[Q-e-commits] r8265 - in trunk/espresso/examples/EXX_example: . reference
dalcorso at sissa.it
dalcorso at sissa.it
Mon Nov 21 18:25:23 CET 2011
Author: dalcorso
Date: 2011-11-21 18:25:23 +0100 (Mon, 21 Nov 2011)
New Revision: 8265
Added:
trunk/espresso/examples/EXX_example/reference/c.hse.1nlcc.out-80
trunk/espresso/examples/EXX_example/reference/co.hse.1nlcc.out-80
trunk/espresso/examples/EXX_example/reference/n.hse.1nlcc.out-80
trunk/espresso/examples/EXX_example/reference/n2.hse.1nlcc.out-80
trunk/espresso/examples/EXX_example/reference/o.hse.1nlcc.out-80
trunk/espresso/examples/EXX_example/reference/o2.hse.1nlcc.out-80
Modified:
trunk/espresso/examples/EXX_example/run_example
Log:
Updated EXX example to calculate the molecules with hse.
Added: trunk/espresso/examples/EXX_example/reference/c.hse.1nlcc.out-80
===================================================================
--- trunk/espresso/examples/EXX_example/reference/c.hse.1nlcc.out-80 (rev 0)
+++ trunk/espresso/examples/EXX_example/reference/c.hse.1nlcc.out-80 2011-11-21 17:25:23 UTC (rev 8265)
@@ -0,0 +1,339 @@
+
+ Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:55:37
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote.php
+
+ Parallel version (MPI), running on 1 processors
+
+ EXPERIMENTAL VERSION WITH EXACT EXCHANGE
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+ Waiting for input...
+ Reading input from stdin
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ gamma-point specific algorithms are used
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 3673 3673 917 167037 167037 20815
+ Tot 1837 1837 459
+
+
+
+ bravais-lattice index = 1
+ lattice parameter (alat) = 12.0000 a.u.
+ unit-cell volume = 1728.0000 (a.u.)^3
+ number of atoms/cell = 1
+ number of atomic types = 1
+ number of electrons = 4.00 (up: 3.00, down: 1.00)
+ number of Kohn-Sham states= 4
+ kinetic-energy cutoff = 80.0000 Ry
+ charge density cutoff = 320.0000 Ry
+ convergence threshold = 5.0E-04
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+
+ celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.000000 1.000000 0.000000 )
+ a(3) = ( 0.000000 0.000000 1.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 0.000000 )
+ b(2) = ( 0.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 0.000000 1.000000 )
+
+
+ PseudoPot. # 1 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
+ MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
+ Pseudo is Norm-conserving + core correction, Zval = 4.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1073 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ C 4.00 16.00000 ( 1.00)
+
+ Starting magnetic structure
+ atomic species magnetization
+ C 0.200
+
+ No symmetry found
+ (note: 47 additional sym.ops. were found but ignored
+ their fractional transations are incommensurate with FFT grid)
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
+
+ number of k points= 2
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+ k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+
+ Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
+
+ Largest allocated arrays est. size (Mb) dimensions
+ Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
+ NL pseudopotentials 1.27 Mb ( 10408, 8)
+ Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
+ Each G-vector array 0.64 Mb ( 83519)
+ G-vector shells 0.01 Mb ( 975)
+ Largest temporary arrays est. size (Mb) dimensions
+ Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
+ Each subspace H/S matrix 0.00 Mb ( 16, 16)
+ Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
+ Arrays for rho mixing 45.56 Mb ( 373248, 8)
+
+ Check: negative/imaginary core charge= -0.000030 0.000000
+
+ Initial potential from superposition of free atoms
+
+ starting charge 3.99996, renormalised to 4.00000
+
+ negative rho (up, down): 0.532E-06 0.355E-06
+ Starting wfc are 4 atomic wfcs
+
+ total cpu time spent up to now is 1.5 secs
+
+ per-process dynamical memory: 83.7 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 1.0
+
+ negative rho (up, down): 0.332E-07 0.784E-07
+
+ total cpu time spent up to now is 2.9 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -13.7963 -5.2656 -5.2650 -5.2644
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -12.6317 -4.2311 -4.2307 -4.2301
+
+! total energy = -11.85890076 Ry
+ Harris-Foulkes estimate = -11.82107130 Ry
+ estimated scf accuracy < 0.05337063 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -9.16229708 Ry
+ hartree contribution = 5.16121588 Ry
+ xc contribution = -4.05528154 Ry
+ ewald contribution = -3.78306331 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.01947472 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.00 Bohr mag/cell
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.33E-03, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 4.3 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -14.0625 -5.6235 -5.6232 -5.3245
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -11.8739 -4.1897 -3.1905 -3.1895
+
+! total energy = -11.86603994 Ry
+ Harris-Foulkes estimate = -11.86089580 Ry
+ estimated scf accuracy < 0.00501892 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -9.19283788 Ry
+ hartree contribution = 5.24412713 Ry
+ xc contribution = -4.13425359 Ry
+ ewald contribution = -3.78306331 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.00001230 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.00 Bohr mag/cell
+
+ iteration # 3 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.25E-04, avg # of iterations = 1.5
+
+ total cpu time spent up to now is 5.6 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -13.9616 -5.6022 -5.6019 -5.0954
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -11.3642 -4.0514 -2.5607 -2.5598
+ EXX: now go back to refine exchange calculation
+ -1.1759192261888298
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.25E-04, avg # of iterations = 2.0
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 2.46E-06, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 13.9 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -15.8332 -6.7794 -6.7789 -3.9666
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -12.3439 -2.9970 -1.5421 -1.5413
+ -1.1759192261888298 -1.1791566282264065 -1.1825472598828355
+ est. exchange err (dexx) = 0.00007661 Ry
+
+! total energy = -11.61677064 Ry
+ Harris-Foulkes estimate = -11.61677758 Ry
+ estimated scf accuracy < 0.00010005 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -10.37386445 Ry
+ hartree contribution = 5.25150455 Ry
+ xc contribution = -3.29923043 Ry
+ ewald contribution = -3.78306331 Ry
+ - averaged Fock potential = 1.17915663 Ry
+ + Fock energy = -0.59127363 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.01 Bohr mag/cell
+
+ convergence has been achieved in 1 iterations
+
+ Forces acting on atoms (Ry/au):
+
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+
+ Total force = 0.000000 Total SCF correction = 0.000109
+
+ Writing output data file c.save
+
+ init_run : 1.44s CPU 1.48s WALL ( 1 calls)
+ electrons : 12.48s CPU 12.88s WALL ( 1 calls)
+ forces : 1.71s CPU 1.73s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
+ potinit : 1.06s CPU 1.08s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 4.49s CPU 4.59s WALL ( 5 calls)
+ sum_band : 0.52s CPU 0.52s WALL ( 5 calls)
+ v_of_rho : 6.94s CPU 7.00s WALL ( 6 calls)
+ mix_rho : 0.09s CPU 0.10s WALL ( 5 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.07s CPU 0.07s WALL ( 24 calls)
+ regterg : 4.44s CPU 4.53s WALL ( 10 calls)
+
+ Called by *egterg:
+ h_psi : 4.45s CPU 4.54s WALL ( 27 calls)
+ g_psi : 0.01s CPU 0.01s WALL ( 15 calls)
+ rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
+
+ Called by h_psi:
+ add_vuspsi : 0.02s CPU 0.02s WALL ( 27 calls)
+
+ General routines
+ calbec : 0.02s CPU 0.03s WALL ( 35 calls)
+ fft : 1.64s CPU 1.64s WALL ( 137 calls)
+ ffts : 1.97s CPU 1.98s WALL ( 164 calls)
+ fftw : 2.23s CPU 2.23s WALL ( 246 calls)
+ davcio : 0.00s CPU 0.01s WALL ( 44 calls)
+
+ Parallel routines
+ EXX routines
+ exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
+ exxinit : 0.17s CPU 0.18s WALL ( 2 calls)
+ vexx : 3.34s CPU 3.43s WALL ( 12 calls)
+ exxen2 : 1.15s CPU 1.15s WALL ( 3 calls)
+
+ PWSCF : 15.72s CPU 16.36s WALL
+
+
+ This run was terminated on: 17:55:53 21Nov2011
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
Added: trunk/espresso/examples/EXX_example/reference/co.hse.1nlcc.out-80
===================================================================
--- trunk/espresso/examples/EXX_example/reference/co.hse.1nlcc.out-80 (rev 0)
+++ trunk/espresso/examples/EXX_example/reference/co.hse.1nlcc.out-80 2011-11-21 17:25:23 UTC (rev 8265)
@@ -0,0 +1,364 @@
+
+ Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:56:57
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote.php
+
+ Parallel version (MPI), running on 1 processors
+
+ EXPERIMENTAL VERSION WITH EXACT EXCHANGE
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+ Waiting for input...
+ Reading input from stdin
+Warning: card &IONS ignored
+Warning: card / ignored
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ gamma-point specific algorithms are used
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 3673 3673 917 167037 167037 20815
+ Tot 1837 1837 459
+
+
+
+ bravais-lattice index = 1
+ lattice parameter (alat) = 12.0000 a.u.
+ unit-cell volume = 1728.0000 (a.u.)^3
+ number of atoms/cell = 2
+ number of atomic types = 2
+ number of electrons = 10.00
+ number of Kohn-Sham states= 8
+ kinetic-energy cutoff = 80.0000 Ry
+ charge density cutoff = 320.0000 Ry
+ convergence threshold = 5.0E-04
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+
+ celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.000000 1.000000 0.000000 )
+ a(3) = ( 0.000000 0.000000 1.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 0.000000 )
+ b(2) = ( 0.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 0.000000 1.000000 )
+
+
+ PseudoPot. # 1 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
+ MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
+ Pseudo is Norm-conserving + core correction, Zval = 4.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1073 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ PseudoPot. # 2 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
+ MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1095 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ C 4.00 16.00000 ( 1.00)
+ O 6.00 16.00000 ( 1.00)
+
+ 6 Sym. Ops. (no inversion) found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 C tau( 1) = ( 0.0512746 0.0512746 0.0512746 )
+ 2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 )
+
+ number of k points= 1
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
+
+ Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
+
+ Largest allocated arrays est. size (Mb) dimensions
+ Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
+ NL pseudopotentials 2.54 Mb ( 10408, 16)
+ Each V/rho on FFT grid 5.70 Mb ( 373248)
+ Each G-vector array 0.64 Mb ( 83519)
+ G-vector shells 0.01 Mb ( 975)
+ Largest temporary arrays est. size (Mb) dimensions
+ Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
+ Each subspace H/S matrix 0.01 Mb ( 32, 32)
+ Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
+ Arrays for rho mixing 45.56 Mb ( 373248, 8)
+
+ Check: negative/imaginary core charge= -0.000167 0.000000
+
+ Initial potential from superposition of free atoms
+ Check: negative starting charge= -0.000103
+
+ starting charge 9.99996, renormalised to 10.00000
+
+ negative rho (up, down): 0.103E-03 0.000E+00
+ Starting wfc are 8 atomic wfcs
+
+ total cpu time spent up to now is 1.2 secs
+
+ per-process dynamical memory: 59.3 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 6.0
+
+ negative rho (up, down): 0.123E-04 0.000E+00
+
+ total cpu time spent up to now is 2.3 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -31.3472 -15.4362 -12.9167 -12.9167 -9.8191 -2.5484 -2.5484 -1.5477
+
+ highest occupied, lowest unoccupied level (ev): -9.8191 -2.5484
+
+! total energy = -46.43592510 Ry
+ Harris-Foulkes estimate = -46.53132574 Ry
+ estimated scf accuracy < 0.15604071 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -67.96315882 Ry
+ hartree contribution = 35.36824211 Ry
+ xc contribution = -13.72736374 Ry
+ ewald contribution = -0.86801365 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = 0.75436899 Ry
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.56E-03, avg # of iterations = 2.0
+
+ negative rho (up, down): 0.117E-05 0.000E+00
+
+ total cpu time spent up to now is 3.2 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -27.6263 -12.3993 -10.2152 -10.2152 -8.3870 -1.4941 -1.0373 -1.0373
+
+ highest occupied, lowest unoccupied level (ev): -8.3870 -1.4941
+
+! total energy = -46.43481331 Ry
+ Harris-Foulkes estimate = -46.50818277 Ry
+ estimated scf accuracy < 0.14289898 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -65.36658280 Ry
+ hartree contribution = 34.54934930 Ry
+ xc contribution = -13.58147502 Ry
+ ewald contribution = -0.86801365 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -1.16809113 Ry
+
+ iteration # 3 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.43E-03, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 4.0 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -29.0396 -13.8828 -11.4508 -11.4508 -8.1323 -1.5016 -1.3181 -1.3181
+
+ highest occupied, lowest unoccupied level (ev): -8.1323 -1.5016
+
+! total energy = -46.47218791 Ry
+ Harris-Foulkes estimate = -46.48383527 Ry
+ estimated scf accuracy < 0.03091612 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -67.07998479 Ry
+ hartree contribution = 34.60903495 Ry
+ xc contribution = -13.58723955 Ry
+ ewald contribution = -0.86801365 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = 0.45401513 Ry
+
+ iteration # 4 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 3.09E-04, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 4.7 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -28.8898 -13.5677 -11.2955 -11.2955 -8.4815 -1.5048 -1.4901 -1.4901
+
+ highest occupied, lowest unoccupied level (ev): -8.4815 -1.5048
+ EXX: now go back to refine exchange calculation
+ -4.0525543195188058
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 3.09E-04, avg # of iterations = 2.0
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 1.00E-05, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 14.2 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -31.7059 -15.2433 -12.4077 -12.4077 -9.6263 -1.2261 -0.5751 -0.5751
+
+ highest occupied, lowest unoccupied level (ev): -9.6263 -1.2261
+
+! total energy = -45.64680172 Ry
+ Harris-Foulkes estimate = -45.64735928 Ry
+ estimated scf accuracy < 0.00101034 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -70.71249204 Ry
+ hartree contribution = 34.65168530 Ry
+ xc contribution = -10.72693627 Ry
+ ewald contribution = -0.86801365 Ry
+ - averaged Fock potential = 4.05246773 Ry
+ + Fock energy = -2.02627716 Ry
+ scf correction = -0.01732222 Ry
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.01E-05, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 18.6 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -31.8017 -15.3194 -12.4754 -12.4754 -9.6937 -1.2274 -0.6295 -0.6295
+
+ highest occupied, lowest unoccupied level (ev): -9.6937 -1.2274
+ -4.0525543195188058 -4.0574367671794755 -4.0628617789316941
+ est. exchange err (dexx) = 0.00027128 Ry
+
+! total energy = -45.64720309 Ry
+ Harris-Foulkes estimate = -45.64722350 Ry
+ estimated scf accuracy < 0.00008116 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -70.80416716 Ry
+ hartree contribution = 34.73644192 Ry
+ xc contribution = -10.73747008 Ry
+ ewald contribution = -0.86801365 Ry
+ - averaged Fock potential = 4.05743677 Ry
+ + Fock energy = -2.03143089 Ry
+
+ convergence has been achieved in 2 iterations
+
+ Forces acting on atoms (Ry/au):
+
+ atom 1 type 1 force = -0.00655639 -0.00655639 -0.00655639
+ atom 2 type 2 force = 0.00655639 0.00655639 0.00655639
+
+ Total force = 0.016060 Total SCF correction = 0.008133
+ SCF correction compared to forces is large: reduce conv_thr to get better values
+
+ Writing output data file co.save
+
+ init_run : 1.06s CPU 1.13s WALL ( 1 calls)
+ electrons : 17.55s CPU 18.22s WALL ( 1 calls)
+ forces : 1.10s CPU 1.10s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
+ potinit : 0.46s CPU 0.47s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 9.91s CPU 10.01s WALL ( 7 calls)
+ sum_band : 0.52s CPU 0.52s WALL ( 7 calls)
+ v_of_rho : 4.54s CPU 4.61s WALL ( 8 calls)
+ mix_rho : 0.09s CPU 0.10s WALL ( 7 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.06s CPU 0.06s WALL ( 15 calls)
+ regterg : 9.84s CPU 9.94s WALL ( 7 calls)
+
+ Called by *egterg:
+ h_psi : 9.72s CPU 9.82s WALL ( 26 calls)
+ g_psi : 0.01s CPU 0.01s WALL ( 18 calls)
+ rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
+
+ Called by h_psi:
+ add_vuspsi : 0.05s CPU 0.06s WALL ( 26 calls)
+
+ General routines
+ calbec : 0.07s CPU 0.07s WALL ( 30 calls)
+ fft : 1.15s CPU 1.17s WALL ( 96 calls)
+ ffts : 5.58s CPU 5.58s WALL ( 462 calls)
+ fftw : 3.19s CPU 3.20s WALL ( 352 calls)
+ davcio : 0.00s CPU 0.01s WALL ( 6 calls)
+
+ Parallel routines
+ EXX routines
+ exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
+ exxinit : 0.16s CPU 0.18s WALL ( 2 calls)
+ vexx : 7.99s CPU 8.08s WALL ( 10 calls)
+ exxen2 : 2.61s CPU 2.62s WALL ( 4 calls)
+
+ PWSCF : 19.79s CPU 20.72s WALL
+
+
+ This run was terminated on: 17:57:18 21Nov2011
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
Added: trunk/espresso/examples/EXX_example/reference/n.hse.1nlcc.out-80
===================================================================
--- trunk/espresso/examples/EXX_example/reference/n.hse.1nlcc.out-80 (rev 0)
+++ trunk/espresso/examples/EXX_example/reference/n.hse.1nlcc.out-80 2011-11-21 17:25:23 UTC (rev 8265)
@@ -0,0 +1,462 @@
+
+ Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:55:54
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote.php
+
+ Parallel version (MPI), running on 1 processors
+
+ EXPERIMENTAL VERSION WITH EXACT EXCHANGE
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+ Waiting for input...
+ Reading input from stdin
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ gamma-point specific algorithms are used
+ Message from routine setup:
+ the system is metallic, specify occupations
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 3673 3673 917 167037 167037 20815
+ Tot 1837 1837 459
+
+
+
+ bravais-lattice index = 1
+ lattice parameter (alat) = 12.0000 a.u.
+ unit-cell volume = 1728.0000 (a.u.)^3
+ number of atoms/cell = 1
+ number of atomic types = 1
+ number of electrons = 5.00 (up: 4.00, down: 1.00)
+ number of Kohn-Sham states= 4
+ kinetic-energy cutoff = 80.0000 Ry
+ charge density cutoff = 320.0000 Ry
+ convergence threshold = 5.0E-05
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+
+ celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.000000 1.000000 0.000000 )
+ a(3) = ( 0.000000 0.000000 1.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 0.000000 )
+ b(2) = ( 0.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 0.000000 1.000000 )
+
+
+ PseudoPot. # 1 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
+ MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
+ Pseudo is Norm-conserving + core correction, Zval = 5.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1085 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ N 5.00 16.00000 ( 1.00)
+
+ Starting magnetic structure
+ atomic species magnetization
+ N 0.200
+
+ No symmetry found
+ (note: 47 additional sym.ops. were found but ignored
+ their fractional transations are incommensurate with FFT grid)
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
+
+ number of k points= 2
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+ k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+
+ Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
+
+ Largest allocated arrays est. size (Mb) dimensions
+ Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
+ NL pseudopotentials 1.27 Mb ( 10408, 8)
+ Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
+ Each G-vector array 0.64 Mb ( 83519)
+ G-vector shells 0.01 Mb ( 975)
+ Largest temporary arrays est. size (Mb) dimensions
+ Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
+ Each subspace H/S matrix 0.00 Mb ( 16, 16)
+ Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
+ Arrays for rho mixing 45.56 Mb ( 373248, 8)
+
+ Check: negative/imaginary core charge= -0.000076 0.000000
+
+ Initial potential from superposition of free atoms
+
+ starting charge 4.99999, renormalised to 5.00000
+
+ negative rho (up, down): 0.308E-04 0.206E-04
+ Starting wfc are 4 atomic wfcs
+
+ total cpu time spent up to now is 1.4 secs
+
+ per-process dynamical memory: 83.7 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 1.0
+
+ negative rho (up, down): 0.242E-05 0.587E-05
+
+ total cpu time spent up to now is 2.8 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -18.8118 -7.2739 -7.2728 -7.2723
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -17.2469 -5.8689 -5.8676 -5.8659
+
+! total energy = -21.04676070 Ry
+ Harris-Foulkes estimate = -20.95213962 Ry
+ estimated scf accuracy < 0.05041183 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -19.37942366 Ry
+ hartree contribution = 10.59558397 Ry
+ xc contribution = -6.29470170 Ry
+ ewald contribution = -5.91103642 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.05718288 Ry
+
+ total magnetization = 3.00 Bohr mag/cell
+ absolute magnetization = 3.00 Bohr mag/cell
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.01E-03, avg # of iterations = 1.0
+
+ negative rho (up, down): 0.134E-08 0.381E-06
+
+ total cpu time spent up to now is 4.2 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -19.5389 -7.9707 -7.9692 -7.9678
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -15.8722 -4.6197 -4.6166 -4.6135
+
+! total energy = -21.05948994 Ry
+ Harris-Foulkes estimate = -21.04869415 Ry
+ estimated scf accuracy < 0.00717570 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -19.49061307 Ry
+ hartree contribution = 10.78764836 Ry
+ xc contribution = -6.44411370 Ry
+ ewald contribution = -5.91103642 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.00137511 Ry
+
+ total magnetization = 3.00 Bohr mag/cell
+ absolute magnetization = 3.00 Bohr mag/cell
+
+ iteration # 3 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.44E-04, avg # of iterations = 1.5
+
+ negative rho (up, down): 0.316E-09 0.442E-07
+
+ total cpu time spent up to now is 5.7 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -19.4238 -7.8573 -7.8558 -7.8544
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -14.7066 -3.5974 -3.5945 -3.5908
+
+! total energy = -21.05997336 Ry
+ Harris-Foulkes estimate = -21.06008118 Ry
+ estimated scf accuracy < 0.00017041 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -19.44501930 Ry
+ hartree contribution = 10.74974305 Ry
+ xc contribution = -6.43185951 Ry
+ ewald contribution = -5.91103642 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.02180118 Ry
+
+ total magnetization = 3.00 Bohr mag/cell
+ absolute magnetization = 3.00 Bohr mag/cell
+
+ iteration # 4 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 3.41E-06, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 7.0 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -19.5158 -7.9454 -7.9440 -7.9425
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -14.8107 -3.6930 -3.6899 -3.6864
+ EXX: now go back to refine exchange calculation
+ -1.9627311187737080
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 3.41E-06, avg # of iterations = 3.5
+
+ total cpu time spent up to now is 14.6 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -22.3494 -9.4641 -9.4627 -9.4615
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -16.0184 -2.4095 -2.4065 -2.4049
+
+! total energy = -20.68288260 Ry
+ Harris-Foulkes estimate = -20.68291332 Ry
+ estimated scf accuracy < 0.00014127 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -21.45007510 Ry
+ hartree contribution = 10.76446039 Ry
+ xc contribution = -5.07350824 Ry
+ ewald contribution = -5.91103642 Ry
+ - averaged Fock potential = 1.96560286 Ry
+ + Fock energy = -0.98136556 Ry
+ scf correction = 0.00591122 Ry
+
+ total magnetization = 3.00 Bohr mag/cell
+ absolute magnetization = 3.00 Bohr mag/cell
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 2.83E-06, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 18.0 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -22.3119 -9.4300 -9.4286 -9.4272
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -15.9736 -2.3727 -2.3699 -2.3684
+ -1.9627311187737080 -1.9656916802639135 -1.9687942314903133
+ est. exchange err (dexx) = 0.00007099 Ry
+
+! total energy = -20.68295809 Ry
+ Harris-Foulkes estimate = -20.68295525 Ry
+ estimated scf accuracy < 0.00001007 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -21.45114463 Ry
+ hartree contribution = 10.77265441 Ry
+ xc contribution = -5.07472603 Ry
+ ewald contribution = -5.91103642 Ry
+ - averaged Fock potential = 1.96569168 Ry
+ + Fock energy = -0.98439712 Ry
+
+ total magnetization = 3.00 Bohr mag/cell
+ absolute magnetization = 3.00 Bohr mag/cell
+ NOW GO BACK TO REFINE HYBRID CALCULATION
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 2.83E-06, avg # of iterations = 1.0
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 8.09E-09, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 24.1 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -22.3121 -9.4197 -9.4184 -9.4170
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -15.9473 -2.3538 -2.3511 -2.3496
+ -1.9687942314903133 -1.9691183125646821 -1.9694430117356339
+ est. exchange err (dexx) = 0.00000031 Ry
+
+! total energy = -20.68296107 Ry
+ Harris-Foulkes estimate = -20.68296208 Ry
+ estimated scf accuracy < 0.00000043 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -21.45683377 Ry
+ hartree contribution = 10.77593808 Ry
+ xc contribution = -5.07542578 Ry
+ ewald contribution = -5.91103642 Ry
+ - averaged Fock potential = 1.96911831 Ry
+ + Fock energy = -0.98472151 Ry
+
+ total magnetization = 3.00 Bohr mag/cell
+ absolute magnetization = 3.00 Bohr mag/cell
+
+ convergence has been achieved in 1 iterations
+
+ Forces acting on atoms (Ry/au):
+
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+
+ Total force = 0.000000 Total SCF correction = 0.000010
+
+ Writing output data file n.save
+
+ init_run : 1.39s CPU 1.42s WALL ( 1 calls)
+ electrons : 22.27s CPU 23.08s WALL ( 1 calls)
+ forces : 1.60s CPU 1.62s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
+ potinit : 1.00s CPU 1.03s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 8.91s CPU 9.08s WALL ( 8 calls)
+ sum_band : 0.84s CPU 0.85s WALL ( 8 calls)
+ v_of_rho : 10.50s CPU 10.62s WALL ( 9 calls)
+ mix_rho : 0.18s CPU 0.20s WALL ( 8 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.10s CPU 0.10s WALL ( 36 calls)
+ regterg : 8.82s CPU 8.97s WALL ( 16 calls)
+
+ Called by *egterg:
+ h_psi : 8.77s CPU 8.92s WALL ( 44 calls)
+ g_psi : 0.01s CPU 0.01s WALL ( 26 calls)
+ rdiaghg : 0.00s CPU 0.00s WALL ( 36 calls)
+
+ Called by h_psi:
+ add_vuspsi : 0.04s CPU 0.03s WALL ( 44 calls)
+
+ General routines
+ calbec : 0.03s CPU 0.04s WALL ( 52 calls)
+ fft : 2.39s CPU 2.40s WALL ( 198 calls)
+ ffts : 4.07s CPU 4.08s WALL ( 336 calls)
+ fftw : 4.03s CPU 4.04s WALL ( 442 calls)
+ davcio : 0.00s CPU 0.03s WALL ( 70 calls)
+
+ Parallel routines
+ EXX routines
+ exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
+ exxinit : 0.24s CPU 0.26s WALL ( 3 calls)
+ vexx : 6.93s CPU 7.07s WALL ( 23 calls)
+ exxen2 : 2.31s CPU 2.33s WALL ( 6 calls)
+
+ PWSCF : 25.34s CPU 26.44s WALL
+
+
+ This run was terminated on: 17:56:20 21Nov2011
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
Added: trunk/espresso/examples/EXX_example/reference/n2.hse.1nlcc.out-80
===================================================================
--- trunk/espresso/examples/EXX_example/reference/n2.hse.1nlcc.out-80 (rev 0)
+++ trunk/espresso/examples/EXX_example/reference/n2.hse.1nlcc.out-80 2011-11-21 17:25:23 UTC (rev 8265)
@@ -0,0 +1,383 @@
+
+ Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:56:20
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote.php
+
+ Parallel version (MPI), running on 1 processors
+
+ EXPERIMENTAL VERSION WITH EXACT EXCHANGE
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+ Waiting for input...
+ Reading input from stdin
+Warning: card &IONS ignored
+Warning: card / ignored
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ gamma-point specific algorithms are used
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 3673 3673 917 167037 167037 20815
+ Tot 1837 1837 459
+
+
+
+ bravais-lattice index = 1
+ lattice parameter (alat) = 12.0000 a.u.
+ unit-cell volume = 1728.0000 (a.u.)^3
+ number of atoms/cell = 2
+ number of atomic types = 1
+ number of electrons = 10.00
+ number of Kohn-Sham states= 8
+ kinetic-energy cutoff = 80.0000 Ry
+ charge density cutoff = 320.0000 Ry
+ convergence threshold = 1.0E-04
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+
+ celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.000000 1.000000 0.000000 )
+ a(3) = ( 0.000000 0.000000 1.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 0.000000 )
+ b(2) = ( 0.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 0.000000 1.000000 )
+
+
+ PseudoPot. # 1 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3
+ MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56
+ Pseudo is Norm-conserving + core correction, Zval = 5.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1085 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ N 5.00 16.00000 ( 1.00)
+
+ 12 Sym. Ops., with inversion, found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 N tau( 1) = ( 0.0499045 0.0499045 0.0499045 )
+ 2 N tau( 2) = ( -0.0499045 -0.0499045 -0.0499045 )
+
+ number of k points= 1
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
+
+ Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
+
+ Largest allocated arrays est. size (Mb) dimensions
+ Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
+ NL pseudopotentials 2.54 Mb ( 10408, 16)
+ Each V/rho on FFT grid 5.70 Mb ( 373248)
+ Each G-vector array 0.64 Mb ( 83519)
+ G-vector shells 0.01 Mb ( 975)
+ Largest temporary arrays est. size (Mb) dimensions
+ Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
+ Each subspace H/S matrix 0.01 Mb ( 32, 32)
+ Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
+ Arrays for rho mixing 45.56 Mb ( 373248, 8)
+
+ Check: negative/imaginary core charge= -0.000107 0.000000
+
+ Initial potential from superposition of free atoms
+
+ starting charge 9.99999, renormalised to 10.00000
+
+ negative rho (up, down): 0.346E-04 0.000E+00
+ Starting wfc are 8 atomic wfcs
+
+ total cpu time spent up to now is 0.9 secs
+
+ per-process dynamical memory: 56.8 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 6.0
+
+ negative rho (up, down): 0.579E-05 0.000E+00
+
+ total cpu time spent up to now is 1.8 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -30.5765 -14.4414 -12.6941 -12.6941 -11.6513 -2.8011 -2.8011 -1.2775
+
+ highest occupied, lowest unoccupied level (ev): -11.6513 -2.8011
+
+! total energy = -42.85094312 Ry
+ Harris-Foulkes estimate = -42.94419743 Ry
+ estimated scf accuracy < 0.15199183 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -64.27888378 Ry
+ hartree contribution = 33.27455809 Ry
+ xc contribution = -13.26143847 Ry
+ ewald contribution = 0.71134791 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = 0.70347313 Ry
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.52E-03, avg # of iterations = 2.0
+
+ negative rho (up, down): 0.157E-07 0.000E+00
+
+ total cpu time spent up to now is 2.7 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -26.9305 -12.3032 -10.3375 -10.3375 -9.1226 -1.2142 -0.8475 -0.8475
+
+ highest occupied, lowest unoccupied level (ev): -9.1226 -1.2142
+
+! total energy = -42.87826488 Ry
+ Harris-Foulkes estimate = -42.88493920 Ry
+ estimated scf accuracy < 0.01133639 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -62.89713942 Ry
+ hartree contribution = 32.74381068 Ry
+ xc contribution = -13.15436946 Ry
+ ewald contribution = 0.71134791 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.28191460 Ry
+
+ iteration # 3 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.13E-04, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 3.6 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -27.8059 -12.8597 -11.0319 -11.0319 -9.6969 -1.4074 -1.4074 -1.2306
+
+ highest occupied, lowest unoccupied level (ev): -9.6969 -1.4074
+
+! total energy = -42.88040140 Ry
+ Harris-Foulkes estimate = -42.88064219 Ry
+ estimated scf accuracy < 0.00051284 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -63.29401226 Ry
+ hartree contribution = 32.82355631 Ry
+ xc contribution = -13.16911475 Ry
+ ewald contribution = 0.71134791 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = 0.04782139 Ry
+
+ iteration # 4 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 5.13E-06, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 4.3 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -27.6571 -12.7775 -10.9499 -10.9499 -9.5902 -1.3431 -1.3431 -1.2269
+
+ highest occupied, lowest unoccupied level (ev): -9.5902 -1.3431
+ EXX: now go back to refine exchange calculation
+ -3.8673806718052566
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 5.13E-06, avg # of iterations = 5.0
+
+ total cpu time spent up to now is 12.9 secs
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -30.4779 -14.4816 -12.0089 -12.0089 -10.9929 -1.0074 -0.3782 -0.3782
+
+ highest occupied, lowest unoccupied level (ev): -10.9929 -1.0074
+
+! total energy = -42.06936396 Ry
+ Harris-Foulkes estimate = -42.06988407 Ry
+ estimated scf accuracy < 0.00090262 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -67.03353759 Ry
+ hartree contribution = 32.74251910 Ry
+ xc contribution = -10.40037054 Ry
+ ewald contribution = 0.71134791 Ry
+ - averaged Fock potential = 3.86592991 Ry
+ + Fock energy = -1.93369034 Ry
+ scf correction = -0.02301318 Ry
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 9.03E-06, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 17.3 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -30.5761 -14.5831 -12.0935 -12.0935 -11.0995 -1.0092 -0.4558 -0.4558
+
+ highest occupied, lowest unoccupied level (ev): -11.0995 -1.0092
+ -3.8673806718052566 -3.8704837534791134 -3.8740009124941217
+ est. exchange err (dexx) = 0.00020704 Ry
+
+! total energy = -42.06970580 Ry
+ Harris-Foulkes estimate = -42.06971829 Ry
+ estimated scf accuracy < 0.00005522 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -67.11692706 Ry
+ hartree contribution = 32.81161961 Ry
+ xc contribution = -10.40922956 Ry
+ ewald contribution = 0.71134791 Ry
+ - averaged Fock potential = 3.87048375 Ry
+ + Fock energy = -1.93700046 Ry
+ NOW GO BACK TO REFINE HYBRID CALCULATION
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 9.03E-06, avg # of iterations = 1.0
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 2.89E-07, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 24.4 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -30.4731 -14.5130 -12.0042 -12.0042 -11.0297 -1.0077 -0.3809 -0.3809
+
+ highest occupied, lowest unoccupied level (ev): -11.0297 -1.0077
+ -3.8740009124941217 -3.8721040771666040 -3.8702160724524322
+ est. exchange err (dexx) = 0.00000442 Ry
+
+! total energy = -42.06972077 Ry
+ Harris-Foulkes estimate = -42.06974974 Ry
+ estimated scf accuracy < 0.00002920 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -67.08097970 Ry
+ hartree contribution = 32.76481254 Ry
+ xc contribution = -10.40189756 Ry
+ ewald contribution = 0.71134791 Ry
+ - averaged Fock potential = 3.87210408 Ry
+ + Fock energy = -1.93510804 Ry
+
+ convergence has been achieved in 1 iterations
+
+ Forces acting on atoms (Ry/au):
+
+ atom 1 type 1 force = -0.02200006 -0.02200006 -0.02200006
+ atom 2 type 1 force = 0.02200006 0.02200006 0.02200006
+
+ Total force = 0.053889 Total SCF correction = 0.009336
+ SCF correction compared to forces is large: reduce conv_thr to get better values
+
+ Writing output data file n2.save
+
+ init_run : 0.82s CPU 0.84s WALL ( 1 calls)
+ electrons : 23.76s CPU 24.24s WALL ( 1 calls)
+ forces : 1.03s CPU 1.03s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
+ potinit : 0.44s CPU 0.45s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 13.91s CPU 14.02s WALL ( 8 calls)
+ sum_band : 0.58s CPU 0.58s WALL ( 8 calls)
+ v_of_rho : 5.41s CPU 5.47s WALL ( 9 calls)
+ mix_rho : 0.09s CPU 0.10s WALL ( 8 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.05s CPU 0.05s WALL ( 17 calls)
+ regterg : 13.84s CPU 13.95s WALL ( 8 calls)
+
+ Called by *egterg:
+ h_psi : 13.67s CPU 13.76s WALL ( 30 calls)
+ g_psi : 0.01s CPU 0.01s WALL ( 21 calls)
+ rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
+
+ Called by h_psi:
+ add_vuspsi : 0.07s CPU 0.07s WALL ( 30 calls)
+
+ General routines
+ calbec : 0.08s CPU 0.08s WALL ( 34 calls)
+ fft : 1.27s CPU 1.28s WALL ( 106 calls)
+ ffts : 8.11s CPU 8.12s WALL ( 672 calls)
+ fftw : 4.22s CPU 4.21s WALL ( 466 calls)
+ davcio : 0.00s CPU 0.01s WALL ( 7 calls)
+
+ Parallel routines
+ EXX routines
+ exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
+ exxinit : 0.24s CPU 0.26s WALL ( 3 calls)
+ vexx : 11.55s CPU 11.65s WALL ( 13 calls)
+ exxen2 : 3.81s CPU 3.81s WALL ( 6 calls)
+
+ PWSCF : 25.67s CPU 36.40s WALL
+
+
+ This run was terminated on: 17:56:57 21Nov2011
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
Added: trunk/espresso/examples/EXX_example/reference/o.hse.1nlcc.out-80
===================================================================
--- trunk/espresso/examples/EXX_example/reference/o.hse.1nlcc.out-80 (rev 0)
+++ trunk/espresso/examples/EXX_example/reference/o.hse.1nlcc.out-80 2011-11-21 17:25:23 UTC (rev 8265)
@@ -0,0 +1,343 @@
+
+ Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:55:21
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote.php
+
+ Parallel version (MPI), running on 1 processors
+
+ EXPERIMENTAL VERSION WITH EXACT EXCHANGE
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+ Waiting for input...
+ Reading input from stdin
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ gamma-point specific algorithms are used
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 3673 3673 917 167037 167037 20815
+ Tot 1837 1837 459
+
+
+
+ bravais-lattice index = 1
+ lattice parameter (alat) = 12.0000 a.u.
+ unit-cell volume = 1728.0000 (a.u.)^3
+ number of atoms/cell = 1
+ number of atomic types = 1
+ number of electrons = 6.00 (up: 4.00, down: 2.00)
+ number of Kohn-Sham states= 4
+ kinetic-energy cutoff = 80.0000 Ry
+ charge density cutoff = 320.0000 Ry
+ convergence threshold = 5.0E-04
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+
+ celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.000000 1.000000 0.000000 )
+ a(3) = ( 0.000000 0.000000 1.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 0.000000 )
+ b(2) = ( 0.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 0.000000 1.000000 )
+
+
+ PseudoPot. # 1 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
+ MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1095 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ O 6.00 16.00000 ( 1.00)
+
+ Starting magnetic structure
+ atomic species magnetization
+ O 0.200
+
+ No symmetry found
+ (note: 47 additional sym.ops. were found but ignored
+ their fractional transations are incommensurate with FFT grid)
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 O tau( 1) = ( 0.0157477 0.0314954 0.0472432 )
+
+ number of k points= 2
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+ k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+
+ Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
+
+ Largest allocated arrays est. size (Mb) dimensions
+ Kohn-Sham Wavefunctions 0.64 Mb ( 10408, 4)
+ NL pseudopotentials 1.27 Mb ( 10408, 8)
+ Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
+ Each G-vector array 0.64 Mb ( 83519)
+ G-vector shells 0.01 Mb ( 975)
+ Largest temporary arrays est. size (Mb) dimensions
+ Auxiliary wavefunctions 1.27 Mb ( 10408, 16)
+ Each subspace H/S matrix 0.00 Mb ( 16, 16)
+ Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
+ Arrays for rho mixing 45.56 Mb ( 373248, 8)
+
+ Check: negative/imaginary core charge= -0.000167 0.000000
+
+ Initial potential from superposition of free atoms
+ Check: negative starting charge=(component1): -0.000329
+ Check: negative starting charge=(component2): -0.000219
+
+ starting charge 6.00000, renormalised to 6.00000
+
+ negative rho (up, down): 0.329E-03 0.219E-03
+ Starting wfc are 4 atomic wfcs
+
+ total cpu time spent up to now is 1.4 secs
+
+ per-process dynamical memory: 83.7 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 1.0
+
+ negative rho (up, down): 0.532E-04 0.426E-04
+
+ total cpu time spent up to now is 2.9 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -24.3441 -9.3514 -9.3512 -9.3499
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -22.3562 -7.5362 -7.5323 -7.5290
+
+! total energy = -33.74873854 Ry
+ Harris-Foulkes estimate = -33.71144360 Ry
+ estimated scf accuracy < 0.08079053 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -35.08684301 Ry
+ hartree contribution = 18.83758725 Ry
+ xc contribution = -8.92021244 Ry
+ ewald contribution = -8.51189244 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.06737790 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.01 Bohr mag/cell
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.35E-03, avg # of iterations = 1.0
+
+ negative rho (up, down): 0.191E-06 0.417E-06
+
+ total cpu time spent up to now is 4.3 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -24.9929 -10.4693 -10.4690 -9.0028
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -21.9270 -7.5043 -6.9550 -6.9482
+
+! total energy = -33.76095363 Ry
+ Harris-Foulkes estimate = -33.75290383 Ry
+ estimated scf accuracy < 0.00711496 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -35.20872408 Ry
+ hartree contribution = 18.96970121 Ry
+ xc contribution = -9.01197336 Ry
+ ewald contribution = -8.51189244 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = 0.00193504 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.02 Bohr mag/cell
+
+ iteration # 3 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.19E-04, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 5.5 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -24.9314 -10.6042 -10.6037 -8.5501
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -21.2771 -7.2153 -6.2178 -6.2098
+ EXX: now go back to refine exchange calculation
+ -2.8021320627752750
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.19E-04, avg # of iterations = 2.0
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 6.60E-06, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 13.2 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -28.4113 -12.6356 -12.6350 -10.4066
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -23.3589 -8.8895 -4.6379 -4.6324
+ -2.8021320627752750 -2.8123811852723186 -2.8229343137898226
+ est. exchange err (dexx) = 0.00015200 Ry
+
+! total energy = -33.22330351 Ry
+ Harris-Foulkes estimate = -33.22346150 Ry
+ estimated scf accuracy < 0.00038453 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -38.06993583 Ry
+ hartree contribution = 19.04408357 Ry
+ xc contribution = -7.08647284 Ry
+ ewald contribution = -8.51189244 Ry
+ - averaged Fock potential = 2.81238119 Ry
+ + Fock energy = -1.41146716 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.03 Bohr mag/cell
+
+ convergence has been achieved in 1 iterations
+
+ Forces acting on atoms (Ry/au):
+
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+
+ Total force = 0.000000 Total SCF correction = 0.000358
+
+ Writing output data file o.save
+
+ init_run : 1.36s CPU 1.40s WALL ( 1 calls)
+ electrons : 11.81s CPU 12.29s WALL ( 1 calls)
+ forces : 1.58s CPU 1.59s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
+ potinit : 0.98s CPU 1.00s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 4.23s CPU 4.31s WALL ( 5 calls)
+ sum_band : 0.52s CPU 0.52s WALL ( 5 calls)
+ v_of_rho : 6.43s CPU 6.51s WALL ( 6 calls)
+ mix_rho : 0.09s CPU 0.10s WALL ( 5 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.07s CPU 0.07s WALL ( 24 calls)
+ regterg : 4.18s CPU 4.25s WALL ( 10 calls)
+
+ Called by *egterg:
+ h_psi : 4.19s CPU 4.27s WALL ( 26 calls)
+ g_psi : 0.00s CPU 0.01s WALL ( 14 calls)
+ rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
+
+ Called by h_psi:
+ add_vuspsi : 0.01s CPU 0.02s WALL ( 26 calls)
+
+ General routines
+ calbec : 0.02s CPU 0.03s WALL ( 34 calls)
+ fft : 1.63s CPU 1.65s WALL ( 137 calls)
+ ffts : 1.88s CPU 1.89s WALL ( 156 calls)
+ fftw : 2.12s CPU 2.12s WALL ( 234 calls)
+ davcio : 0.00s CPU 0.01s WALL ( 44 calls)
+
+ Parallel routines
+ EXX routines
+ exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
+ exxinit : 0.16s CPU 0.18s WALL ( 2 calls)
+ vexx : 3.13s CPU 3.20s WALL ( 10 calls)
+ exxen2 : 1.15s CPU 1.15s WALL ( 3 calls)
+
+ PWSCF : 14.83s CPU 15.54s WALL
+
+
+ This run was terminated on: 17:55:37 21Nov2011
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
Added: trunk/espresso/examples/EXX_example/reference/o2.hse.1nlcc.out-80
===================================================================
--- trunk/espresso/examples/EXX_example/reference/o2.hse.1nlcc.out-80 (rev 0)
+++ trunk/espresso/examples/EXX_example/reference/o2.hse.1nlcc.out-80 2011-11-21 17:25:23 UTC (rev 8265)
@@ -0,0 +1,384 @@
+
+ Program PWSCF v.4.3.2 starts on 21Nov2011 at 17:57:18
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote.php
+
+ Parallel version (MPI), running on 1 processors
+
+ EXPERIMENTAL VERSION WITH EXACT EXCHANGE
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 3
+ Waiting for input...
+ Reading input from stdin
+Warning: card &IONS ignored
+Warning: card / ignored
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ gamma-point specific algorithms are used
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 3673 3673 917 167037 167037 20815
+ Tot 1837 1837 459
+
+
+
+ bravais-lattice index = 1
+ lattice parameter (alat) = 12.0000 a.u.
+ unit-cell volume = 1728.0000 (a.u.)^3
+ number of atoms/cell = 2
+ number of atomic types = 1
+ number of electrons = 12.00 (up: 7.00, down: 5.00)
+ number of Kohn-Sham states= 8
+ kinetic-energy cutoff = 80.0000 Ry
+ charge density cutoff = 320.0000 Ry
+ convergence threshold = 5.0E-04
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation = HSE ( 1 412 4 0)
+ EXX-fraction = 0.25
+
+ celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 1.000000 0.000000 0.000000 )
+ a(2) = ( 0.000000 1.000000 0.000000 )
+ a(3) = ( 0.000000 0.000000 1.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 1.000000 0.000000 0.000000 )
+ b(2) = ( 0.000000 1.000000 0.000000 )
+ b(3) = ( 0.000000 0.000000 1.000000 )
+
+
+ PseudoPot. # 1 for read from file:
+ /scratch/dalcorso_sissa/trunk/espresso/examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
+ MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
+ Pseudo is Norm-conserving + core correction, Zval = 6.0
+ RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
+ Using radial grid of 1095 points, 4 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+
+ atomic species valence mass pseudopotential
+ O 6.00 16.00000 ( 1.00)
+
+ Starting magnetic structure
+ atomic species magnetization
+ O 0.200
+
+ 12 Sym. Ops., with inversion, found
+
+
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 O tau( 1) = ( 0.0547706 0.0547706 0.0547706 )
+ 2 O tau( 2) = ( -0.0547706 -0.0547706 -0.0547706 )
+
+ number of k points= 2
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+ k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
+
+ Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
+
+ Largest allocated arrays est. size (Mb) dimensions
+ Kohn-Sham Wavefunctions 1.27 Mb ( 10408, 8)
+ NL pseudopotentials 2.54 Mb ( 10408, 16)
+ Each V/rho on FFT grid 11.39 Mb ( 373248, 2)
+ Each G-vector array 0.64 Mb ( 83519)
+ G-vector shells 0.01 Mb ( 975)
+ Largest temporary arrays est. size (Mb) dimensions
+ Auxiliary wavefunctions 2.54 Mb ( 10408, 32)
+ Each subspace H/S matrix 0.01 Mb ( 32, 32)
+ Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 8)
+ Arrays for rho mixing 45.56 Mb ( 373248, 8)
+
+ Check: negative/imaginary core charge= -0.000243 0.000000
+
+ Initial potential from superposition of free atoms
+ Check: negative starting charge=(component1): -0.000323
+ Check: negative starting charge=(component2): -0.000215
+
+ starting charge 12.00000, renormalised to 12.00000
+
+ negative rho (up, down): 0.323E-03 0.215E-03
+ Starting wfc are 8 atomic wfcs
+
+ total cpu time spent up to now is 1.5 secs
+
+ per-process dynamical memory: 85.6 Mb
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 5.0
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+ ethr = 4.65E-04, avg # of iterations = 1.0
+
+ negative rho (up, down): 0.531E-04 0.376E-04
+
+ total cpu time spent up to now is 4.1 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -32.6923 -20.7800 -14.1740 -13.2354 -13.2354 -6.4847 -6.4847 1.4050
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -30.5093 -18.7553 -12.1687 -11.3460 -11.3460 -4.5458 -4.5458 1.7194
+
+! total energy = -67.95761579 Ry
+ Harris-Foulkes estimate = -67.95564302 Ry
+ estimated scf accuracy < 0.05515757 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -99.69976452 Ry
+ hartree contribution = 51.93688919 Ry
+ xc contribution = -18.29642990 Ry
+ ewald contribution = -1.98727073 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = 0.08896017 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.02 Bohr mag/cell
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 4.60E-04, avg # of iterations = 2.0
+
+ negative rho (up, down): 0.377E-05 0.261E-05
+
+ total cpu time spent up to now is 5.8 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -32.7925 -19.9482 -13.1441 -13.0673 -13.0673 -6.1698 -6.1698 1.5074
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -31.2298 -18.0271 -11.8130 -11.1681 -11.1681 -3.9691 -3.9691 1.7669
+
+! total energy = -67.96920055 Ry
+ Harris-Foulkes estimate = -67.96571078 Ry
+ estimated scf accuracy < 0.00295181 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -99.59380876 Ry
+ hartree contribution = 51.91022629 Ry
+ xc contribution = -18.29021966 Ry
+ ewald contribution = -1.98727073 Ry
+ - averaged Fock potential = -0.00000000 Ry
+ + Fock energy = 0.00000000 Ry
+ scf correction = -0.00812770 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.03 Bohr mag/cell
+
+ iteration # 3 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 2.46E-05, avg # of iterations = 2.5
+
+ total cpu time spent up to now is 7.4 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -32.6780 -19.9907 -13.0963 -13.0870 -13.0870 -6.2605 -6.2605 1.5082
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -31.3259 -18.1041 -12.0179 -11.1594 -11.1594 -3.9294 -3.9294 1.7559
+ EXX: now go back to refine exchange calculation
+ -5.5706268677380280
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 2.46E-05, avg # of iterations = 4.5
+
+ total cpu time spent up to now is 23.9 secs
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -35.8987 -22.8317 -15.0702 -15.0702 -14.6190 -7.8903 -7.8903 1.8611
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 band energies (ev):
+
+ -34.1754 -20.0983 -13.4413 -12.0378 -12.0378 -2.7073 -2.7073 2.0600
+
+! total energy = -66.83484483 Ry
+ Harris-Foulkes estimate = -66.83531484 Ry
+ estimated scf accuracy < 0.00104511 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -105.13019037 Ry
+ hartree contribution = 51.88226268 Ry
+ xc contribution = -14.35947289 Ry
+ ewald contribution = -1.98727073 Ry
+ - averaged Fock potential = 5.57136975 Ry
+ + Fock energy = -2.78531343 Ry
+ scf correction = -0.02548695 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.07 Bohr mag/cell
+
+ iteration # 2 ecut= 80.00 Ry beta=0.70
+ Davidson diagonalization with overlap
+ ethr = 8.71E-06, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 34.0 secs
+
+ End of self-consistent calculation
+
+ ------ SPIN UP ------------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -35.9926 -22.9264 -15.1575 -15.1575 -14.7079 -8.0036 -8.0036 1.8614
+
+ ------ SPIN DOWN ----------
+
+
+ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
+
+ -34.2595 -20.1700 -13.5288 -12.0956 -12.0956 -2.7715 -2.7715 2.0524
+ -5.5706268677380280 -5.5782211504891297 -5.5865504388903133
+ est. exchange err (dexx) = 0.00036750 Ry
+
+! total energy = -66.83539269 Ry
+ Harris-Foulkes estimate = -66.83539822 Ry
+ estimated scf accuracy < 0.00009929 Ry
+
+ The total energy is the sum of the following terms:
+
+ one-electron contribution = -105.25562077 Ry
+ hartree contribution = 51.99750502 Ry
+ xc contribution = -14.37495214 Ry
+ ewald contribution = -1.98727073 Ry
+ - averaged Fock potential = 5.57822115 Ry
+ + Fock energy = -2.79327522 Ry
+
+ total magnetization = 2.00 Bohr mag/cell
+ absolute magnetization = 2.08 Bohr mag/cell
+
+ convergence has been achieved in 2 iterations
+
+ Forces acting on atoms (Ry/au):
+
+ atom 1 type 1 force = -0.01745547 -0.01745547 -0.01745547
+ atom 2 type 1 force = 0.01745547 0.01745547 0.01745547
+
+ Total force = 0.042757 Total SCF correction = 0.017054
+ SCF correction compared to forces is large: reduce conv_thr to get better values
+
+ Writing output data file o2.save
+
+ init_run : 1.48s CPU 1.53s WALL ( 1 calls)
+ electrons : 33.40s CPU 34.02s WALL ( 1 calls)
+ forces : 1.68s CPU 1.69s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.20s CPU 0.20s WALL ( 1 calls)
+ potinit : 0.99s CPU 1.02s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 18.95s CPU 19.09s WALL ( 6 calls)
+ sum_band : 0.89s CPU 0.89s WALL ( 6 calls)
+ v_of_rho : 8.18s CPU 8.25s WALL ( 7 calls)
+ mix_rho : 0.13s CPU 0.15s WALL ( 6 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.09s CPU 0.09s WALL ( 28 calls)
+ regterg : 18.85s CPU 18.97s WALL ( 12 calls)
+
+ Called by *egterg:
+ h_psi : 18.64s CPU 18.77s WALL ( 48 calls)
+ g_psi : 0.02s CPU 0.02s WALL ( 34 calls)
+ rdiaghg : 0.01s CPU 0.01s WALL ( 42 calls)
+
+ Called by h_psi:
+ add_vuspsi : 0.10s CPU 0.10s WALL ( 48 calls)
+
+ General routines
+ calbec : 0.13s CPU 0.13s WALL ( 56 calls)
+ fft : 1.89s CPU 1.90s WALL ( 158 calls)
+ ffts : 11.43s CPU 11.45s WALL ( 952 calls)
+ fftw : 5.69s CPU 5.71s WALL ( 630 calls)
+ davcio : 0.00s CPU 0.03s WALL ( 52 calls)
+
+ Parallel routines
+ EXX routines
+ exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
+ exxinit : 0.29s CPU 0.31s WALL ( 2 calls)
+ vexx : 15.47s CPU 15.59s WALL ( 17 calls)
+ exxen2 : 5.73s CPU 5.74s WALL ( 4 calls)
+
+ PWSCF : 36.65s CPU 37.52s WALL
+
+
+ This run was terminated on: 17:57:55 21Nov2011
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
Modified: trunk/espresso/examples/EXX_example/run_example
===================================================================
--- trunk/espresso/examples/EXX_example/run_example 2011-11-21 16:41:56 UTC (rev 8264)
+++ trunk/espresso/examples/EXX_example/run_example 2011-11-21 17:25:23 UTC (rev 8265)
@@ -197,8 +197,14 @@
$ECHO
PSEUDO_DIR=$EXAMPLE_DIR/Pseudo
$ECHO " pseudo directory changed to: $PSEUDO_DIR"
+$ECHO
-xc=pbe0
+
+for xc in pbe0 hse ; do
+
+$ECHO " Exchange and correlation is: " $xc "...\c"
+$ECHO
+
ps=1nlcc
ecut=80
@@ -461,7 +467,7 @@
$ECHO " running o2 molecule..\c"
$PW_COMMAND < o2.inp > o2.$xc.$ps.out-$ecut
$ECHO " done"
-$ECHO " summarize"
+$ECHO
cat > summarize << EOF
grep -e ! n.$xc.$ps.out-$ecut | tail -1 | awk '{print \$5}' > N
grep -e ! n2.$xc.$ps.out-$ecut | tail -1 | awk '{print \$5}' > N2
@@ -475,6 +481,8 @@
rm C N O CO O2 N2
EOF
sh summarize
+$ECHO
+done
#rm -f *.inp
rm -fr $TMP_DIR/*
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