478 26.0047 28.6121
|
||||
10.6164 11.0913 13.1708 13.9858 14.7334 17.9475 26.0046 28.6119
|
||||
|
||||
k =-0.3125 0.3125 0.3125 band energies (ev):
|
||||
|
||||
9.0274 12.4733 12.7806 12.7806 14.1889 14.1889 27.4762 39.4213
|
||||
9.0273 12.4729 12.7800 12.7800 14.1882 14.1882 27.4760 39.4214
|
||||
|
||||
k =-0.4375 0.4375 0.1875 band energies (ev):
|
||||
|
||||
9.9322 12.3792 12.5467 12.9404 14.0506 15.3246 25.9464 34.4917
|
||||
9.9319 12.3788 12.5461 12.9398 14.0499 15.3240 25.9462 34.4916
|
||||
|
||||
k = 0.4375-0.4375 1.0625 band energies (ev):
|
||||
|
||||
11.0726 11.9464 12.1026 13.4190 14.0588 17.6096 25.1618 28.6714
|
||||
11.0723 11.9459 12.1020 13.4184 14.0581 17.6092 25.1616 28.6712
|
||||
|
||||
k = 0.3125-0.3125 0.9375 band energies (ev):
|
||||
|
||||
11.1141 11.4174 12.5542 13.7812 14.4192 20.8964 22.4724 26.9311
|
||||
11.1136 11.4170 12.5536 13.7805 14.4185 20.8962 22.4722 26.9309
|
||||
|
||||
k =-0.3125 0.5625 0.3125 band energies (ev):
|
||||
|
||||
10.1547 12.3424 12.6952 12.9301 14.6478 15.5822 24.1578 36.4888
|
||||
10.1544 12.3419 12.6947 12.9295 14.6471 15.5817 24.1576 36.4887
|
||||
|
||||
k = 0.5625-0.3125 1.1875 band energies (ev):
|
||||
|
||||
10.8743 11.8553 12.3864 13.3416 14.4967 17.9047 23.2545 31.8882
|
||||
10.8739 11.8548 12.3859 13.3410 14.4960 17.9043 23.2542 31.8880
|
||||
|
||||
k = 0.4375-0.1875 1.0625 band energies (ev):
|
||||
|
||||
11.2671 11.4821 12.2231 13.7800 14.5712 21.3223 22.8501 27.1043
|
||||
11.2667 11.4816 12.2226 13.7793 14.5705 21.3220 22.8499 27.1041
|
||||
|
||||
k =-0.3125-1.1875 0.3125 band energies (ev):
|
||||
|
||||
10.9488 11.5953 12.5803 13.4919 14.5921 19.3825 22.2558 29.7512
|
||||
10.9484 11.5948 12.5798 13.4912 14.5914 19.3822 22.2555 29.7510
|
||||
|
||||
k =-0.4375 0.4375 0.4375 band energies (ev):
|
||||
|
||||
9.9126 12.6214 12.6214 14.3303 14.5924 14.5924 22.4504 38.4562
|
||||
9.9122 12.6207 12.6207 14.3303 14.5917 14.5917 22.4500 38.4563
|
||||
|
||||
k = 0.4375-0.4375 1.3125 band energies (ev):
|
||||
|
||||
10.3270 12.3308 12.8403 13.2136 14.5660 16.9164 21.7304 35.0317
|
||||
10.3266 12.3302 12.8397 13.2132 14.5653 16.9161 21.7300 35.0316
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k =-0.0625 0.0625 0.0625 band energies (ev):
|
||||
|
||||
5.9572 13.3441 13.4336 13.4336 14.6243 14.6243 39.4894 42.4610
|
||||
5.9573 13.3435 13.4330 13.4330 14.6236 14.6236 39.4894 42.4610
|
||||
|
||||
k =-0.1875 0.1875-0.0625 band energies (ev):
|
||||
|
||||
6.8002 13.1009 13.6027 13.6095 14.4535 14.7083 36.4094 39.1848
|
||||
6.8002 13.1003 13.6021 13.6089 14.4529 14.7077 36.4093 39.1848
|
||||
|
||||
k =-0.3125 0.3125-0.1875 band energies (ev):
|
||||
|
||||
8.6464 12.8668 13.5690 13.6587 14.6401 15.0837 29.8794 38.0423
|
||||
8.6464 12.8663 13.5684 13.6581 14.6394 15.0830 29.8793 38.0422
|
||||
|
||||
k =-0.4375 0.4375-0.3125 band energies (ev):
|
||||
|
||||
10.2653 13.3293 13.4515 13.6224 15.2127 15.7442 24.2888 37.5434
|
||||
10.2651 13.3288 13.4510 13.6222 15.2120 15.7436 24.2885 37.5434
|
||||
|
||||
k = 0.4375-0.4375 0.5625 band energies (ev):
|
||||
|
||||
10.5530 13.2326 13.3936 14.3300 15.5125 16.2188 22.1032 37.7003
|
||||
10.5526 13.2321 13.3930 14.3298 15.5118 16.2184 22.1029 37.7004
|
||||
|
||||
k = 0.3125-0.3125 0.4375 band energies (ev):
|
||||
|
||||
9.8798 13.1544 13.4054 13.5385 15.2572 15.3020 25.9650 38.4821
|
||||
9.8797 13.1541 13.4048 13.5379 15.2566 15.3014 25.9648 38.4821
|
||||
|
||||
k = 0.1875-0.1875 0.3125 band energies (ev):
|
||||
|
||||
7.9621 12.8816 13.6371 13.6915 14.5589 14.8613 32.0109 39.6133
|
||||
7.9621 12.8811 13.6365 13.6909 14.5583 14.8607 32.0108 39.6134
|
||||
|
||||
k = 0.0625-0.0625 0.1875 band energies (ev):
|
||||
|
||||
6.3846 13.1869 13.5486 13.5534 14.4755 14.6940 38.3812 40.8510
|
||||
6.3846 13.1864 13.5480 13.5528 14.4749 14.6934 38.3812 40.8511
|
||||
|
||||
k =-0.0625 0.3125 0.0625 band energies (ev):
|
||||
|
||||
7.2066 12.8851 13.7625 13.7873 14.2517 14.8236 36.7390 39.4383
|
||||
7.2067 12.8846 13.7620 13.7867 14.2511 14.8230 36.7389 39.4383
|
||||
|
||||
k =-0.1875 0.4375-0.0625 band energies (ev):
|
||||
|
||||
8.6878 12.5385 13.5590 14.0755 14.4755 15.1684 32.5947 35.3653
|
||||
8.6878 12.5380 13.5584 14.0749 14.4749 15.1678 32.5946 35.3652
|
||||
|
||||
k =-0.3125 0.5625-0.1875 band energies (ev):
|
||||
|
||||
10.4643 12.5390 13.1735 13.9322 15.2392 16.1605 26.4880 34.7477
|
||||
10.4641 12.5386 13.1730 13.9316 15.2386 16.1600 26.4878 34.7476
|
||||
|
||||
k = 0.5625-0.3125 0.6875 band energies (ev):
|
||||
|
||||
11.0868 12.6952 13.4454 13.7703 15.4669 18.0707 22.2730 34.1468
|
||||
11.0864 12.6948 13.4449 13.7697 15.4663 18.0704 22.2727 34.1467
|
||||
|
||||
k = 0.4375-0.1875 0.5625 band energies (ev):
|
||||
|
||||
10.8538 12.8050 13.1049 13.8207 15.1179 16.9313 24.7660 33.2255
|
||||
10.8535 12.8046 13.1044 13.8202 15.1173 16.9308 24.7658 33.2254
|
||||
|
||||
k = 0.3125-0.0625 0.4375 band energies (ev):
|
||||
|
||||
9.3435 12.5865 13.3691 14.0331 14.4232 15.6153 30.4793 33.3688
|
||||
9.3435 12.5860 13.3686 14.0325 14.4226 15.6147 30.4792 33.3687
|
||||
|
||||
k = 0.1875 0.0625 0.3125 band energies (ev):
|
||||
|
||||
7.5977 12.8677 13.6638 13.7987 14.3354 14.8924 34.4205 37.2278
|
||||
7.5977 12.8671 13.6632 13.7981 14.3348 14.8918 34.4204 37.2278
|
||||
|
||||
k =-0.0625 0.5625 0.0625 band energies (ev):
|
||||
|
||||
9.5441 12.1013 13.7532 14.5227 14.7983 15.1850 33.2035 34.9208
|
||||
9.5441 12.1008 13.7527 14.5221 14.7977 15.1843 33.2034 34.9207
|
||||
|
||||
k =-0.1875 0.6875-0.0625 band energies (ev):
|
||||
|
||||
10.6573 11.8589 13.6211 14.8010 15.2921 16.3265 29.5962 31.7302
|
||||
10.6571 11.8584 13.6207 14.8004 15.2915 16.3260 29.5961 31.7301
|
||||
|
||||
k = 0.6875-0.1875 0.8125 band energies (ev):
|
||||
|
||||
11.4312 11.9347 13.3138 14.5333 15.5229 19.3326 24.2610 29.3716
|
||||
11.4308 11.9343 13.3133 14.5327 15.5222 19.3323 24.2608 29.3715
|
||||
|
||||
k = 0.5625-0.0625 0.6875 band energies (ev):
|
||||
|
||||
11.8488 12.1492 12.8609 14.3385 15.1729 19.6693 24.1248 27.9586
|
||||
11.8485 12.1488 12.8604 14.3379 15.1722 19.6690 24.1246 27.9584
|
||||
|
||||
k = 0.4375 0.0625 0.5625 band energies (ev):
|
||||
|
||||
11.0163 12.5403 12.8453 14.1379 14.7782 17.0609 27.0568 30.1887
|
||||
11.0162 12.5398 12.8448 14.1373 14.7775 17.0604 27.0567 30.1886
|
||||
|
||||
k = 0.3125 0.1875 0.4375 band energies (ev):
|
||||
|
||||
9.5448 12.7660 13.3947 13.7289 14.8500 15.4867 28.0429 36.3329
|
||||
9.5448 12.7656 13.3941 13.7283 14.8494 15.4860 28.0428 36.3328
|
||||
|
||||
k =-0.0625 0.8125 0.0625 band energies (ev):
|
||||
|
||||
10.6345 11.4782 14.9836 15.2549 15.5522 16.6756 28.2873 30.6571
|
||||
10.6342 11.4778 14.9831 15.2542 15.5515 16.6754 28.2871 30.6570
|
||||
|
||||
k = 0.8125-0.0625 0.9375 band energies (ev):
|
||||
|
||||
10.8765 11.4879 14.5412 15.2153 15.6761 19.2150 26.0723 28.1077
|
||||
10.8761 11.4875 14.5407 15.2146 15.6754 19.2149 26.0720 28.1076
|
||||
|
||||
k = 0.6875 0.0625 0.8125 band energies (ev):
|
||||
|
||||
11.4455 11.8287 13.5006 14.7442 15.4939 21.3487 23.6079 26.7436
|
||||
11.4451 11.8283 13.5001 14.7436 15.4932 21.3485 23.6077 26.7434
|
||||
|
||||
k = 0.5625 0.1875 0.6875 band energies (ev):
|
||||
|
||||
11.5143 12.3374 13.1473 14.0673 15.3518 19.3236 22.5149 30.8849
|
||||
11.5139 12.3370 13.1468 14.0667 15.3511 19.3233 22.5146 30.8848
|
||||
|
||||
k = 0.4375 0.3125 0.5625 band energies (ev):
|
||||
|
||||
10.6664 13.0794 13.5383 13.6783 15.4073 16.6245 23.0277 36.2594
|
||||
10.6661 13.0789 13.5377 13.6779 15.4066 16.6241 23.0274 36.2594
|
||||
|
||||
k =-0.0625-0.9375 0.0625 band energies (ev):
|
||||
|
||||
10.6459 11.3372 15.3631 15.4064 15.6904 18.0743 25.9706 30.0274
|
||||
10.6455 11.3368 15.3625 15.4057 15.6897 18.0742 25.9703 30.0274
|
||||
|
||||
k =-0.1875-0.8125-0.0625 band energies (ev):
|
||||
|
||||
10.8835 11.6163 14.1501 15.1022 15.5298 17.7097 28.3004 28.8626
|
||||
10.8831 11.6159 14.1497 15.1016 15.5291 17.7093 28.3002 28.8625
|
||||
|
||||
k =-0.3125-0.6875-0.1875 band energies (ev):
|
||||
|
||||
11.1455 12.2089 13.1378 14.2260 15.4694 17.4586 25.2178 32.6434
|
||||
11.1452 12.2085 13.1373 14.2254 15.4687 17.4582 25.2176 32.6432
|
||||
|
||||
k =-0.0625-0.6875 0.0625 band energies (ev):
|
||||
|
||||
10.3805 11.7439 14.2369 14.9330 15.3735 15.4866 31.3708 31.9885
|
||||
10.3803 11.7435 14.2365 14.9323 15.3728 15.4861 31.3707 31.9884
|
||||
|
||||
k =-0.1875-0.5625-0.0625 band energies (ev):
|
||||
|
||||
9.8532 12.1825 13.4146 14.4211 14.8982 15.5559 30.9725 33.6361
|
||||
9.8531 12.1821 13.4141 14.4205 14.8976 15.5552 30.9724 33.6360
|
||||
|
||||
k =-0.0625-0.4375 0.0625 band energies (ev):
|
||||
|
||||
8.3348 12.5018 13.7867 14.1211 14.3297 14.9949 34.9487 37.0541
|
||||
8.3348 12.5013 13.7861 14.1205 14.3291 14.9942 34.9486 37.0540
|
||||
|
||||
k =-0.1875 0.1875 0.1875 band energies (ev):
|
||||
|
||||
7.1996 13.0476 13.6207 13.6207 14.6116 14.6116 34.1114 40.6155
|
||||
7.1996 13.0471 13.6201 13.6201 14.6110 14.6110 34.1113 40.6156
|
||||
|
||||
k =-0.3125 0.3125 0.0625 band energies (ev):
|
||||
|
||||
8.3418 12.7761 13.5675 13.8814 14.2899 15.1808 32.3215 35.1772
|
||||
8.3418 12.7756 13.5669 13.8808 14.2893 15.1802 32.3214 35.1771
|
||||
|
||||
k =-0.4375 0.4375-0.0625 band energies (ev):
|
||||
|
||||
10.1845 12.6010 13.1683 13.9893 14.5019 16.2181 28.6357 31.6224
|
||||
10.1844 12.6005 13.1677 13.9887 14.5013 16.2175 28.6355 31.6223
|
||||
|
||||
k = 0.4375-0.4375 0.8125 band energies (ev):
|
||||
|
||||
11.1954 12.6815 13.1985 13.8539 15.1866 17.9640 23.4080 31.8962
|
||||
11.1951 12.6810 13.1980 13.8533 15.1859 17.9636 23.4077 31.8961
|
||||
|
||||
k = 0.3125-0.3125 0.6875 band energies (ev):
|
||||
|
||||
11.1209 12.4769 13.2881 13.9256 15.5457 17.7724 23.3565 33.3456
|
||||
11.1206 12.4765 13.2876 13.9250 15.5450 17.7720 23.3562 33.3455
|
||||
|
||||
k = 0.1875-0.1875 0.5625 band energies (ev):
|
||||
|
||||
10.0870 12.2948 13.3141 14.1107 15.3766 15.5462 28.5702 35.6809
|
||||
10.0869 12.2944 13.3136 14.1101 15.3759 15.5456 28.5701 35.6808
|
||||
|
||||
k =-0.1875 0.4375 0.1875 band energies (ev):
|
||||
|
||||
8.9943 12.6144 13.4931 13.8546 14.8404 15.1348 30.1645 38.0291
|
||||
8.9943 12.6139 13.4926 13.8540 14.8398 15.1341 30.1644 38.0290
|
||||
|
||||
k =-0.3125 0.5625 0.0625 band energies (ev):
|
||||
|
||||
10.3982 12.3388 13.0895 14.3005 14.7896 16.2376 28.8926 31.8217
|
||||
10.3981 12.3383 13.0890 14.2999 14.7889 16.2370 28.8924 31.8216
|
||||
|
||||
k = 0.5625-0.3125 0.9375 band energies (ev):
|
||||
|
||||
11.6153 12.3391 12.6402 14.3941 15.1332 18.3783 25.7517 29.0910
|
||||
11.6151 12.3386 12.6397 14.3935 15.1325 18.3779 25.7515 29.0908
|
||||
|
||||
k = 0.4375-0.1875 0.8125 band energies (ev):
|
||||
|
||||
11.7813 12.0610 12.9576 14.3434 15.4454 20.2782 22.8353 30.1585
|
||||
11.7809 12.0606 12.9571 14.3428 15.4447 20.2779 22.8350 30.1583
|
||||
|
||||
k = 0.3125-0.0625 0.6875 band energies (ev):
|
||||
|
||||
11.1312 12.0851 13.0308 14.6240 15.1759 17.2968 27.5801 30.5470
|
||||
11.1310 12.0846 13.0303 14.6233 15.1752 17.2963 27.5800 30.5468
|
||||
|
||||
k =-0.1875 0.6875 0.1875 band energies (ev):
|
||||
|
||||
10.8548 11.9749 13.4174 14.4330 15.5414 16.7125 27.2446 32.1904
|
||||
10.8545 11.9745 13.4169 14.4323 15.5407 16.7121 27.2444 32.1903
|
||||
|
||||
k = 0.6875-0.1875 1.0625 band energies (ev):
|
||||
|
||||
11.3056 11.8888 13.3360 14.8363 15.4797 18.9405 26.5940 28.9533
|
||||
11.3052 11.8883 13.3356 14.8357 15.4790 18.9402 26.5939 28.9531
|
||||
|
||||
k = 0.5625-0.0625 0.9375 band energies (ev):
|
||||
|
||||
11.5969 12.2375 12.8684 14.5808 15.6689 22.3714 24.1901 26.9107
|
||||
11.5965 12.2371 12.8680 14.5802 15.6682 22.3712 24.1899 26.9105
|
||||
|
||||
k = 0.4375 0.0625 0.8125 band energies (ev):
|
||||
|
||||
11.7217 12.2387 12.7031 14.5513 15.4591 20.2614 24.7718 28.3024
|
||||
11.7213 12.2383 12.7026 14.5507 15.4585 20.2611 24.7716 28.3023
|
||||
|
||||
k =-0.1875-1.0625 0.1875 band energies (ev):
|
||||
|
||||
11.0868 11.6074 14.1374 15.0183 15.5703 20.0690 25.4819 26.5223
|
||||
11.0865 11.6070 14.1369 15.0177 15.5697 20.0688 25.4817 26.5221
|
||||
|
||||
k =-0.3125-0.9375 0.0625 band energies (ev):
|
||||
|
||||
11.2585 11.7893 13.6435 14.8821 15.6705 20.7228 25.8781 26.6143
|
||||
11.2581 11.7888 13.6430 14.8815 15.6698 20.7227 25.8779 26.6141
|
||||
|
||||
k =-0.1875-0.8125 0.1875 band energies (ev):
|
||||
|
||||
11.0914 11.7293 13.8208 14.7673 15.6002 18.3652 26.2349 28.8578
|
||||
11.0910 11.7289 13.8203 14.7667 15.5996 18.3649 26.2347 28.8577
|
||||
|
||||
k =-0.3125 0.3125 0.3125 band energies (ev):
|
||||
|
||||
9.1975 13.0382 13.5334 13.5334 15.0004 15.0004 27.7539 39.4167
|
||||
9.1975 13.0378 13.5328 13.5328 14.9998 14.9998 27.7537 39.4167
|
||||
|
||||
k =-0.4375 0.4375 0.1875 band energies (ev):
|
||||
|
||||
10.2133 12.9241 13.2555 13.6813 14.8734 16.0601 26.2471 34.6498
|
||||
10.2131 12.9237 13.2550 13.6807 14.8728 16.0595 26.2469 34.6498
|
||||
|
||||
k = 0.4375-0.4375 1.0625 band energies (ev):
|
||||
|
||||
11.5138 12.5200 12.7668 14.1441 14.9174 18.1437 25.4637 28.8913
|
||||
11.5136 12.5196 12.7664 14.1435 14.9167 18.1432 25.4635 28.8911
|
||||
|
||||
k = 0.3125-0.3125 0.9375 band energies (ev):
|
||||
|
||||
11.7266 11.9306 13.2154 14.5202 15.2990 21.2255 22.7954 27.1927
|
||||
11.7261 11.9302 13.2149 14.5196 15.2983 21.2252 22.7951 27.1925
|
||||
|
||||
k =-0.3125 0.5625 0.3125 band energies (ev):
|
||||
|
||||
10.5536 12.9022 13.3348 13.6756 15.4946 16.1940 24.4979 36.5885
|
||||
10.5534 12.9018 13.3343 13.6750 15.4939 16.1935 24.4977 36.5885
|
||||
|
||||
k = 0.5625-0.3125 1.1875 band energies (ev):
|
||||
|
||||
11.3873 12.4033 13.0419 14.0801 15.3510 18.3653 23.5993 32.0711
|
||||
11.3870 12.4028 13.0415 14.0795 15.3503 18.3650 23.5990 32.0710
|
||||
|
||||
k = 0.4375-0.1875 1.0625 band energies (ev):
|
||||
|
||||
11.7990 12.0892 12.8843 14.5094 15.4619 21.6471 23.1576 27.3559
|
||||
11.7986 12.0888 12.8839 14.5088 15.4612 21.6469 23.1574 27.3557
|
||||
|
||||
k =-0.3125-1.1875 0.3125 band energies (ev):
|
||||
|
||||
11.5286 12.1150 13.2407 14.2418 15.4564 19.7429 22.6195 29.9671
|
||||
11.5282 12.1146 13.2402 14.2412 15.4557 19.7427 22.6193 29.9670
|
||||
|
||||
k =-0.4375 0.4375 0.4375 band energies (ev):
|
||||
|
||||
10.3674 13.3508 13.3508 14.4616 15.4402 15.4402 22.8781 38.4365
|
||||
10.3671 13.3502 13.3502 14.4615 15.4395 15.4395 22.8778 38.4366
|
||||
|
||||
k = 0.4375-0.4375 1.3125 band energies (ev):
|
||||
|
||||
10.8380 12.9777 13.5726 13.7460 15.4182 17.3378 22.1862 35.1669
|
||||
10.8376 12.9773 13.5721 13.7457 15.4176 17.3374 22.1859 35.1668
|
||||
|
||||
the Fermi energy is 15.3386 ev
|
||||
the Fermi energy is 15.3379 ev
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 9.93s CPU time, 12.77s wall time
|
||||
PWSCF : 10.18s CPU time, 13.19s wall time
|
||||
|
||||
init_run : 2.44s CPU
|
||||
init_run : 2.62s CPU
|
||||
electrons : 6.96s CPU
|
||||
|
||||
|
||||
|
@ -738,30 +738,30 @@
|
|||
|
||||
c_bands : 6.95s CPU
|
||||
init_us_2 : 0.04s CPU ( 120 calls, 0.000 s avg)
|
||||
cegterg : 6.08s CPU ( 126 calls, 0.048 s avg)
|
||||
cegterg : 6.08s CPU ( 124 calls, 0.049 s avg)
|
||||
|
||||
|
||||
wfcrot : 0.64s CPU ( 120 calls, 0.005 s avg)
|
||||
cegterg : 6.08s CPU ( 126 calls, 0.048 s avg)
|
||||
h_psi : 4.11s CPU ( 1799 calls, 0.002 s avg)
|
||||
g_psi : 0.08s CPU ( 1553 calls, 0.000 s avg)
|
||||
overlap : 0.24s CPU ( 1553 calls, 0.000 s avg)
|
||||
diaghg : 1.51s CPU ( 1673 calls, 0.001 s avg)
|
||||
update : 0.23s CPU ( 1553 calls, 0.000 s avg)
|
||||
last : 0.18s CPU ( 356 calls, 0.000 s avg)
|
||||
cegterg : 6.08s CPU ( 124 calls, 0.049 s avg)
|
||||
h_psi : 4.12s CPU ( 1793 calls, 0.002 s avg)
|
||||
g_psi : 0.08s CPU ( 1549 calls, 0.000 s avg)
|
||||
overlap : 0.24s CPU ( 1549 calls, 0.000 s avg)
|
||||
diaghg : 1.51s CPU ( 1669 calls, 0.001 s avg)
|
||||
update : 0.23s CPU ( 1549 calls, 0.000 s avg)
|
||||
last : 0.18s CPU ( 355 calls, 0.001 s avg)
|
||||
|
||||
h_psi : 4.11s CPU ( 1799 calls, 0.002 s avg)
|
||||
init : 0.01s CPU ( 1799 calls, 0.000 s avg)
|
||||
firstfft : 1.48s CPU ( 8948 calls, 0.000 s avg)
|
||||
secondfft : 1.64s CPU ( 8948 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.22s CPU ( 1799 calls, 0.000 s avg)
|
||||
s_psi : 0.19s CPU ( 1799 calls, 0.000 s avg)
|
||||
h_psi : 4.12s CPU ( 1793 calls, 0.002 s avg)
|
||||
init : 0.01s CPU ( 1793 calls, 0.000 s avg)
|
||||
firstfft : 1.48s CPU ( 8919 calls, 0.000 s avg)
|
||||
secondfft : 1.64s CPU ( 8919 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.22s CPU ( 1793 calls, 0.000 s avg)
|
||||
s_psi : 0.19s CPU ( 1793 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.13s CPU ( 1799 calls, 0.000 s avg)
|
||||
ccalbec : 0.14s CPU ( 1793 calls, 0.000 s avg)
|
||||
cft3 : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
cft3s : 2.83s CPU ( 17898 calls, 0.000 s avg)
|
||||
cft3s : 2.82s CPU ( 17840 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 2 calls, 0.003 s avg)
|
||||
davcio : 0.02s CPU ( 120 calls, 0.000 s avg)
|
||||
davcio : 0.03s CPU ( 120 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
|
@ -8,7 +8,7 @@
|
|||
ecutwfc = 8.0, nosym=.true.
|
||||
/
|
||||
&electrons
|
||||
conv_thr = 1.0d-8
|
||||
conv_thr = 1.0e-8
|
||||
mixing_beta = 0.7
|
||||
/
|
||||
&ions
|
||||
|
|
|
@ -13,6 +13,7 @@
|
|||
/
|
||||
&electrons
|
||||
mixing_beta = 0.2
|
||||
conv_thr=1.0e-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Fe 55.847 Fe.pz-nd-rrkjus.UPF
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 14Aug2007 at 10:21:58
|
||||
Today is 30Aug2007 at 17:26:45
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -33,7 +33,7 @@
|
|||
number of Kohn-Sham states= 16
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.2000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
@ -172,7 +172,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.22 secs
|
||||
total cpu time spent up to now is 6.23 secs
|
||||
|
||||
total energy = -55.67993267 Ry
|
||||
Harris-Foulkes estimate = -55.70225620 Ry
|
||||
|
@ -216,7 +216,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.06 secs
|
||||
total cpu time spent up to now is 10.04 secs
|
||||
|
||||
total energy = -55.69935679 Ry
|
||||
Harris-Foulkes estimate = -55.69891819 Ry
|
||||
|
@ -238,7 +238,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 11.83 secs
|
||||
total cpu time spent up to now is 11.81 secs
|
||||
|
||||
total energy = -55.69964890 Ry
|
||||
Harris-Foulkes estimate = -55.69965796 Ry
|
||||
|
@ -260,7 +260,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 13.82 secs
|
||||
total cpu time spent up to now is 13.81 secs
|
||||
|
||||
total energy = -55.69967564 Ry
|
||||
Harris-Foulkes estimate = -55.69967638 Ry
|
||||
|
@ -282,7 +282,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 15.32 secs
|
||||
total cpu time spent up to now is 15.30 secs
|
||||
|
||||
total energy = -55.69966283 Ry
|
||||
Harris-Foulkes estimate = -55.69967769 Ry
|
||||
|
@ -304,7 +304,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 17.02 secs
|
||||
total cpu time spent up to now is 17.00 secs
|
||||
|
||||
total energy = -55.69968203 Ry
|
||||
Harris-Foulkes estimate = -55.69968283 Ry
|
||||
|
@ -326,7 +326,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 18.60 secs
|
||||
total cpu time spent up to now is 18.59 secs
|
||||
|
||||
total energy = -55.69968314 Ry
|
||||
Harris-Foulkes estimate = -55.69968289 Ry
|
||||
|
@ -341,202 +341,422 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412695
|
||||
magnetization : 3.063198 -0.000000 0.000000
|
||||
magnetization/charge: 0.477677 -0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063198 90.000000 -0.000000
|
||||
charge : 6.412603
|
||||
magnetization : 3.063032 0.000000 -0.000000
|
||||
magnetization/charge: 0.477658 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063032 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 20.12 secs
|
||||
total cpu time spent up to now is 20.13 secs
|
||||
|
||||
total energy = -55.69968367 Ry
|
||||
Harris-Foulkes estimate = -55.69968332 Ry
|
||||
estimated scf accuracy < 0.00000062 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.80E-09, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412610
|
||||
magnetization : 3.062802 0.000000 -0.000000
|
||||
magnetization/charge: 0.477622 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.062802 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 21.62 secs
|
||||
|
||||
total energy = -55.69968392 Ry
|
||||
Harris-Foulkes estimate = -55.69968369 Ry
|
||||
estimated scf accuracy < 0.00000038 Ry
|
||||
|
||||
total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.78E-09, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412620
|
||||
magnetization : 3.062984 0.000000 0.000000
|
||||
magnetization/charge: 0.477649 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.062984 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 23.11 secs
|
||||
|
||||
total energy = -55.69968407 Ry
|
||||
Harris-Foulkes estimate = -55.69968392 Ry
|
||||
estimated scf accuracy < 0.00000024 Ry
|
||||
|
||||
total magnetization = 3.18 0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 13 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.04E-09, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412621
|
||||
magnetization : 3.062954 0.000000 0.000000
|
||||
magnetization/charge: 0.477645 0.000000 0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.062954 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 24.60 secs
|
||||
|
||||
total energy = -55.69968417 Ry
|
||||
Harris-Foulkes estimate = -55.69968407 Ry
|
||||
estimated scf accuracy < 0.00000016 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 14 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.95E-09, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412620
|
||||
magnetization : 3.063011 0.000000 -0.000000
|
||||
magnetization/charge: 0.477653 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063011 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 26.09 secs
|
||||
|
||||
total energy = -55.69968423 Ry
|
||||
Harris-Foulkes estimate = -55.69968417 Ry
|
||||
estimated scf accuracy < 0.00000010 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 15 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.25E-09, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412621
|
||||
magnetization : 3.063030 0.000000 -0.000000
|
||||
magnetization/charge: 0.477656 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063030 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 27.58 secs
|
||||
|
||||
total energy = -55.69968427 Ry
|
||||
Harris-Foulkes estimate = -55.69968423 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 16 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.00E-10, avg # of iterations = 1.2
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412622
|
||||
magnetization : 3.063049 0.000000 -0.000000
|
||||
magnetization/charge: 0.477659 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063049 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 29.08 secs
|
||||
|
||||
total energy = -55.69968429 Ry
|
||||
Harris-Foulkes estimate = -55.69968427 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 17 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.13E-10, avg # of iterations = 1.2
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412623
|
||||
magnetization : 3.063059 0.000000 -0.000000
|
||||
magnetization/charge: 0.477661 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063059 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 30.58 secs
|
||||
|
||||
total energy = -55.69968431 Ry
|
||||
Harris-Foulkes estimate = -55.69968429 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 18 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.29E-10, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412623
|
||||
magnetization : 3.063068 -0.000000 -0.000000
|
||||
magnetization/charge: 0.477662 -0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063068 90.000000 -0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 32.07 secs
|
||||
|
||||
total energy = -55.69968432 Ry
|
||||
Harris-Foulkes estimate = -55.69968431 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 19 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.10E-10, avg # of iterations = 1.0
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412623
|
||||
magnetization : 3.063072 -0.000000 -0.000000
|
||||
magnetization/charge: 0.477663 -0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063072 90.000000 -0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 33.56 secs
|
||||
|
||||
total energy = -55.69968433 Ry
|
||||
Harris-Foulkes estimate = -55.69968432 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
iteration # 20 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.35E-10, avg # of iterations = 1.1
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412624
|
||||
magnetization : 3.063091 0.000000 -0.000000
|
||||
magnetization/charge: 0.477666 0.000000 -0.000000
|
||||
polar coord.: r, theta, phi [deg] : 3.063091 90.000000 0.000000
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 35.02 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev):
|
||||
|
||||
5.6977 6.4708 11.6768 11.6768 11.9036 13.4674 13.4674 14.6633
|
||||
14.6633 14.9248 16.5275 16.5275 38.7458 38.7458 39.4533 39.4533
|
||||
5.6976 6.4709 11.6774 11.6774 11.9042 13.4682 13.4682 14.6639
|
||||
14.6639 14.9254 16.5278 16.5278 38.7457 38.7457 39.4534 39.4535
|
||||
|
||||
k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev):
|
||||
|
||||
6.3626 7.1446 11.5803 11.6584 12.2022 13.1720 13.6064 14.5292
|
||||
14.6014 15.2514 16.1621 16.6999 36.2587 37.2021 37.8446 38.7807
|
||||
6.3625 7.1447 11.5809 11.6589 12.2028 13.1728 13.6072 14.5298
|
||||
14.6020 15.2520 16.1624 16.7002 36.2587 37.2023 37.8445 38.7809
|
||||
|
||||
k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev):
|
||||
|
||||
7.5616 8.3875 11.6158 11.6482 12.6206 12.6632 13.8653 14.4956
|
||||
14.5184 15.5607 15.7127 16.9730 33.8661 35.0493 35.4792 36.6423
|
||||
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
|
||||
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
|
||||
|
||||
k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev):
|
||||
|
||||
8.9394 9.9418 11.4565 11.8356 12.3096 13.1158 14.0824 14.4079
|
||||
14.7047 15.2270 16.2723 17.3562 31.7404 32.7147 33.1539 34.0013
|
||||
8.9395 9.9420 11.4571 11.8361 12.3102 13.1164 14.0828 14.4086
|
||||
14.7053 15.2275 16.2729 17.3566 31.7405 32.7147 33.1541 34.0016
|
||||
|
||||
k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev):
|
||||
|
||||
9.8488 10.8059 11.2895 12.1929 12.5748 13.2441 13.6120 15.0870
|
||||
15.5261 15.8159 16.8404 18.2388 29.6280 30.1011 31.1485 31.4627
|
||||
9.8491 10.8064 11.2897 12.1935 12.5754 13.2444 13.6127 15.0876
|
||||
15.5267 15.8164 16.8411 18.2391 29.6281 30.1012 31.1488 31.4630
|
||||
|
||||
k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev):
|
||||
|
||||
9.9293 10.1056 11.8331 12.4091 12.7221 13.1734 14.0659 15.6747
|
||||
16.2002 17.3603 18.3360 20.1530 27.4632 27.7465 28.9136 29.0790
|
||||
9.9297 10.1061 11.8333 12.4093 12.7227 13.1740 14.0665 15.6753
|
||||
16.2008 17.3610 18.3363 20.1533 27.4633 27.7465 28.9139 29.0794
|
||||
|
||||
k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev):
|
||||
|
||||
9.5650 9.5725 11.6855 11.7773 13.4299 13.8860 14.3754 16.5064
|
||||
17.0638 17.7249 21.5118 22.9164 25.5706 25.8420 26.8444 27.0456
|
||||
9.5655 9.5729 11.6858 11.7775 13.4305 13.8866 14.3760 16.5070
|
||||
17.0644 17.7255 21.5120 22.9167 25.5707 25.8421 26.8447 27.0459
|
||||
|
||||
k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev):
|
||||
|
||||
9.2746 9.2746 11.4412 11.4412 14.0741 14.4148 14.4148 17.3215
|
||||
17.7657 17.7657 24.4157 24.4157 24.8001 25.4999 25.4999 25.8535
|
||||
9.2750 9.2750 11.4414 11.4414 14.0747 14.4154 14.4154 17.3221
|
||||
17.7663 17.7663 24.4157 24.4157 24.8002 25.5001 25.5001 25.8537
|
||||
|
||||
k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev):
|
||||
|
||||
6.9745 7.7798 11.3176 11.5666 12.6772 13.2532 13.5294 14.2173
|
||||
14.4042 15.7696 16.2897 16.6099 33.9647 35.1497 36.7273 37.6009
|
||||
6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5302 14.2179
|
||||
14.4047 15.7703 16.2900 16.6102 33.9647 35.1499 36.7273 37.6011
|
||||
|
||||
k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev):
|
||||
|
||||
8.0238 8.9274 11.1739 11.5490 13.0274 13.2366 13.7495 14.0185
|
||||
14.1905 16.0447 16.3830 16.8484 31.1771 32.5563 34.9137 35.9056
|
||||
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
|
||||
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
|
||||
|
||||
k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev):
|
||||
|
||||
9.1040 10.3058 11.1869 11.5422 12.8516 13.6979 13.7930 14.1427
|
||||
14.4643 15.8359 16.9215 17.3630 28.6265 30.1616 32.6051 33.8027
|
||||
9.1041 10.3060 11.1874 11.5426 12.8523 13.6985 13.7934 14.1433
|
||||
14.4650 15.8363 16.9221 17.3634 28.6266 30.1619 32.6051 33.8029
|
||||
|
||||
k = 0.1875-0.0625 0.0625 ( 148 PWs) bands (ev):
|
||||
|
||||
6.3626 7.1446 11.5803 11.6584 12.2022 13.1720 13.6064 14.5292
|
||||
14.6014 15.2514 16.1621 16.6999 36.2588 37.2021 37.8446 38.7807
|
||||
6.3625 7.1447 11.5809 11.6589 12.2028 13.1728 13.6072 14.5298
|
||||
14.6020 15.2520 16.1624 16.7002 36.2587 37.2023 37.8445 38.7809
|
||||
|
||||
k = 0.3125-0.0625 0.0625 ( 152 PWs) bands (ev):
|
||||
|
||||
7.5616 8.3875 11.6158 11.6482 12.6206 12.6632 13.8653 14.4956
|
||||
14.5184 15.5607 15.7127 16.9730 33.8661 35.0493 35.4792 36.6423
|
||||
7.5615 8.3877 11.6164 11.6487 12.6212 12.6639 13.8660 14.4961
|
||||
14.5190 15.5611 15.7133 16.9734 33.8662 35.0495 35.4792 36.6426
|
||||
|
||||
k = 0.4375-0.0625 0.0625 ( 156 PWs) bands (ev):
|
||||
|
||||
8.9394 9.9418 11.4565 11.8356 12.3096 13.1158 14.0824 14.4079
|
||||
14.7047 15.2270 16.2723 17.3562 31.7404 32.7147 33.1539 34.0013
|
||||
8.9395 9.9420 11.4571 11.8361 12.3102 13.1164 14.0828 14.4086
|
||||
14.7053 15.2275 16.2729 17.3566 31.7405 32.7147 33.1541 34.0016
|
||||
|
||||
k = 0.5625-0.0625 0.0625 ( 148 PWs) bands (ev):
|
||||
|
||||
9.8488 10.8059 11.2895 12.1929 12.5748 13.2441 13.6120 15.0870
|
||||
15.5261 15.8159 16.8404 18.2388 29.6280 30.1011 31.1485 31.4627
|
||||
9.8491 10.8064 11.2897 12.1935 12.5754 13.2444 13.6127 15.0876
|
||||
15.5267 15.8164 16.8411 18.2391 29.6281 30.1012 31.1488 31.4630
|
||||
|
||||
k = 0.6875-0.0625 0.0625 ( 146 PWs) bands (ev):
|
||||
|
||||
9.9293 10.1056 11.8331 12.4090 12.7221 13.1734 14.0658 15.6747
|
||||
16.2002 17.3603 18.3360 20.1530 27.4632 27.7465 28.9136 29.0790
|
||||
9.9297 10.1061 11.8333 12.4093 12.7227 13.1740 14.0665 15.6753
|
||||
16.2008 17.3610 18.3363 20.1533 27.4633 27.7465 28.9139 29.0794
|
||||
|
||||
k = 0.8125-0.0625 0.0625 ( 144 PWs) bands (ev):
|
||||
|
||||
9.5650 9.5725 11.6855 11.7773 13.4299 13.8860 14.3754 16.5064
|
||||
17.0638 17.7249 21.5119 22.9164 25.5706 25.8420 26.8444 27.0456
|
||||
9.5655 9.5729 11.6858 11.7775 13.4305 13.8866 14.3760 16.5070
|
||||
17.0644 17.7255 21.5120 22.9167 25.5707 25.8421 26.8447 27.0459
|
||||
|
||||
k = 0.1875 0.0625-0.1875 ( 151 PWs) bands (ev):
|
||||
|
||||
6.9745 7.7798 11.3175 11.5666 12.6772 13.2532 13.5294 14.2173
|
||||
14.4042 15.7696 16.2897 16.6099 33.9647 35.1497 36.7273 37.6009
|
||||
6.9745 7.7799 11.3181 11.5671 12.6778 13.2539 13.5302 14.2179
|
||||
14.4047 15.7703 16.2900 16.6102 33.9647 35.1499 36.7273 37.6011
|
||||
|
||||
k = 0.1875 0.0625-0.3125 ( 152 PWs) bands (ev):
|
||||
|
||||
8.0238 8.9274 11.1739 11.5491 13.0274 13.2366 13.7495 14.0185
|
||||
14.1906 16.0447 16.3829 16.8484 31.1771 32.5563 34.9137 35.9056
|
||||
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
|
||||
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
|
||||
|
||||
k = 0.3125-0.1875 0.0625 ( 152 PWs) bands (ev):
|
||||
|
||||
8.0238 8.9274 11.1739 11.5491 13.0274 13.2366 13.7495 14.0185
|
||||
14.1905 16.0447 16.3829 16.8484 31.1771 32.5563 34.9137 35.9056
|
||||
8.0238 8.9276 11.1744 11.5496 13.0281 13.2372 13.7503 14.0190
|
||||
14.1910 16.0451 16.3836 16.8487 31.1772 32.5565 34.9136 35.9058
|
||||
|
||||
k = 0.1875 0.0625-0.4375 ( 153 PWs) bands (ev):
|
||||
|
||||
9.1040 10.3058 11.1869 11.5422 12.8516 13.6979 13.7930 14.1427
|
||||
14.4643 15.8359 16.9215 17.3630 28.6265 30.1616 32.6051 33.8027
|
||||
9.1041 10.3060 11.1874 11.5426 12.8523 13.6985 13.7934 14.1433
|
||||
14.4650 15.8363 16.9221 17.3634 28.6266 30.1619 32.6051 33.8029
|
||||
|
||||
k = 0.4375-0.1875 0.0625 ( 153 PWs) bands (ev):
|
||||
|
||||
9.1040 10.3058 11.1869 11.5422 12.8516 13.6979 13.7930 14.1427
|
||||
14.4644 15.8359 16.9215 17.3630 28.6265 30.1616 32.6051 33.8027
|
||||
9.1041 10.3060 11.1874 11.5426 12.8523 13.6985 13.7934 14.1433
|
||||
14.4650 15.8363 16.9221 17.3634 28.6266 30.1619 32.6051 33.8029
|
||||
|
||||
the Fermi energy is 14.6615 ev
|
||||
the Fermi energy is 14.6621 ev
|
||||
|
||||
! total energy = -55.69968430 Ry
|
||||
Harris-Foulkes estimate = -55.69968332 Ry
|
||||
estimated scf accuracy < 0.00000062 Ry
|
||||
! total energy = -55.69968434 Ry
|
||||
Harris-Foulkes estimate = -55.69968433 Ry
|
||||
estimated scf accuracy < 6.9E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 8.92917174 Ry
|
||||
hartree contribution = 6.13389306 Ry
|
||||
xc contribution = -26.12202593 Ry
|
||||
one-electron contribution = 8.92933473 Ry
|
||||
hartree contribution = 6.13359167 Ry
|
||||
xc contribution = -26.12188839 Ry
|
||||
ewald contribution = -44.64461207 Ry
|
||||
smearing contrib. (-TS) = 0.00388890 Ry
|
||||
smearing contrib. (-TS) = 0.00388973 Ry
|
||||
|
||||
total magnetization = 3.18 -0.00 0.00 Bohr mag/cell
|
||||
total magnetization = 3.18 0.00 -0.00 Bohr mag/cell
|
||||
absolute magnetization = 3.18 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 10 iterations
|
||||
convergence has been achieved in 20 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 195.59
|
||||
0.00132954 0.00000000 -0.00000000 195.58 0.00 -0.00
|
||||
0.00000000 0.00132967 0.00000000 0.00 195.60 0.00
|
||||
-0.00000000 0.00000000 0.00132967 -0.00 0.00 195.60
|
||||
total stress (Ry/bohr**3) (kbar) P= 193.29
|
||||
0.00131396 0.00000000 -0.00000000 193.29 0.00 -0.00
|
||||
0.00000000 0.00131396 0.00000000 0.00 193.29 0.00
|
||||
-0.00000000 0.00000000 0.00131396 -0.00 0.00 193.29
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 21.27s CPU time, 25.21s wall time
|
||||
PWSCF : 36.17s CPU time, 43.33s wall time
|
||||
|
||||
init_run : 2.10s CPU
|
||||
electrons : 17.77s CPU
|
||||
electrons : 32.67s CPU
|
||||
stress : 1.04s CPU
|
||||
|
||||
|
||||
electrons : 17.77s CPU
|
||||
c_bands : 12.60s CPU ( 10 calls, 1.260 s avg)
|
||||
sum_band : 3.80s CPU ( 10 calls, 0.380 s avg)
|
||||
v_of_rho : 0.34s CPU ( 11 calls, 0.031 s avg)
|
||||
v_h : 0.02s CPU ( 11 calls, 0.002 s avg)
|
||||
v_xc : 0.35s CPU ( 12 calls, 0.029 s avg)
|
||||
newd : 0.64s CPU ( 11 calls, 0.058 s avg)
|
||||
mix_rho : 0.02s CPU ( 10 calls, 0.002 s avg)
|
||||
electrons : 32.67s CPU
|
||||
c_bands : 22.43s CPU ( 20 calls, 1.121 s avg)
|
||||
sum_band : 7.53s CPU ( 20 calls, 0.376 s avg)
|
||||
v_of_rho : 0.65s CPU ( 21 calls, 0.031 s avg)
|
||||
v_h : 0.04s CPU ( 21 calls, 0.002 s avg)
|
||||
v_xc : 0.64s CPU ( 22 calls, 0.029 s avg)
|
||||
newd : 1.13s CPU ( 21 calls, 0.054 s avg)
|
||||
mix_rho : 0.07s CPU ( 20 calls, 0.003 s avg)
|
||||
|
||||
c_bands : 12.60s CPU ( 10 calls, 1.260 s avg)
|
||||
init_us_2 : 0.13s CPU ( 484 calls, 0.000 s avg)
|
||||
cegterg : 11.97s CPU ( 220 calls, 0.054 s avg)
|
||||
c_bands : 22.43s CPU ( 20 calls, 1.121 s avg)
|
||||
init_us_2 : 0.25s CPU ( 924 calls, 0.000 s avg)
|
||||
cegterg : 21.18s CPU ( 440 calls, 0.048 s avg)
|
||||
|
||||
sum_band : 3.80s CPU ( 10 calls, 0.380 s avg)
|
||||
becsum : 0.06s CPU ( 220 calls, 0.000 s avg)
|
||||
addusdens : 1.08s CPU ( 10 calls, 0.108 s avg)
|
||||
sum_band : 7.53s CPU ( 20 calls, 0.376 s avg)
|
||||
becsum : 0.12s CPU ( 440 calls, 0.000 s avg)
|
||||
addusdens : 2.07s CPU ( 20 calls, 0.104 s avg)
|
||||
|
||||
wfcrot : 0.40s CPU ( 22 calls, 0.018 s avg)
|
||||
cegterg : 11.97s CPU ( 220 calls, 0.054 s avg)
|
||||
h_psi : 8.29s CPU ( 755 calls, 0.011 s avg)
|
||||
g_psi : 0.12s CPU ( 513 calls, 0.000 s avg)
|
||||
overlap : 0.66s CPU ( 513 calls, 0.001 s avg)
|
||||
diaghg : 1.63s CPU ( 733 calls, 0.002 s avg)
|
||||
update : 0.46s CPU ( 513 calls, 0.001 s avg)
|
||||
last : 0.23s CPU ( 220 calls, 0.001 s avg)
|
||||
wfcrot : 0.41s CPU ( 22 calls, 0.019 s avg)
|
||||
cegterg : 21.18s CPU ( 440 calls, 0.048 s avg)
|
||||
h_psi : 15.05s CPU ( 1205 calls, 0.012 s avg)
|
||||
g_psi : 0.21s CPU ( 743 calls, 0.000 s avg)
|
||||
overlap : 1.08s CPU ( 743 calls, 0.001 s avg)
|
||||
diaghg : 2.28s CPU ( 1183 calls, 0.002 s avg)
|
||||
update : 0.73s CPU ( 743 calls, 0.001 s avg)
|
||||
last : 0.43s CPU ( 440 calls, 0.001 s avg)
|
||||
|
||||
h_psi : 8.29s CPU ( 755 calls, 0.011 s avg)
|
||||
init : 0.31s CPU ( 755 calls, 0.000 s avg)
|
||||
firstfft : 3.73s CPU ( 8649 calls, 0.000 s avg)
|
||||
secondfft : 3.00s CPU ( 8649 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.42s CPU ( 755 calls, 0.001 s avg)
|
||||
s_psi : 0.41s CPU ( 755 calls, 0.001 s avg)
|
||||
h_psi : 15.05s CPU ( 1205 calls, 0.012 s avg)
|
||||
init : 0.56s CPU ( 1205 calls, 0.000 s avg)
|
||||
firstfft : 6.78s CPU ( 15699 calls, 0.000 s avg)
|
||||
secondfft : 5.44s CPU ( 15699 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.76s CPU ( 1205 calls, 0.001 s avg)
|
||||
s_psi : 0.74s CPU ( 1205 calls, 0.001 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.42s CPU ( 997 calls, 0.000 s avg)
|
||||
cft3 : 0.41s CPU ( 272 calls, 0.002 s avg)
|
||||
cft3s : 6.19s CPU ( 41720 calls, 0.000 s avg)
|
||||
interpolate : 0.18s CPU ( 84 calls, 0.002 s avg)
|
||||
davcio : 0.50s CPU ( 704 calls, 0.001 s avg)
|
||||
ccalbec : 0.76s CPU ( 1667 calls, 0.000 s avg)
|
||||
cft3 : 0.79s CPU ( 522 calls, 0.002 s avg)
|
||||
cft3s : 11.42s CPU ( 77040 calls, 0.000 s avg)
|
||||
interpolate : 0.35s CPU ( 164 calls, 0.002 s avg)
|
||||
davcio : 0.95s CPU ( 1364 calls, 0.001 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Aug2007 at 23: 9:52
|
||||
Today is 30Aug2007 at 17:27:29
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -11,7 +11,7 @@
|
|||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
@ -116,129 +116,129 @@
|
|||
|
||||
Starting wfc are 12 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.81 secs
|
||||
total cpu time spent up to now is 1.91 secs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 1.25E-08, avg # of iterations = 16.4
|
||||
|
||||
total cpu time spent up to now is 6.68 secs
|
||||
total cpu time spent up to now is 6.87 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.0000 0.0000 0.1667 band energies (ev):
|
||||
|
||||
6.0457 6.8219 11.7345 11.7345 11.9064 13.2014 13.6196 14.7124
|
||||
14.7124 14.9322 16.1893 16.7151 37.3535 38.1243 39.2166 39.2166
|
||||
6.0457 6.8219 11.7339 11.7339 11.9058 13.2008 13.6190 14.7117
|
||||
14.7117 14.9315 16.1885 16.7144 37.3534 38.1243 39.2166 39.2166
|
||||
|
||||
k = 0.0000-0.1667 0.3333 band energies (ev):
|
||||
|
||||
8.0597 8.9642 11.2690 11.6438 12.8909 13.0769 13.8448 14.1398
|
||||
14.2684 15.8747 16.2348 16.9402 31.2371 32.6218 35.7738 36.5906
|
||||
8.0596 8.9642 11.2684 11.6433 12.8903 13.0762 13.8441 14.1392
|
||||
14.2679 15.8740 16.2341 16.9394 31.2370 32.6216 35.7738 36.5906
|
||||
|
||||
k = 0.0000-0.3333 0.5000 band energies (ev):
|
||||
|
||||
9.1492 10.7829 10.9970 12.4589 13.2939 13.5551 14.3815 14.5198
|
||||
15.2105 16.3465 17.5705 17.8989 24.0805 25.9919 33.4202 34.1613
|
||||
9.1488 10.7824 10.9967 12.4584 13.2932 13.5545 14.3812 14.5190
|
||||
15.2101 16.3458 17.5699 17.8981 24.0802 25.9915 33.4202 34.1613
|
||||
|
||||
k =-0.1667 0.1667 0.1667 band energies (ev):
|
||||
|
||||
7.1580 7.9664 11.3219 11.3219 12.9414 13.4073 13.4073 14.1792
|
||||
14.1792 16.0346 16.4709 16.4709 34.7074 34.7074 35.8037 35.8037
|
||||
7.1579 7.9664 11.3213 11.3213 12.9408 13.4067 13.4067 14.1786
|
||||
14.1786 16.0338 16.4701 16.4701 34.7073 34.7073 35.8035 35.8035
|
||||
|
||||
k =-0.1667-0.1667 0.5000 band energies (ev):
|
||||
|
||||
9.7112 10.8533 11.1836 11.5373 12.9085 13.3069 13.8863 14.1542
|
||||
15.6530 15.9344 17.0696 18.3436 27.9461 28.7618 29.5510 30.1082
|
||||
9.7109 10.8528 11.1835 11.5368 12.9078 13.3064 13.8856 14.1537
|
||||
15.6525 15.9337 17.0688 18.3430 27.9459 28.7617 29.5507 30.1080
|
||||
|
||||
k =-0.1667 0.6667-0.3333 band energies (ev):
|
||||
|
||||
9.9376 10.9348 11.3548 12.0845 13.2776 13.4306 13.5789 14.1764
|
||||
16.3464 17.3850 19.2161 21.1695 22.6609 24.6366 27.1614 28.5668
|
||||
9.9372 10.9343 11.3544 12.0842 13.2770 13.4302 13.5784 14.1757
|
||||
16.3457 17.3842 19.2158 21.1691 22.6606 24.6362 27.1612 28.5666
|
||||
|
||||
k =-0.3333 0.3333 0.1667 band energies (ev):
|
||||
|
||||
9.2307 10.5625 10.7153 11.4723 13.4057 13.4389 13.6470 13.7271
|
||||
15.0020 16.5162 16.7777 18.0187 27.5109 29.0810 31.9485 33.0643
|
||||
9.2305 10.5624 10.7148 11.4719 13.4051 13.4383 13.6464 13.7266
|
||||
15.0014 16.5154 16.7769 18.0180 27.5107 29.0807 31.9483 33.0641
|
||||
|
||||
k = 0.5000-0.5000 0.1667 band energies (ev):
|
||||
|
||||
9.3526 10.4646 11.3983 12.8946 13.1396 13.5291 13.7400 14.7334
|
||||
16.6635 16.8997 17.3450 19.6648 22.4938 24.6109 30.8466 31.9171
|
||||
9.3522 10.4640 11.3979 12.8942 13.1390 13.5284 13.7393 14.7332
|
||||
16.6627 16.8989 17.3447 19.6642 22.4935 24.6105 30.8465 31.9171
|
||||
|
||||
k = 0.5000-0.6667 0.3333 band energies (ev):
|
||||
|
||||
10.1177 10.6784 11.3088 12.3544 13.0360 13.4530 13.5860 13.7688
|
||||
16.7329 16.9308 18.7837 21.0990 24.7463 25.9554 26.4678 27.4039
|
||||
10.1172 10.6779 11.3083 12.3540 13.0355 13.4526 13.5853 13.7681
|
||||
16.7321 16.9300 18.7833 21.0985 24.7461 25.9552 26.4675 27.4037
|
||||
|
||||
k = 0.0000 0.0000 0.5000 band energies (ev):
|
||||
|
||||
9.4493 10.5969 11.2680 12.2388 12.2388 13.0680 13.8038 14.9156
|
||||
15.1551 15.1551 16.2437 17.6655 32.4509 32.4509 32.7004 33.8750
|
||||
9.4491 10.5968 11.2675 12.2382 12.2382 13.0673 13.8033 14.9150
|
||||
15.1545 15.1545 16.2430 17.6648 32.4507 32.4507 32.7002 33.8748
|
||||
|
||||
k = 0.0000-0.1667 0.6667 band energies (ev):
|
||||
|
||||
9.9236 10.4681 11.9058 12.2100 12.6601 12.8787 14.3598 15.1264
|
||||
15.8133 17.7109 18.1921 20.0797 25.2053 26.8355 29.4436 30.7571
|
||||
9.9232 10.4677 11.9055 12.2094 12.6596 12.8780 14.3591 15.1258
|
||||
15.8126 17.7101 18.1918 20.0793 25.2051 26.8352 29.4434 30.7569
|
||||
|
||||
k =-0.1667 0.8333-0.1667 band energies (ev):
|
||||
|
||||
9.9262 9.9262 12.0972 12.0973 12.2845 14.0819 14.0819 15.1115
|
||||
17.3077 17.3077 22.9818 22.9818 24.5482 24.5482 24.6956 26.1137
|
||||
9.9258 9.9258 12.0968 12.0968 12.2839 14.0812 14.0812 15.1109
|
||||
17.3070 17.3070 22.9816 22.9816 24.5480 24.5480 24.6954 26.1135
|
||||
|
||||
k = 0.5000-0.5000 0.5000 band energies (ev):
|
||||
|
||||
10.7362 10.7362 10.7362 13.0636 13.0636 13.0637 13.7721 13.7721
|
||||
16.9407 16.9407 23.5809 23.5809 23.5809 25.3548 25.3548 25.3548
|
||||
10.7358 10.7358 10.7358 13.0632 13.0632 13.0632 13.7714 13.7714
|
||||
16.9399 16.9399 23.5806 23.5806 23.5806 25.3544 25.3544 25.3544
|
||||
|
||||
k = 0.0000 0.0000 0.8333 band energies (ev):
|
||||
|
||||
9.4282 9.4292 11.5486 11.6346 13.9824 13.9824 14.2888 17.1877
|
||||
17.1877 17.6406 21.8297 23.1235 25.9462 25.9462 27.0512 27.0512
|
||||
9.4278 9.4288 11.5482 11.6341 13.9817 13.9817 14.2880 17.1869
|
||||
17.1869 17.6398 21.8296 23.1233 25.9461 25.9461 27.0511 27.0511
|
||||
|
||||
the Fermi energy is 14.7522 ev
|
||||
the Fermi energy is 14.7516 ev
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 6.76s CPU time, 7.84s wall time
|
||||
PWSCF : 6.95s CPU time, 8.31s wall time
|
||||
|
||||
init_run : 1.55s CPU
|
||||
electrons : 4.87s CPU
|
||||
init_run : 1.65s CPU
|
||||
electrons : 4.97s CPU
|
||||
|
||||
|
||||
electrons : 4.87s CPU
|
||||
c_bands : 4.87s CPU
|
||||
electrons : 4.97s CPU
|
||||
c_bands : 4.96s CPU
|
||||
v_of_rho : 0.03s CPU
|
||||
v_h : 0.00s CPU
|
||||
v_xc : 0.03s CPU
|
||||
newd : 0.05s CPU
|
||||
|
||||
c_bands : 4.87s CPU
|
||||
c_bands : 4.96s CPU
|
||||
init_us_2 : 0.01s CPU ( 14 calls, 0.000 s avg)
|
||||
cegterg : 4.53s CPU ( 16 calls, 0.283 s avg)
|
||||
cegterg : 4.62s CPU ( 16 calls, 0.289 s avg)
|
||||
|
||||
|
||||
wfcrot : 0.28s CPU ( 14 calls, 0.020 s avg)
|
||||
cegterg : 4.53s CPU ( 16 calls, 0.283 s avg)
|
||||
h_psi : 2.55s CPU ( 260 calls, 0.010 s avg)
|
||||
g_psi : 0.05s CPU ( 230 calls, 0.000 s avg)
|
||||
overlap : 0.39s CPU ( 230 calls, 0.002 s avg)
|
||||
diaghg : 1.09s CPU ( 244 calls, 0.004 s avg)
|
||||
update : 0.28s CPU ( 230 calls, 0.001 s avg)
|
||||
last : 0.22s CPU ( 53 calls, 0.004 s avg)
|
||||
wfcrot : 0.29s CPU ( 14 calls, 0.021 s avg)
|
||||
cegterg : 4.62s CPU ( 16 calls, 0.289 s avg)
|
||||
h_psi : 2.61s CPU ( 259 calls, 0.010 s avg)
|
||||
g_psi : 0.05s CPU ( 229 calls, 0.000 s avg)
|
||||
overlap : 0.40s CPU ( 229 calls, 0.002 s avg)
|
||||
diaghg : 1.10s CPU ( 243 calls, 0.005 s avg)
|
||||
update : 0.28s CPU ( 229 calls, 0.001 s avg)
|
||||
last : 0.23s CPU ( 53 calls, 0.004 s avg)
|
||||
|
||||
h_psi : 2.55s CPU ( 260 calls, 0.010 s avg)
|
||||
init : 0.10s CPU ( 260 calls, 0.000 s avg)
|
||||
firstfft : 1.15s CPU ( 2651 calls, 0.000 s avg)
|
||||
secondfft : 0.92s CPU ( 2651 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.13s CPU ( 260 calls, 0.000 s avg)
|
||||
s_psi : 0.12s CPU ( 260 calls, 0.000 s avg)
|
||||
h_psi : 2.61s CPU ( 259 calls, 0.010 s avg)
|
||||
init : 0.10s CPU ( 259 calls, 0.000 s avg)
|
||||
firstfft : 1.18s CPU ( 2656 calls, 0.000 s avg)
|
||||
secondfft : 0.93s CPU ( 2656 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.13s CPU ( 259 calls, 0.001 s avg)
|
||||
s_psi : 0.13s CPU ( 259 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.09s CPU ( 260 calls, 0.000 s avg)
|
||||
ccalbec : 0.09s CPU ( 259 calls, 0.000 s avg)
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 1.61s CPU ( 10608 calls, 0.000 s avg)
|
||||
cft3s : 1.63s CPU ( 10628 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
davcio : 0.01s CPU ( 14 calls, 0.001 s avg)
|
||||
|
||||
|
|
|
@ -8,6 +8,7 @@
|
|||
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
|
||||
/
|
||||
&electrons
|
||||
conv_thr=1.0e-9
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Cu 63.55 Cu.pz-d-rrkjus.UPF
|
||||
|
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 14Aug2007 at 10:29:12
|
||||
Today is 30Aug2007 at 17:30: 3
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -30,7 +30,7 @@
|
|||
number of Kohn-Sham states= 10
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 100.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
convergence threshold = 1.0E-09
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
@ -102,7 +102,7 @@
|
|||
negative rho (up, down): 0.442E-02 0.000E+00
|
||||
Starting wfc are 6 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.14 secs
|
||||
total cpu time spent up to now is 1.13 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
@ -112,7 +112,7 @@
|
|||
|
||||
negative rho (up, down): 0.415E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.42 secs
|
||||
total cpu time spent up to now is 1.41 secs
|
||||
|
||||
total energy = -87.73060484 Ry
|
||||
Harris-Foulkes estimate = -87.90581547 Ry
|
||||
|
@ -124,7 +124,7 @@
|
|||
|
||||
negative rho (up, down): 0.437E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.61 secs
|
||||
total cpu time spent up to now is 1.60 secs
|
||||
|
||||
total energy = -87.81188002 Ry
|
||||
Harris-Foulkes estimate = -87.90312884 Ry
|
||||
|
@ -136,7 +136,7 @@
|
|||
|
||||
negative rho (up, down): 0.440E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.77 secs
|
||||
total cpu time spent up to now is 1.76 secs
|
||||
|
||||
total energy = -87.84141776 Ry
|
||||
Harris-Foulkes estimate = -87.84192831 Ry
|
||||
|
@ -148,7 +148,7 @@
|
|||
|
||||
negative rho (up, down): 0.441E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.96 secs
|
||||
total cpu time spent up to now is 1.95 secs
|
||||
|
||||
total energy = -87.84176801 Ry
|
||||
Harris-Foulkes estimate = -87.84177659 Ry
|
||||
|
@ -160,7 +160,7 @@
|
|||
|
||||
negative rho (up, down): 0.440E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.14 secs
|
||||
total cpu time spent up to now is 2.12 secs
|
||||
|
||||
total energy = -87.84176839 Ry
|
||||
Harris-Foulkes estimate = -87.84177003 Ry
|
||||
|
@ -172,121 +172,145 @@
|
|||
|
||||
negative rho (up, down): 0.440E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.29 secs
|
||||
total cpu time spent up to now is 2.28 secs
|
||||
|
||||
total energy = -87.84176891 Ry
|
||||
Harris-Foulkes estimate = -87.84176894 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.15E-10, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 0.440E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.45 secs
|
||||
|
||||
total energy = -87.84176892 Ry
|
||||
Harris-Foulkes estimate = -87.84176892 Ry
|
||||
estimated scf accuracy < 1.1E-09 Ry
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.71E-12, avg # of iterations = 1.4
|
||||
|
||||
negative rho (up, down): 0.440E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.60 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
|
||||
|
||||
5.0031 11.1918 11.1918 11.1918 12.0787 12.0787 38.8739 41.0271
|
||||
41.0271 41.0271
|
||||
5.0030 11.1906 11.1906 11.1906 12.0775 12.0775 38.8738 41.0269
|
||||
41.0269 41.0269
|
||||
|
||||
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
|
||||
|
||||
7.1675 10.9462 11.3616 11.3616 12.1707 12.1707 27.5337 38.3815
|
||||
38.3815 38.4799
|
||||
7.1673 10.9451 11.3604 11.3604 12.1694 12.1694 27.5333 38.3812
|
||||
38.3812 38.4798
|
||||
|
||||
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
|
||||
|
||||
9.1125 11.1581 11.1581 12.6921 12.6921 13.4785 18.6393 37.0367
|
||||
37.6204 37.6204
|
||||
9.1117 11.1569 11.1569 12.6908 12.6908 13.4784 18.6386 37.0367
|
||||
37.6202 37.6202
|
||||
|
||||
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
|
||||
|
||||
7.8060 10.4278 11.6253 11.9082 11.9082 12.3728 32.3489 32.3489
|
||||
33.7680 34.5474
|
||||
7.8058 10.4267 11.6242 11.9070 11.9070 12.3716 32.3487 32.3487
|
||||
33.7678 34.5470
|
||||
|
||||
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
|
||||
|
||||
9.7654 10.3252 11.2584 11.8839 12.7357 15.5297 21.6051 27.6805
|
||||
31.3116 35.1391
|
||||
9.7646 10.3242 11.2573 11.8827 12.7343 15.5291 21.6047 27.6801
|
||||
31.3113 35.1388
|
||||
|
||||
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
|
||||
|
||||
9.6322 10.6711 10.8882 11.7328 12.0802 14.1973 24.6002 26.0323
|
||||
35.9063 37.3977
|
||||
9.6316 10.6700 10.8871 11.7316 12.0789 14.1964 24.5998 26.0320
|
||||
35.9060 37.3976
|
||||
|
||||
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
||||
|
||||
9.2580 9.7029 12.6727 12.8462 12.8462 16.0772 22.1081 28.1923
|
||||
28.1923 32.9212
|
||||
9.2571 9.7018 12.6714 12.8448 12.8448 16.0771 22.1076 28.1921
|
||||
28.1921 32.9207
|
||||
|
||||
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
|
||||
|
||||
10.0260 10.6721 10.6721 12.0466 12.8468 20.9565 20.9565 23.1358
|
||||
24.0614 44.6627
|
||||
10.0250 10.6710 10.6710 12.0454 12.8455 20.9561 20.9561 23.1354
|
||||
24.0610 44.6625
|
||||
|
||||
the Fermi energy is 15.2848 ev
|
||||
the Fermi energy is 15.2842 ev
|
||||
|
||||
! total energy = -87.84176889 Ry
|
||||
Harris-Foulkes estimate = -87.84176894 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
! total energy = -87.84176892 Ry
|
||||
Harris-Foulkes estimate = -87.84176892 Ry
|
||||
estimated scf accuracy < 5.4E-12 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -10.24264653 Ry
|
||||
hartree contribution = 18.89680695 Ry
|
||||
xc contribution = -14.06306139 Ry
|
||||
one-electron contribution = -10.24369472 Ry
|
||||
hartree contribution = 18.89812391 Ry
|
||||
xc contribution = -14.06333018 Ry
|
||||
ewald contribution = -82.43214143 Ry
|
||||
smearing contrib. (-TS) = -0.00072649 Ry
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 92.44
|
||||
0.00062839 0.00000000 -0.00000000 92.44 0.00 -0.00
|
||||
0.00000000 0.00062839 -0.00000000 0.00 92.44 -0.00
|
||||
-0.00000000 0.00000000 0.00062839 -0.00 0.00 92.44
|
||||
total stress (Ry/bohr**3) (kbar) P= 98.16
|
||||
0.00066731 0.00000000 0.00000000 98.16 0.00 0.00
|
||||
0.00000000 0.00066731 -0.00000000 0.00 98.16 -0.00
|
||||
0.00000000 -0.00000000 0.00066731 0.00 -0.00 98.16
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.50s CPU time, 3.01s wall time
|
||||
PWSCF : 2.81s CPU time, 3.44s wall time
|
||||
|
||||
init_run : 1.01s CPU
|
||||
electrons : 1.16s CPU
|
||||
init_run : 1.00s CPU
|
||||
electrons : 1.47s CPU
|
||||
stress : 0.14s CPU
|
||||
|
||||
|
||||
electrons : 1.16s CPU
|
||||
c_bands : 0.84s CPU ( 6 calls, 0.139 s avg)
|
||||
sum_band : 0.21s CPU ( 6 calls, 0.035 s avg)
|
||||
v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg)
|
||||
v_h : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
v_xc : 0.01s CPU ( 7 calls, 0.002 s avg)
|
||||
newd : 0.08s CPU ( 7 calls, 0.012 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
electrons : 1.47s CPU
|
||||
c_bands : 1.06s CPU ( 8 calls, 0.132 s avg)
|
||||
sum_band : 0.27s CPU ( 8 calls, 0.034 s avg)
|
||||
v_of_rho : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
v_h : 0.00s CPU ( 9 calls, 0.000 s avg)
|
||||
v_xc : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
newd : 0.10s CPU ( 9 calls, 0.011 s avg)
|
||||
mix_rho : 0.00s CPU ( 8 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 0.84s CPU ( 6 calls, 0.139 s avg)
|
||||
init_us_2 : 0.02s CPU ( 112 calls, 0.000 s avg)
|
||||
cegterg : 0.78s CPU ( 48 calls, 0.016 s avg)
|
||||
c_bands : 1.06s CPU ( 8 calls, 0.132 s avg)
|
||||
init_us_2 : 0.03s CPU ( 144 calls, 0.000 s avg)
|
||||
cegterg : 0.99s CPU ( 64 calls, 0.015 s avg)
|
||||
|
||||
sum_band : 0.21s CPU ( 6 calls, 0.035 s avg)
|
||||
becsum : 0.00s CPU ( 48 calls, 0.000 s avg)
|
||||
addusdens : 0.07s CPU ( 6 calls, 0.011 s avg)
|
||||
sum_band : 0.27s CPU ( 8 calls, 0.034 s avg)
|
||||
becsum : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
addusdens : 0.08s CPU ( 8 calls, 0.010 s avg)
|
||||
|
||||
wfcrot : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
cegterg : 0.78s CPU ( 48 calls, 0.016 s avg)
|
||||
h_psi : 0.54s CPU ( 165 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 109 calls, 0.000 s avg)
|
||||
overlap : 0.04s CPU ( 109 calls, 0.000 s avg)
|
||||
diaghg : 0.14s CPU ( 157 calls, 0.001 s avg)
|
||||
update : 0.02s CPU ( 109 calls, 0.000 s avg)
|
||||
last : 0.01s CPU ( 49 calls, 0.000 s avg)
|
||||
cegterg : 0.99s CPU ( 64 calls, 0.015 s avg)
|
||||
h_psi : 0.68s CPU ( 204 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 132 calls, 0.000 s avg)
|
||||
overlap : 0.04s CPU ( 132 calls, 0.000 s avg)
|
||||
diaghg : 0.17s CPU ( 196 calls, 0.001 s avg)
|
||||
update : 0.03s CPU ( 132 calls, 0.000 s avg)
|
||||
last : 0.02s CPU ( 65 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 0.54s CPU ( 165 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 165 calls, 0.000 s avg)
|
||||
firstfft : 0.21s CPU ( 1249 calls, 0.000 s avg)
|
||||
secondfft : 0.19s CPU ( 1249 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.02s CPU ( 165 calls, 0.000 s avg)
|
||||
s_psi : 0.02s CPU ( 165 calls, 0.000 s avg)
|
||||
h_psi : 0.68s CPU ( 204 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 204 calls, 0.000 s avg)
|
||||
firstfft : 0.26s CPU ( 1582 calls, 0.000 s avg)
|
||||
secondfft : 0.24s CPU ( 1582 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU ( 204 calls, 0.000 s avg)
|
||||
s_psi : 0.03s CPU ( 204 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.03s CPU ( 221 calls, 0.000 s avg)
|
||||
cft3 : 0.01s CPU ( 37 calls, 0.000 s avg)
|
||||
cft3s : 0.42s CPU ( 2978 calls, 0.000 s avg)
|
||||
davcio : 0.04s CPU ( 160 calls, 0.000 s avg)
|
||||
ccalbec : 0.04s CPU ( 276 calls, 0.000 s avg)
|
||||
cft3 : 0.01s CPU ( 47 calls, 0.000 s avg)
|
||||
cft3s : 0.53s CPU ( 3804 calls, 0.000 s avg)
|
||||
davcio : 0.05s CPU ( 208 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
|
@ -8,6 +8,7 @@
|
|||
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
|
||||
/
|
||||
&electrons
|
||||
conv_thr=1.e-9
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Cu 63.55 Cu.pz-d-rrkjus.UPF
|
||||
|
|
162
tests/uspp.ref
162
tests/uspp.ref
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 14Aug2007 at 10:29:15
|
||||
Today is 30Aug2007 at 16:59: 8
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -31,7 +31,7 @@
|
|||
number of Kohn-Sham states= 10
|
||||
kinetic-energy cutoff = 25.0000 Ry
|
||||
charge density cutoff = 200.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
convergence threshold = 1.0E-09
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
@ -101,7 +101,7 @@
|
|||
starting charge 10.99968, renormalised to 11.00000
|
||||
Starting wfc are 6 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.45 secs
|
||||
total cpu time spent up to now is 1.44 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
@ -109,7 +109,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 5.0
|
||||
|
||||
total cpu time spent up to now is 1.80 secs
|
||||
total cpu time spent up to now is 1.79 secs
|
||||
|
||||
total energy = -87.71291115 Ry
|
||||
Harris-Foulkes estimate = -87.89697104 Ry
|
||||
|
@ -119,7 +119,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.27E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.05 secs
|
||||
total cpu time spent up to now is 2.03 secs
|
||||
|
||||
total energy = -87.79913481 Ry
|
||||
Harris-Foulkes estimate = -87.89639775 Ry
|
||||
|
@ -129,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.77E-03, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 2.28 secs
|
||||
total cpu time spent up to now is 2.25 secs
|
||||
|
||||
total energy = -87.83028908 Ry
|
||||
Harris-Foulkes estimate = -87.83089001 Ry
|
||||
|
@ -139,7 +139,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.04E-05, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 2.54 secs
|
||||
total cpu time spent up to now is 2.50 secs
|
||||
|
||||
total energy = -87.83069540 Ry
|
||||
Harris-Foulkes estimate = -87.83070049 Ry
|
||||
|
@ -149,7 +149,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.64E-07, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 2.78 secs
|
||||
total cpu time spent up to now is 2.73 secs
|
||||
|
||||
total energy = -87.83069544 Ry
|
||||
Harris-Foulkes estimate = -87.83069718 Ry
|
||||
|
@ -159,122 +159,142 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.87E-08, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 2.99 secs
|
||||
total cpu time spent up to now is 2.95 secs
|
||||
|
||||
total energy = -87.83069606 Ry
|
||||
Harris-Foulkes estimate = -87.83069607 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.34E-10, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 3.18 secs
|
||||
|
||||
total energy = -87.83069607 Ry
|
||||
Harris-Foulkes estimate = -87.83069607 Ry
|
||||
estimated scf accuracy < 1.4E-09 Ry
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.30E-11, avg # of iterations = 1.4
|
||||
|
||||
total cpu time spent up to now is 3.39 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
|
||||
|
||||
4.9887 11.1862 11.1862 11.1862 12.0758 12.0758 38.8576 41.0127
|
||||
41.0127 41.0127
|
||||
4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126
|
||||
41.0126 41.0126
|
||||
|
||||
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
|
||||
|
||||
7.1533 10.9393 11.3566 11.3566 12.1676 12.1676 27.5237 38.3701
|
||||
38.3701 38.4663
|
||||
7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699
|
||||
38.3699 38.4662
|
||||
|
||||
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
|
||||
|
||||
9.1021 11.1529 11.1529 12.6897 12.6897 13.4641 18.6326 37.0229
|
||||
37.6066 37.6066
|
||||
9.1013 11.1517 11.1517 12.6884 12.6884 13.4640 18.6319 37.0229
|
||||
37.6064 37.6064
|
||||
|
||||
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
|
||||
|
||||
7.7921 10.4207 11.6202 11.9038 11.9038 12.3705 32.3367 32.3367
|
||||
33.7588 34.5392
|
||||
7.7919 10.4196 11.6191 11.9025 11.9025 12.3692 32.3364 32.3364
|
||||
33.7585 34.5388
|
||||
|
||||
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
|
||||
|
||||
9.7564 10.3175 11.2516 11.8800 12.7333 15.5218 21.5952 27.6708
|
||||
31.2988 35.1293
|
||||
9.7555 10.3165 11.2505 11.8788 12.7320 15.5212 21.5948 27.6704
|
||||
31.2986 35.1290
|
||||
|
||||
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
|
||||
|
||||
9.6203 10.6639 10.8823 11.7290 12.0762 14.1925 24.5909 26.0217
|
||||
35.8950 37.3860
|
||||
9.6198 10.6628 10.8812 11.7278 12.0749 14.1915 24.5904 26.0214
|
||||
35.8947 37.3859
|
||||
|
||||
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
|
||||
|
||||
9.2493 9.6945 12.6709 12.8436 12.8436 16.0622 22.1019 28.1778
|
||||
28.1778 32.9158
|
||||
9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776
|
||||
28.1776 32.9153
|
||||
|
||||
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
|
||||
|
||||
10.0184 10.6646 10.6646 12.0433 12.8442 20.9460 20.9460 23.1293
|
||||
24.0490 44.6510
|
||||
10.0175 10.6636 10.6636 12.0420 12.8429 20.9456 20.9456 23.1289
|
||||
24.0486 44.6507
|
||||
|
||||
the Fermi energy is 15.2769 ev
|
||||
the Fermi energy is 15.2762 ev
|
||||
|
||||
! total energy = -87.83069604 Ry
|
||||
! total energy = -87.83069607 Ry
|
||||
Harris-Foulkes estimate = -87.83069607 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
estimated scf accuracy < 7.3E-12 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -10.22171601 Ry
|
||||
hartree contribution = 18.87793716 Ry
|
||||
xc contribution = -14.05404937 Ry
|
||||
one-electron contribution = -10.22276597 Ry
|
||||
hartree contribution = 18.87925542 Ry
|
||||
xc contribution = -14.05431770 Ry
|
||||
ewald contribution = -82.43214134 Ry
|
||||
smearing contrib. (-TS) = -0.00072647 Ry
|
||||
smearing contrib. (-TS) = -0.00072648 Ry
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -5.12
|
||||
-0.00003481 0.00000000 -0.00000000 -5.12 0.00 -0.00
|
||||
0.00000000 -0.00003481 -0.00000000 0.00 -5.12 -0.00
|
||||
-0.00000000 -0.00000000 -0.00003481 -0.00 -0.00 -5.12
|
||||
total stress (Ry/bohr**3) (kbar) P= 0.60
|
||||
0.00000411 -0.00000000 0.00000000 0.60 -0.00 0.00
|
||||
0.00000000 0.00000411 0.00000000 0.00 0.60 0.00
|
||||
0.00000000 -0.00000000 0.00000411 0.00 -0.00 0.60
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.40s CPU time, 3.95s wall time
|
||||
PWSCF : 3.80s CPU time, 4.45s wall time
|
||||
|
||||
init_run : 1.32s CPU
|
||||
electrons : 1.54s CPU
|
||||
electrons : 1.95s CPU
|
||||
stress : 0.34s CPU
|
||||
|
||||
|
||||
electrons : 1.54s CPU
|
||||
c_bands : 0.84s CPU ( 6 calls, 0.140 s avg)
|
||||
sum_band : 0.39s CPU ( 6 calls, 0.064 s avg)
|
||||
v_of_rho : 0.05s CPU ( 7 calls, 0.008 s avg)
|
||||
v_h : 0.01s CPU ( 7 calls, 0.002 s avg)
|
||||
v_xc : 0.04s CPU ( 7 calls, 0.006 s avg)
|
||||
newd : 0.23s CPU ( 7 calls, 0.033 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
electrons : 1.95s CPU
|
||||
c_bands : 1.06s CPU ( 8 calls, 0.132 s avg)
|
||||
sum_band : 0.49s CPU ( 8 calls, 0.061 s avg)
|
||||
v_of_rho : 0.07s CPU ( 9 calls, 0.008 s avg)
|
||||
v_h : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
v_xc : 0.05s CPU ( 9 calls, 0.006 s avg)
|
||||
newd : 0.28s CPU ( 9 calls, 0.031 s avg)
|
||||
mix_rho : 0.01s CPU ( 8 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 0.84s CPU ( 6 calls, 0.140 s avg)
|
||||
init_us_2 : 0.02s CPU ( 112 calls, 0.000 s avg)
|
||||
cegterg : 0.79s CPU ( 48 calls, 0.016 s avg)
|
||||
c_bands : 1.06s CPU ( 8 calls, 0.132 s avg)
|
||||
init_us_2 : 0.03s CPU ( 144 calls, 0.000 s avg)
|
||||
cegterg : 0.99s CPU ( 64 calls, 0.015 s avg)
|
||||
|
||||
sum_band : 0.39s CPU ( 6 calls, 0.064 s avg)
|
||||
becsum : 0.00s CPU ( 48 calls, 0.000 s avg)
|
||||
addusdens : 0.20s CPU ( 6 calls, 0.033 s avg)
|
||||
sum_band : 0.49s CPU ( 8 calls, 0.061 s avg)
|
||||
becsum : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
addusdens : 0.25s CPU ( 8 calls, 0.031 s avg)
|
||||
|
||||
wfcrot : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
cegterg : 0.79s CPU ( 48 calls, 0.016 s avg)
|
||||
h_psi : 0.54s CPU ( 165 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 109 calls, 0.000 s avg)
|
||||
overlap : 0.04s CPU ( 109 calls, 0.000 s avg)
|
||||
diaghg : 0.14s CPU ( 157 calls, 0.001 s avg)
|
||||
update : 0.02s CPU ( 109 calls, 0.000 s avg)
|
||||
last : 0.01s CPU ( 49 calls, 0.000 s avg)
|
||||
cegterg : 0.99s CPU ( 64 calls, 0.015 s avg)
|
||||
h_psi : 0.69s CPU ( 204 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 132 calls, 0.000 s avg)
|
||||
overlap : 0.04s CPU ( 132 calls, 0.000 s avg)
|
||||
diaghg : 0.17s CPU ( 196 calls, 0.001 s avg)
|
||||
update : 0.03s CPU ( 132 calls, 0.000 s avg)
|
||||
last : 0.02s CPU ( 65 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 0.54s CPU ( 165 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 165 calls, 0.000 s avg)
|
||||
firstfft : 0.20s CPU ( 1249 calls, 0.000 s avg)
|
||||
secondfft : 0.22s CPU ( 1249 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.02s CPU ( 165 calls, 0.000 s avg)
|
||||
s_psi : 0.02s CPU ( 165 calls, 0.000 s avg)
|
||||
h_psi : 0.69s CPU ( 204 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 204 calls, 0.000 s avg)
|
||||
firstfft : 0.25s CPU ( 1580 calls, 0.000 s avg)
|
||||
secondfft : 0.28s CPU ( 1580 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU ( 204 calls, 0.000 s avg)
|
||||
s_psi : 0.03s CPU ( 204 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.03s CPU ( 221 calls, 0.000 s avg)
|
||||
cft3 : 0.08s CPU ( 50 calls, 0.002 s avg)
|
||||
cft3s : 0.44s CPU ( 2991 calls, 0.000 s avg)
|
||||
interpolate : 0.03s CPU ( 13 calls, 0.002 s avg)
|
||||
davcio : 0.04s CPU ( 160 calls, 0.000 s avg)
|
||||
ccalbec : 0.04s CPU ( 276 calls, 0.000 s avg)
|
||||
cft3 : 0.10s CPU ( 64 calls, 0.002 s avg)
|
||||
cft3s : 0.56s CPU ( 3817 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 17 calls, 0.002 s avg)
|
||||
davcio : 0.05s CPU ( 208 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
114
tests/uspp.ref2
114
tests/uspp.ref2
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 3Aug2007 at 22:56:39
|
||||
Today is 30Aug2007 at 16:59:12
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -11,7 +11,7 @@
|
|||
Current dimensions of program pwscf are:
|
||||
|
||||
ntypx = 10 npk = 40000 lmax = 3
|
||||
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
|
||||
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
||||
|
||||
Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576
|
||||
Planes per process (smooth): nr3s= 15 npps= 15 ncplanes= 225
|
||||
|
@ -122,175 +122,175 @@
|
|||
|
||||
Starting wfc are 6 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.35 secs
|
||||
total cpu time spent up to now is 1.40 secs
|
||||
|
||||
Band Structure Calculation
|
||||
Davidson diagonalization with overlap
|
||||
|
||||
ethr = 9.09E-09, avg # of iterations = 12.1
|
||||
ethr = 9.09E-09, avg # of iterations = 11.4
|
||||
|
||||
total cpu time spent up to now is 2.98 secs
|
||||
total cpu time spent up to now is 2.99 secs
|
||||
|
||||
End of band structure calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 band energies (ev):
|
||||
|
||||
4.9886 11.1832 11.1832 11.1832 12.0727 12.0727 38.8576 41.0125
|
||||
4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126
|
||||
|
||||
k =-0.1250 0.1250-0.1250 band energies (ev):
|
||||
|
||||
5.5693 11.0689 11.2849 11.2849 12.0424 12.0424 34.2677 39.2710
|
||||
5.5693 11.0706 11.2866 11.2866 12.0442 12.0442 34.2679 39.2709
|
||||
|
||||
k =-0.2500 0.2500-0.2500 band energies (ev):
|
||||
|
||||
7.1530 10.9367 11.3537 11.3537 12.1644 12.1644 27.5230 38.3696
|
||||
7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699
|
||||
|
||||
k =-0.3750 0.3750-0.3750 band energies (ev):
|
||||
|
||||
8.7498 11.2246 11.2246 11.7639 12.5120 12.5120 21.7974 37.4552
|
||||
8.7504 11.2263 11.2263 11.7646 12.5139 12.5139 21.7980 37.4550
|
||||
|
||||
k = 0.5000-0.5000 0.5000 band energies (ev):
|
||||
|
||||
9.1002 11.1500 11.1500 12.6864 12.6864 13.4640 18.6310 37.0231
|
||||
9.1013 11.1517 11.1517 12.6883 12.6883 13.4640 18.6319 37.0229
|
||||
|
||||
k = 0.0000 0.2500 0.0000 band energies (ev):
|
||||
|
||||
5.7603 10.9549 11.3762 11.3762 11.8724 12.1585 36.7425 36.7425
|
||||
5.7604 10.9566 11.3780 11.3780 11.8743 12.1603 36.7427 36.7630
|
||||
|
||||
k =-0.1250 0.3750-0.1250 band energies (ev):
|
||||
|
||||
7.0124 10.7322 11.4143 11.5345 11.9557 12.2902 30.0739 34.8322
|
||||
7.0124 10.7339 11.4161 11.5363 11.9575 12.2921 30.0742 34.8324
|
||||
|
||||
k =-0.2500 0.5000-0.2500 band energies (ev):
|
||||
|
||||
8.7229 10.8135 11.1641 11.4715 12.5746 12.7899 23.9371 34.0823
|
||||
8.7233 10.8149 11.1658 11.4733 12.5765 12.7915 23.9376 34.0826
|
||||
|
||||
k = 0.6250-0.3750 0.6250 band energies (ev):
|
||||
|
||||
9.3708 10.9481 11.3529 11.6063 12.6984 14.6313 19.3121 32.8105
|
||||
9.3719 10.9497 11.3547 11.6077 12.7004 14.6320 19.3129 32.8107
|
||||
|
||||
k = 0.5000-0.2500 0.5000 band energies (ev):
|
||||
|
||||
9.3006 11.0208 11.3522 11.4700 12.4655 14.0422 20.5758 31.5853
|
||||
9.3016 11.0225 11.3539 11.4712 12.4675 14.0433 20.5765 31.5856
|
||||
|
||||
k = 0.3750-0.1250 0.3750 band energies (ev):
|
||||
|
||||
8.2099 10.7915 11.2392 11.4898 12.0132 12.8045 25.8812 31.4913
|
||||
8.2102 10.7930 11.2409 11.4916 12.0150 12.8063 25.8816 31.4915
|
||||
|
||||
k = 0.2500 0.0000 0.2500 band energies (ev):
|
||||
|
||||
6.4937 10.8811 11.3740 11.4552 11.8524 12.2608 32.0362 32.7800
|
||||
6.4937 10.8827 11.3757 11.4570 11.8542 12.2626 32.0366 32.7802
|
||||
|
||||
k = 0.0000 0.5000 0.0000 band energies (ev):
|
||||
|
||||
7.7918 10.4180 11.6175 11.9007 11.9007 12.3673 32.3362 32.3362
|
||||
7.7919 10.4196 11.6191 11.9025 11.9025 12.3692 32.3364 32.3364
|
||||
|
||||
k =-0.1250 0.6250-0.1250 band energies (ev):
|
||||
|
||||
9.0168 10.2181 11.4350 12.0011 12.6032 12.9705 26.9738 30.3493
|
||||
9.0173 10.2197 11.4365 12.0029 12.6051 12.9720 26.9741 30.3497
|
||||
|
||||
k = 0.7500-0.2500 0.7500 band energies (ev):
|
||||
|
||||
9.7543 10.3152 11.2490 11.8770 12.7300 15.5203 21.5943 27.6701
|
||||
9.7555 10.3165 11.2505 11.8788 12.7320 15.5211 21.5948 27.6704
|
||||
|
||||
k = 0.6250-0.1250 0.6250 band energies (ev):
|
||||
|
||||
10.0043 10.5136 11.0529 11.7727 12.4873 16.7663 20.0850 26.0372
|
||||
10.0056 10.5150 11.0543 11.7745 12.4892 16.7670 20.0856 26.0376
|
||||
|
||||
k = 0.5000 0.0000 0.5000 band energies (ev):
|
||||
|
||||
9.6191 10.6613 10.8796 11.7260 12.0731 14.1901 24.5900 26.0210
|
||||
9.6198 10.6628 10.8812 11.7278 12.0749 14.1915 24.5904 26.0214
|
||||
|
||||
k = 0.0000 0.7500 0.0000 band energies (ev):
|
||||
|
||||
9.1965 9.9005 12.5340 12.5340 12.5792 13.2797 26.4653 29.2971
|
||||
9.1975 9.9020 12.5360 12.5360 12.5811 13.2803 26.4657 29.2972
|
||||
|
||||
k = 0.8750-0.1250 0.8750 band energies (ev):
|
||||
|
||||
9.4388 9.8556 12.1849 12.4517 12.7749 15.9063 23.7157 25.2477
|
||||
9.4400 9.8571 12.1865 12.4536 12.7769 15.9068 23.7162 25.2480
|
||||
|
||||
k = 0.7500 0.0000 0.7500 band energies (ev):
|
||||
|
||||
9.8474 10.0947 11.4915 12.2203 12.6293 18.9995 20.5088 22.9064
|
||||
9.8488 10.0961 11.4931 12.2222 12.6313 19.0000 20.5093 22.9069
|
||||
|
||||
k = 0.0000-1.0000 0.0000 band energies (ev):
|
||||
|
||||
9.2472 9.6920 12.6677 12.8403 12.8403 16.0620 22.1007 28.1776
|
||||
9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776
|
||||
|
||||
k =-0.2500 0.5000 0.0000 band energies (ev):
|
||||
|
||||
8.3806 10.5080 11.1858 11.9098 11.9650 12.8426 28.3728 29.1644
|
||||
8.3808 10.5096 11.1875 11.9116 11.9668 12.8444 28.3732 29.1646
|
||||
|
||||
k = 0.6250-0.3750 0.8750 band energies (ev):
|
||||
|
||||
9.6426 10.5910 10.9091 11.7820 12.4401 14.3657 22.9091 28.5874
|
||||
9.6434 10.5924 10.9107 11.7838 12.4420 14.3669 22.9096 28.5877
|
||||
|
||||
k = 0.5000-0.2500 0.7500 band energies (ev):
|
||||
|
||||
9.8759 10.5744 11.1443 11.6699 12.6276 16.6835 19.1325 29.3113
|
||||
9.8772 10.5758 11.1458 11.6717 12.6295 16.6841 19.1333 29.3116
|
||||
|
||||
k = 0.7500-0.2500 1.0000 band energies (ev):
|
||||
|
||||
9.6041 10.0987 11.4008 12.3747 12.5302 14.7782 25.8651 26.6476
|
||||
9.6052 10.1002 11.4024 12.3765 12.5321 14.7792 25.8655 26.6479
|
||||
|
||||
k = 0.6250-0.1250 0.8750 band energies (ev):
|
||||
|
||||
9.9802 10.2500 11.1083 12.1066 12.7130 18.0098 21.2192 24.7885
|
||||
9.9816 10.2514 11.1098 12.1085 12.7150 18.0104 21.2197 24.7890
|
||||
|
||||
k = 0.5000 0.0000 0.7500 band energies (ev):
|
||||
|
||||
10.2607 10.4406 10.6853 11.9858 12.5342 17.1171 21.9584 24.2019
|
||||
10.2619 10.4420 10.6868 11.9876 12.5361 17.1178 21.9589 24.2023
|
||||
|
||||
k =-0.2500-1.0000 0.0000 band energies (ev):
|
||||
|
||||
9.5813 9.9292 11.8672 12.4046 12.8405 17.7176 22.3837 24.9244
|
||||
9.5826 9.9307 11.8688 12.4065 12.8425 17.7180 22.3844 24.9247
|
||||
|
||||
k =-0.5000-1.0000 0.0000 band energies (ev):
|
||||
|
||||
10.0161 10.6621 10.6621 12.0402 12.8409 20.9451 20.9451 23.1284
|
||||
10.0175 10.6636 10.6636 12.0420 12.8429 20.9456 20.9456 23.1289
|
||||
|
||||
the Fermi energy is 14.4874 ev
|
||||
the Fermi energy is 14.4886 ev
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.10s CPU time, 4.04s wall time
|
||||
PWSCF : 3.11s CPU time, 4.43s wall time
|
||||
|
||||
init_run : 1.23s CPU
|
||||
electrons : 1.63s CPU
|
||||
init_run : 1.27s CPU
|
||||
electrons : 1.59s CPU
|
||||
|
||||
|
||||
electrons : 1.63s CPU
|
||||
c_bands : 1.63s CPU
|
||||
electrons : 1.59s CPU
|
||||
c_bands : 1.59s CPU
|
||||
v_of_rho : 0.01s CPU
|
||||
v_h : 0.00s CPU
|
||||
v_xc : 0.01s CPU
|
||||
newd : 0.03s CPU
|
||||
|
||||
c_bands : 1.63s CPU
|
||||
c_bands : 1.59s CPU
|
||||
init_us_2 : 0.01s CPU ( 29 calls, 0.000 s avg)
|
||||
cegterg : 1.43s CPU ( 31 calls, 0.046 s avg)
|
||||
cegterg : 1.38s CPU ( 30 calls, 0.046 s avg)
|
||||
|
||||
|
||||
wfcrot : 0.16s CPU ( 29 calls, 0.005 s avg)
|
||||
cegterg : 1.43s CPU ( 31 calls, 0.046 s avg)
|
||||
h_psi : 0.93s CPU ( 412 calls, 0.002 s avg)
|
||||
g_psi : 0.02s CPU ( 352 calls, 0.000 s avg)
|
||||
overlap : 0.08s CPU ( 352 calls, 0.000 s avg)
|
||||
diaghg : 0.36s CPU ( 381 calls, 0.001 s avg)
|
||||
update : 0.06s CPU ( 352 calls, 0.000 s avg)
|
||||
last : 0.04s CPU ( 74 calls, 0.001 s avg)
|
||||
cegterg : 1.38s CPU ( 30 calls, 0.046 s avg)
|
||||
h_psi : 0.91s CPU ( 390 calls, 0.002 s avg)
|
||||
g_psi : 0.02s CPU ( 331 calls, 0.000 s avg)
|
||||
overlap : 0.08s CPU ( 331 calls, 0.000 s avg)
|
||||
diaghg : 0.35s CPU ( 360 calls, 0.001 s avg)
|
||||
update : 0.06s CPU ( 331 calls, 0.000 s avg)
|
||||
last : 0.04s CPU ( 72 calls, 0.001 s avg)
|
||||
|
||||
h_psi : 0.93s CPU ( 412 calls, 0.002 s avg)
|
||||
init : 0.00s CPU ( 412 calls, 0.000 s avg)
|
||||
firstfft : 0.33s CPU ( 1984 calls, 0.000 s avg)
|
||||
secondfft : 0.38s CPU ( 1984 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 412 calls, 0.000 s avg)
|
||||
s_psi : 0.04s CPU ( 412 calls, 0.000 s avg)
|
||||
h_psi : 0.91s CPU ( 390 calls, 0.002 s avg)
|
||||
init : 0.00s CPU ( 390 calls, 0.000 s avg)
|
||||
firstfft : 0.33s CPU ( 1929 calls, 0.000 s avg)
|
||||
secondfft : 0.37s CPU ( 1929 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 390 calls, 0.000 s avg)
|
||||
s_psi : 0.04s CPU ( 390 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.04s CPU ( 412 calls, 0.000 s avg)
|
||||
ccalbec : 0.04s CPU ( 390 calls, 0.000 s avg)
|
||||
cft3 : 0.01s CPU ( 5 calls, 0.002 s avg)
|
||||
cft3s : 0.64s CPU ( 3969 calls, 0.000 s avg)
|
||||
cft3s : 0.63s CPU ( 3859 calls, 0.000 s avg)
|
||||
interpolate : 0.00s CPU
|
||||
davcio : 0.01s CPU ( 29 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
@ -8,6 +8,7 @@
|
|||
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.02
|
||||
/
|
||||
&electrons
|
||||
conv_thr=1.0e-8
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
Ni 58.69 NiUS.RRKJ3.UPF
|
||||
|
|
156
tests/uspp2.ref
156
tests/uspp2.ref
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2cvs starts ...
|
||||
Today is 14Aug2007 at 10:29:23
|
||||
Today is 30Aug2007 at 17:32: 4
|
||||
|
||||
Parallel version (MPI)
|
||||
|
||||
|
@ -31,7 +31,7 @@
|
|||
number of Kohn-Sham states= 9
|
||||
kinetic-energy cutoff = 24.0000 Ry
|
||||
charge density cutoff = 288.0000 Ry
|
||||
convergence threshold = 1.0E-06
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
@ -108,7 +108,7 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 2.95 secs
|
||||
total cpu time spent up to now is 2.93 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
@ -116,7 +116,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.7
|
||||
|
||||
total cpu time spent up to now is 3.40 secs
|
||||
total cpu time spent up to now is 3.36 secs
|
||||
|
||||
total energy = -85.54715052 Ry
|
||||
Harris-Foulkes estimate = -85.80469904 Ry
|
||||
|
@ -126,7 +126,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.34E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.77 secs
|
||||
total cpu time spent up to now is 3.71 secs
|
||||
|
||||
total energy = -85.61339033 Ry
|
||||
Harris-Foulkes estimate = -85.86510793 Ry
|
||||
|
@ -136,7 +136,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.34E-03, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 4.11 secs
|
||||
total cpu time spent up to now is 4.04 secs
|
||||
|
||||
total energy = -85.71786762 Ry
|
||||
Harris-Foulkes estimate = -85.71785162 Ry
|
||||
|
@ -146,7 +146,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.75E-07, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 4.56 secs
|
||||
total cpu time spent up to now is 4.48 secs
|
||||
|
||||
total energy = -85.71843214 Ry
|
||||
Harris-Foulkes estimate = -85.71843766 Ry
|
||||
|
@ -156,7 +156,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.49E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 4.90 secs
|
||||
total cpu time spent up to now is 4.79 secs
|
||||
|
||||
total energy = -85.71843182 Ry
|
||||
Harris-Foulkes estimate = -85.71843352 Ry
|
||||
|
@ -166,132 +166,142 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.13E-08, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 5.22 secs
|
||||
total cpu time spent up to now is 5.11 secs
|
||||
|
||||
total energy = -85.71843215 Ry
|
||||
Harris-Foulkes estimate = -85.71843215 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
iteration # 7 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-10, avg # of iterations = 2.9
|
||||
|
||||
total cpu time spent up to now is 5.45 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k =-0.1250 0.1250 0.1250 ( 138 PWs) bands (ev):
|
||||
|
||||
6.4060 12.8551 13.1637 13.1637 14.2553 14.2553 37.3012 41.0704
|
||||
6.4061 12.8548 13.1633 13.1633 14.2549 14.2549 37.3013 41.0705
|
||||
43.4737
|
||||
|
||||
k =-0.3750 0.3750-0.1250 ( 140 PWs) bands (ev):
|
||||
|
||||
9.2812 12.4203 13.0911 13.4552 14.1754 15.2127 29.0373 34.7079
|
||||
41.7939
|
||||
9.2813 12.4200 13.0907 13.4548 14.1750 15.2123 29.0372 34.7079
|
||||
41.7940
|
||||
|
||||
k = 0.3750-0.3750 0.6250 ( 134 PWs) bands (ev):
|
||||
|
||||
10.5754 12.6697 13.2678 13.3997 15.1352 16.8654 22.3333 35.7400
|
||||
38.2666
|
||||
10.5753 12.6694 13.2674 13.3994 15.1348 16.8652 22.3331 35.7400
|
||||
38.2667
|
||||
|
||||
k = 0.1250-0.1250 0.3750 ( 140 PWs) bands (ev):
|
||||
|
||||
7.9840 12.3772 13.3422 13.5036 14.0817 14.5904 33.3149 38.5177
|
||||
7.9841 12.3769 13.3418 13.5032 14.0813 14.5900 33.3149 38.5178
|
||||
38.8334
|
||||
|
||||
k =-0.1250 0.6250 0.1250 ( 137 PWs) bands (ev):
|
||||
|
||||
10.1484 11.6741 13.2875 14.1494 15.0151 15.2533 30.0618 33.5440
|
||||
34.3375
|
||||
10.1484 11.6739 13.2872 14.1490 15.0146 15.2530 30.0618 33.5439
|
||||
34.3376
|
||||
|
||||
k = 0.6250-0.1250 0.8750 ( 132 PWs) bands (ev):
|
||||
|
||||
11.3297 11.7048 12.8371 14.3083 15.1333 20.5944 24.0261 27.9136
|
||||
11.3294 11.7046 12.8368 14.3079 15.1329 20.5943 24.0261 27.9135
|
||||
30.2369
|
||||
|
||||
k = 0.3750 0.1250 0.6250 ( 136 PWs) bands (ev):
|
||||
|
||||
10.9021 12.1344 12.6174 13.8466 14.7538 16.8589 25.9142 31.7175
|
||||
10.9020 12.1341 12.6171 13.8463 14.7533 16.8586 25.9141 31.7175
|
||||
35.0154
|
||||
|
||||
k =-0.1250-0.8750 0.1250 ( 131 PWs) bands (ev):
|
||||
|
||||
10.6213 11.1920 14.2756 14.8010 15.2321 18.1491 26.8889 28.1718
|
||||
31.9116
|
||||
10.6211 11.1917 14.2753 14.8006 15.2316 18.1491 26.8887 28.1719
|
||||
31.9117
|
||||
|
||||
k =-0.3750 0.3750 0.3750 ( 144 PWs) bands (ev):
|
||||
|
||||
9.8401 13.0940 13.0940 13.3993 14.8743 14.8743 24.8545 38.8342
|
||||
41.7070
|
||||
9.8400 13.0936 13.0936 13.3992 14.8738 14.8738 24.8544 38.8343
|
||||
41.7071
|
||||
|
||||
k = 0.3750-0.3750 1.1250 ( 129 PWs) bands (ev):
|
||||
|
||||
11.3846 12.0289 12.7590 13.8469 14.8243 19.2880 22.9912 29.1580
|
||||
36.4824
|
||||
11.3844 12.0286 12.7588 13.8465 14.8238 19.2878 22.9910 29.1580
|
||||
36.4825
|
||||
|
||||
the Fermi energy is 15.1623 ev
|
||||
the Fermi energy is 15.1618 ev
|
||||
|
||||
! total energy = -85.71843215 Ry
|
||||
Harris-Foulkes estimate = -85.71843215 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
! total energy = -85.71843217 Ry
|
||||
Harris-Foulkes estimate = -85.71843217 Ry
|
||||
estimated scf accuracy < 5.0E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 0.27773128 Ry
|
||||
hartree contribution = 14.36142786 Ry
|
||||
xc contribution = -29.60286089 Ry
|
||||
one-electron contribution = 0.27708503 Ry
|
||||
hartree contribution = 14.36235811 Ry
|
||||
xc contribution = -29.60314534 Ry
|
||||
ewald contribution = -70.75404435 Ry
|
||||
smearing contrib. (-TS) = -0.00068604 Ry
|
||||
smearing contrib. (-TS) = -0.00068561 Ry
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -33.71
|
||||
-0.00022915 0.00000000 0.00000000 -33.71 0.00 0.00
|
||||
0.00000000 -0.00022915 -0.00000000 0.00 -33.71 -0.00
|
||||
0.00000000 0.00000000 -0.00022915 0.00 0.00 -33.71
|
||||
total stress (Ry/bohr**3) (kbar) P= -30.72
|
||||
-0.00020884 0.00000000 -0.00000000 -30.72 0.00 -0.00
|
||||
0.00000000 -0.00020884 0.00000000 0.00 -30.72 0.00
|
||||
-0.00000000 0.00000000 -0.00020884 -0.00 0.00 -30.72
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 6.06s CPU time, 6.74s wall time
|
||||
PWSCF : 6.29s CPU time, 7.15s wall time
|
||||
|
||||
init_run : 2.64s CPU
|
||||
electrons : 2.27s CPU
|
||||
init_run : 2.62s CPU
|
||||
electrons : 2.52s CPU
|
||||
stress : 0.77s CPU
|
||||
|
||||
|
||||
electrons : 2.27s CPU
|
||||
c_bands : 0.99s CPU ( 6 calls, 0.165 s avg)
|
||||
sum_band : 0.68s CPU ( 6 calls, 0.114 s avg)
|
||||
v_of_rho : 0.06s CPU ( 7 calls, 0.009 s avg)
|
||||
v_h : 0.02s CPU ( 7 calls, 0.003 s avg)
|
||||
v_xc : 0.05s CPU ( 8 calls, 0.006 s avg)
|
||||
newd : 0.53s CPU ( 7 calls, 0.076 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
electrons : 2.52s CPU
|
||||
c_bands : 1.14s CPU ( 7 calls, 0.163 s avg)
|
||||
sum_band : 0.74s CPU ( 7 calls, 0.105 s avg)
|
||||
v_of_rho : 0.07s CPU ( 8 calls, 0.009 s avg)
|
||||
v_h : 0.02s CPU ( 8 calls, 0.003 s avg)
|
||||
v_xc : 0.06s CPU ( 9 calls, 0.006 s avg)
|
||||
newd : 0.54s CPU ( 8 calls, 0.068 s avg)
|
||||
mix_rho : 0.00s CPU ( 7 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 0.99s CPU ( 6 calls, 0.165 s avg)
|
||||
init_us_2 : 0.03s CPU ( 140 calls, 0.000 s avg)
|
||||
cegterg : 0.92s CPU ( 60 calls, 0.015 s avg)
|
||||
c_bands : 1.14s CPU ( 7 calls, 0.163 s avg)
|
||||
init_us_2 : 0.04s CPU ( 160 calls, 0.000 s avg)
|
||||
cegterg : 1.06s CPU ( 70 calls, 0.015 s avg)
|
||||
|
||||
sum_band : 0.68s CPU ( 6 calls, 0.114 s avg)
|
||||
becsum : 0.00s CPU ( 60 calls, 0.000 s avg)
|
||||
addusdens : 0.47s CPU ( 6 calls, 0.078 s avg)
|
||||
sum_band : 0.74s CPU ( 7 calls, 0.105 s avg)
|
||||
becsum : 0.00s CPU ( 70 calls, 0.000 s avg)
|
||||
addusdens : 0.49s CPU ( 7 calls, 0.070 s avg)
|
||||
|
||||
wfcrot : 0.05s CPU ( 10 calls, 0.005 s avg)
|
||||
cegterg : 0.92s CPU ( 60 calls, 0.015 s avg)
|
||||
h_psi : 0.65s CPU ( 207 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 137 calls, 0.000 s avg)
|
||||
overlap : 0.03s CPU ( 137 calls, 0.000 s avg)
|
||||
diaghg : 0.16s CPU ( 197 calls, 0.001 s avg)
|
||||
update : 0.03s CPU ( 137 calls, 0.000 s avg)
|
||||
last : 0.01s CPU ( 60 calls, 0.000 s avg)
|
||||
cegterg : 1.06s CPU ( 70 calls, 0.015 s avg)
|
||||
h_psi : 0.75s CPU ( 246 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 166 calls, 0.000 s avg)
|
||||
overlap : 0.03s CPU ( 166 calls, 0.000 s avg)
|
||||
diaghg : 0.19s CPU ( 236 calls, 0.001 s avg)
|
||||
update : 0.03s CPU ( 166 calls, 0.000 s avg)
|
||||
last : 0.01s CPU ( 70 calls, 0.000 s avg)
|
||||
|
||||
h_psi : 0.65s CPU ( 207 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 207 calls, 0.000 s avg)
|
||||
firstfft : 0.23s CPU ( 1499 calls, 0.000 s avg)
|
||||
secondfft : 0.26s CPU ( 1499 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 207 calls, 0.000 s avg)
|
||||
s_psi : 0.03s CPU ( 207 calls, 0.000 s avg)
|
||||
h_psi : 0.75s CPU ( 246 calls, 0.003 s avg)
|
||||
init : 0.00s CPU ( 246 calls, 0.000 s avg)
|
||||
firstfft : 0.27s CPU ( 1711 calls, 0.000 s avg)
|
||||
secondfft : 0.30s CPU ( 1711 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU ( 246 calls, 0.000 s avg)
|
||||
s_psi : 0.04s CPU ( 246 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.03s CPU ( 277 calls, 0.000 s avg)
|
||||
cft3 : 0.12s CPU ( 52 calls, 0.002 s avg)
|
||||
cft3s : 0.52s CPU ( 3551 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 13 calls, 0.003 s avg)
|
||||
davcio : 0.04s CPU ( 200 calls, 0.000 s avg)
|
||||
ccalbec : 0.04s CPU ( 326 calls, 0.000 s avg)
|
||||
cft3 : 0.13s CPU ( 59 calls, 0.002 s avg)
|
||||
cft3s : 0.60s CPU ( 4067 calls, 0.000 s avg)
|
||||
interpolate : 0.05s CPU ( 15 calls, 0.003 s avg)
|
||||
davcio : 0.04s CPU ( 230 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
|
|
|
@ -0,0 +1,37 @@
|
|||
&CONTROL
|
||||
calculation = "vc-relax" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 14,
|
||||
A = 3.70971016 ,
|
||||
B = 3.70971016 ,
|
||||
C = 3.70971016 ,
|
||||
cosAB = 0.49517470 ,
|
||||
cosAC = 0.49517470 ,
|
||||
cosBC = 0.49517470 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 0.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.gon.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,36 @@
|
|||
&CONTROL
|
||||
calculation = "vc-relax" ,
|
||||
dt = 150
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 0 ,
|
||||
A = 3.70971016 ,
|
||||
nat = 2 ,
|
||||
ntyp = 1 ,
|
||||
ecutwfc = 25.0 ,
|
||||
nbnd = 9 ,
|
||||
occupations = 'smearing' ,
|
||||
smearing = 'mp' ,
|
||||
degauss = 0.005
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.0d-7
|
||||
/
|
||||
&IONS
|
||||
/
|
||||
&CELL
|
||||
cell_dynamics = 'damp-w' ,
|
||||
press = 500.00 ,
|
||||
wmass = 0.00700000
|
||||
/
|
||||
CELL_PARAMETERS cubic
|
||||
0.58012956 0.00000000 0.81452422
|
||||
-0.29006459 0.50240689 0.81452422
|
||||
-0.29006459 -0.50240689 0.81452422
|
||||
ATOMIC_SPECIES
|
||||
As 74.90000 As.gon.UPF
|
||||
ATOMIC_POSITIONS crystal
|
||||
As 0.290010 0.290010 0.290010
|
||||
As -0.290010 -0.290010 -0.290010
|
||||
K_POINTS automatic
|
||||
4 4 4 1 1 1
|
File diff suppressed because it is too large
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Reference in New Issue