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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:
giannozz 2007-08-31 09:54:41 +00:00
parent ba8f4ef5c8
commit 1eb2593ce8
24 changed files with 12256 additions and 786 deletions
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4
tests/README
View File

@ -46,9 +46,11 @@ relax2 Al forces in metals
bfgs_ndim=3
wavefunction extrapolation
md Si verlet algorithm
vc-relax1 As Variable-cell optimization at P= 0 Pa
vc-relax2 As Variable-cell optimization at P=500 Pa
Tests are still missing for:
forces with core corrections
old PP formats
dft: blyp, pw91, lda+U, metaGGA
calculation: bands, vc-relax, vc-md, neb, metadynamics
calculation: bands, vc-md, neb, metadynamics

1
tests/atom-pbe.in
View File

@ -14,6 +14,7 @@
/
&electrons
mixing_beta=0.25,
conv_thr=1.0e-8
/
ATOMIC_SPECIES
O 15.99994 O.pbe-rrkjus.UPF

142
tests/atom-pbe.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ...
Today is 14Aug2007 at 11:39:26
Today is 30Aug2007 at 17: 7:52
Parallel version (MPI)
@ -34,7 +34,7 @@
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
@ -104,7 +104,7 @@
negative rho (up, down): 0.747E-05 0.000E+00
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 2.34 secs
total cpu time spent up to now is 2.32 secs
Self-consistent Calculation
@ -120,7 +120,7 @@
negative rho (up, down): 0.581E-05 0.000E+00
total cpu time spent up to now is 3.27 secs
total cpu time spent up to now is 3.23 secs
total energy = -31.37477485 Ry
Harris-Foulkes estimate = -31.35376248 Ry
@ -132,7 +132,7 @@
negative rho (up, down): 0.120E-03 0.000E+00
total cpu time spent up to now is 3.95 secs
total cpu time spent up to now is 3.90 secs
total energy = -31.37481945 Ry
Harris-Foulkes estimate = -31.37477953 Ry
@ -144,7 +144,7 @@
negative rho (up, down): 0.211E-03 0.000E+00
total cpu time spent up to now is 4.64 secs
total cpu time spent up to now is 4.58 secs
total energy = -31.37484030 Ry
Harris-Foulkes estimate = -31.37482928 Ry
@ -154,83 +154,119 @@
Davidson diagonalization with overlap
ethr = 2.04E-07, avg # of iterations = 1.0
negative rho (up, down): 0.470E-05 0.000E+00
negative rho (up, down): 0.120E-03 0.000E+00
total cpu time spent up to now is 5.26 secs
total cpu time spent up to now is 5.25 secs
total energy = -31.37483692 Ry
Harris-Foulkes estimate = -31.37484103 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 7.59E-10, avg # of iterations = 2.0
negative rho (up, down): 0.696E-04 0.000E+00
total cpu time spent up to now is 5.92 secs
total energy = -31.37483537 Ry
Harris-Foulkes estimate = -31.37483698 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.79E-10, avg # of iterations = 2.0
negative rho (up, down): 0.449E-04 0.000E+00
total cpu time spent up to now is 6.60 secs
total energy = -31.37483509 Ry
Harris-Foulkes estimate = -31.37483537 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.79E-10, avg # of iterations = 2.0
negative rho (up, down): 0.473E-05 0.000E+00
total cpu time spent up to now is 7.21 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-23.2944 -8.2856 -8.2856 -8.2856 -0.5614 4.3501
-23.2947 -8.2859 -8.2859 -8.2859 -0.5460 4.3572
highest occupied, lowest unoccupied level (ev): -8.2856 -0.5614
highest occupied, lowest unoccupied level (ev): -8.2859 -0.5460
! total energy = -31.37483326 Ry
Harris-Foulkes estimate = -31.37484103 Ry
estimated scf accuracy < 0.00000005 Ry
! total energy = -31.37483337 Ry
Harris-Foulkes estimate = -31.37483510 Ry
estimated scf accuracy < 2.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.90095614 Ry
hartree contribution = 17.20616341 Ry
xc contribution = -6.46576953 Ry
one-electron contribution = -31.90049145 Ry
hartree contribution = 17.20555629 Ry
xc contribution = -6.46562721 Ry
ewald contribution = -10.21427100 Ry
convergence has been achieved in 4 iterations
convergence has been achieved in 7 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.40
-0.00009790 -0.00000000 -0.00000000 -14.40 -0.00 -0.00
-0.00000000 -0.00009790 0.00000000 -0.00 -14.40 0.00
-0.00000000 0.00000000 -0.00009790 -0.00 0.00 -14.40
total stress (Ry/bohr**3) (kbar) P= -14.43
-0.00009810 -0.00000000 -0.00000000 -14.43 -0.00 -0.00
-0.00000000 -0.00009810 0.00000000 -0.00 -14.43 0.00
-0.00000000 0.00000000 -0.00009810 -0.00 0.00 -14.43
Writing output data file pwscf.save
PWSCF : 6.24s CPU time, 7.14s wall time
PWSCF : 8.19s CPU time, 9.22s wall time
init_run : 2.13s CPU
electrons : 2.93s CPU
init_run : 2.12s CPU
electrons : 4.90s CPU
stress : 0.90s CPU
electrons : 2.93s CPU
c_bands : 0.23s CPU ( 5 calls, 0.047 s avg)
sum_band : 0.69s CPU ( 5 calls, 0.138 s avg)
v_of_rho : 1.68s CPU ( 5 calls, 0.336 s avg)
v_h : 0.09s CPU ( 5 calls, 0.019 s avg)
v_xc : 1.58s CPU ( 5 calls, 0.317 s avg)
newd : 0.43s CPU ( 5 calls, 0.086 s avg)
mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
electrons : 4.90s CPU
c_bands : 0.35s CPU ( 8 calls, 0.044 s avg)
sum_band : 1.05s CPU ( 8 calls, 0.131 s avg)
v_of_rho : 2.70s CPU ( 8 calls, 0.338 s avg)
v_h : 0.15s CPU ( 8 calls, 0.019 s avg)
v_xc : 2.55s CPU ( 8 calls, 0.319 s avg)
newd : 0.64s CPU ( 8 calls, 0.080 s avg)
mix_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
c_bands : 0.23s CPU ( 5 calls, 0.047 s avg)
init_us_2 : 0.01s CPU ( 11 calls, 0.001 s avg)
cegterg : 0.22s CPU ( 5 calls, 0.045 s avg)
c_bands : 0.35s CPU ( 8 calls, 0.044 s avg)
init_us_2 : 0.02s CPU ( 17 calls, 0.001 s avg)
cegterg : 0.34s CPU ( 8 calls, 0.042 s avg)
sum_band : 0.69s CPU ( 5 calls, 0.138 s avg)
becsum : 0.00s CPU ( 5 calls, 0.000 s avg)
addusdens : 0.44s CPU ( 5 calls, 0.088 s avg)
sum_band : 1.05s CPU ( 8 calls, 0.131 s avg)
becsum : 0.00s CPU ( 8 calls, 0.000 s avg)
addusdens : 0.65s CPU ( 8 calls, 0.081 s avg)
cegterg : 0.22s CPU ( 5 calls, 0.045 s avg)
h_psi : 0.19s CPU ( 26 calls, 0.007 s avg)
g_psi : 0.00s CPU ( 20 calls, 0.000 s avg)
diaghg : 0.01s CPU ( 24 calls, 0.000 s avg)
update : 0.01s CPU ( 20 calls, 0.000 s avg)
last : 0.00s CPU ( 5 calls, 0.000 s avg)
cegterg : 0.34s CPU ( 8 calls, 0.042 s avg)
h_psi : 0.28s CPU ( 35 calls, 0.008 s avg)
g_psi : 0.01s CPU ( 26 calls, 0.000 s avg)
diaghg : 0.01s CPU ( 33 calls, 0.000 s avg)
update : 0.01s CPU ( 26 calls, 0.000 s avg)
last : 0.00s CPU ( 8 calls, 0.000 s avg)
h_psi : 0.19s CPU ( 26 calls, 0.007 s avg)
init : 0.00s CPU ( 26 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 26 calls, 0.000 s avg)
s_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
h_psi : 0.28s CPU ( 35 calls, 0.008 s avg)
init : 0.00s CPU ( 35 calls, 0.000 s avg)
add_vuspsi : 0.01s CPU ( 35 calls, 0.000 s avg)
s_psi : 0.01s CPU ( 35 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 5 calls, 0.000 s avg)
cft3 : 1.10s CPU ( 77 calls, 0.014 s avg)
cft3s : 0.16s CPU ( 121 calls, 0.001 s avg)
interpolate : 0.19s CPU ( 10 calls, 0.019 s avg)
davcio : 0.00s CPU ( 4 calls, 0.001 s avg)
ccalbec : 0.00s CPU ( 8 calls, 0.000 s avg)
cft3 : 1.69s CPU ( 119 calls, 0.014 s avg)
cft3s : 0.25s CPU ( 184 calls, 0.001 s avg)
interpolate : 0.31s CPU ( 16 calls, 0.019 s avg)
davcio : 0.01s CPU ( 7 calls, 0.001 s avg)
Parallel routines

1
tests/atom-sigmapbe.in
View File

@ -15,6 +15,7 @@
/
&electrons
mixing_beta=0.25,
conv_thr=1.0e-8
/
ATOMIC_SPECIES
O 15.99994 O.pbe-rrkjus.UPF

253
tests/atom-sigmapbe.ref
View File

@ -1,6 +1,6 @@
Program PWSCF v.3.2cvs starts ...
Today is 14Aug2007 at 11:39:33
Today is 30Aug2007 at 17:11:50
Parallel version (MPI)
@ -34,7 +34,7 @@
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
@ -115,7 +115,7 @@
negative rho (up, down): 0.373E-05 0.373E-05
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 2.81 secs
total cpu time spent up to now is 2.79 secs
Self-consistent Calculation
@ -125,7 +125,7 @@
negative rho (up, down): 0.338E-05 0.244E-05
total cpu time spent up to now is 4.45 secs
total cpu time spent up to now is 4.42 secs
total energy = -31.42253659 Ry
Harris-Foulkes estimate = -31.37476876 Ry
@ -140,7 +140,7 @@
negative rho (up, down): 0.479E-02 0.770E-02
total cpu time spent up to now is 5.79 secs
total cpu time spent up to now is 5.74 secs
total energy = -31.48686990 Ry
Harris-Foulkes estimate = -31.42287679 Ry
@ -155,7 +155,7 @@
negative rho (up, down): 0.360E-02 0.540E-02
total cpu time spent up to now is 7.16 secs
total cpu time spent up to now is 7.09 secs
total energy = -31.49073341 Ry
Harris-Foulkes estimate = -31.49015813 Ry
@ -170,7 +170,7 @@
negative rho (up, down): 0.279E-02 0.353E-02
total cpu time spent up to now is 8.60 secs
total cpu time spent up to now is 8.51 secs
total energy = -31.49119061 Ry
Harris-Foulkes estimate = -31.49083984 Ry
@ -185,7 +185,7 @@
negative rho (up, down): 0.198E-02 0.226E-02
total cpu time spent up to now is 10.03 secs
total cpu time spent up to now is 9.92 secs
total energy = -31.49107660 Ry
Harris-Foulkes estimate = -31.49121504 Ry
@ -200,7 +200,7 @@
negative rho (up, down): 0.134E-02 0.151E-02
total cpu time spent up to now is 11.47 secs
total cpu time spent up to now is 11.35 secs
total energy = -31.49106163 Ry
Harris-Foulkes estimate = -31.49108085 Ry
@ -215,7 +215,7 @@
negative rho (up, down): 0.897E-03 0.100E-02
total cpu time spent up to now is 12.95 secs
total cpu time spent up to now is 12.81 secs
total energy = -31.49110106 Ry
Harris-Foulkes estimate = -31.49106234 Ry
@ -228,9 +228,144 @@
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.0
negative rho (up, down): 0.112E-04 0.300E-06
negative rho (up, down): 0.587E-03 0.655E-03
total cpu time spent up to now is 14.46 secs
total cpu time spent up to now is 14.28 secs
total energy = -31.49108380 Ry
Harris-Foulkes estimate = -31.49110152 Ry
estimated scf accuracy < 0.00000068 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.0
negative rho (up, down): 0.381E-03 0.428E-03
total cpu time spent up to now is 15.76 secs
total energy = -31.49105632 Ry
Harris-Foulkes estimate = -31.49108390 Ry
estimated scf accuracy < 0.00000052 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 8.69E-09, avg # of iterations = 2.0
negative rho (up, down): 0.233E-03 0.271E-03
total cpu time spent up to now is 17.27 secs
total energy = -31.49104104 Ry
Harris-Foulkes estimate = -31.49105654 Ry
estimated scf accuracy < 0.00000039 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 1.5
negative rho (up, down): 0.141E-03 0.166E-03
total cpu time spent up to now is 18.79 secs
total energy = -31.49104682 Ry
Harris-Foulkes estimate = -31.49104106 Ry
estimated scf accuracy < 0.00000024 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.96E-09, avg # of iterations = 2.0
negative rho (up, down): 0.885E-04 0.991E-04
total cpu time spent up to now is 20.33 secs
total energy = -31.49105222 Ry
Harris-Foulkes estimate = -31.49104688 Ry
estimated scf accuracy < 0.00000006 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 13 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 9.38E-10, avg # of iterations = 2.0
negative rho (up, down): 0.575E-04 0.573E-04
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
tests/check-pw.x.j
View File

@ -10,8 +10,10 @@
# Input data: *.in, reference results: *.res, output: *.out
# ./check-pw.x.j checks all *.in files
# ./check-pw.x.j "some file(s)" checks the specified files
# Example:
# ./check-pw.x.j atom*.in lsda*
# 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!"

1
tests/lsda.in
View File

@ -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
View File

@ -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
View File

@ -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

2
tests/md.in
View File

@ -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

1
tests/noncolin.in
View File

@ -13,6 +13,7 @@
/
&electrons
mixing_beta = 0.2
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Fe 55.847 Fe.pz-nd-rrkjus.UPF

434
tests/noncolin.ref
View File

@ -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

112
tests/noncolin.ref2
View File

@ -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)

1
tests/uspp-singlegrid.in
View File

@ -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

166
tests/uspp-singlegrid.ref
View File

@ -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

1
tests/uspp.in
View File

@ -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
View File

@ -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
View File

@ -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)

1
tests/uspp2.in
View File

@ -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
View File

@ -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

37
tests/vc-relax1.in Executable file
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@ -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

6097
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36
tests/vc-relax2.in Executable file
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@ -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

4803
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